diff --git a/docs/references/from-zotero.bib b/docs/references/from-zotero.bib index b3a2276..6858324 100644 --- a/docs/references/from-zotero.bib +++ b/docs/references/from-zotero.bib @@ -132,7 +132,7 @@ @article{amroucheExperimentalComputationalStudy2011 } @article{andersonProtonRelaxationTimes1956, - title = {Proton {{Relaxation Times}} in {{H}} 2 {{O}}— {{D}} 2 {{O Mixtures}}}, + title = {Proton {{Relaxation Times}} in {{H2 O-D2O Mixtures}}}, author = {Anderson, W. A. and Arnold, J. T.}, date = {1956-01-15}, journaltitle = {Physical Review}, @@ -412,6 +412,22 @@ @article{bloembergenRelaxationEffectsNuclear1948 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/652XEHWU/bloembergen1948.pdf} } +@article{bocquetNanofluidicsBulkInterfaces2010, + title = {Nanofluidics, from Bulk to Interfaces}, + author = {Bocquet, Lydéric and Charlaix, Elisabeth}, + date = {2010}, + journaltitle = {Chemical Society Reviews}, + volume = {39}, + number = {3}, + pages = {1073--1095}, + publisher = {Royal Society of Chemistry}, + doi = {10.1039/B909366B}, + url = {https://pubs.rsc.org/en/content/articlelanding/2010/cs/b909366b}, + urldate = {2024-03-05}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/PHVLH97N/Bocquet and Charlaix - 2010 - Nanofluidics, from bulk to interfaces.pdf} +} + @article{bollingerStructureThermodynamicsPositionDependent2014, title = {Structure, {{Thermodynamics}}, and {{Position-Dependent Diffusivity}} in {{Fluids}} with {{Sinusoidal Density Variations}}}, author = {Bollinger, Jonathan A. and Jain, Avni and Truskett, Thomas M.}, @@ -759,26 +775,6 @@ @article{chemmiNoninvasiveExperimentalEvidence2016 } @article{chengAdsorptionEthanolVapor2012, - title = {Adsorption of {{Ethanol Vapor}} on {{Mica Surface}} under {{Different Relative Humidities}}: {{A Molecular Simulation Study}}}, - shorttitle = {Adsorption of {{Ethanol Vapor}} on {{Mica Surface}} under {{Different Relative Humidities}}}, - author = {Cheng, Tao and Sun, Huai}, - date = {2012-08-09}, - journaltitle = {The Journal of Physical Chemistry C}, - shortjournal = {J. Phys. Chem. C}, - volume = {116}, - number = {31}, - pages = {16436--16446}, - issn = {1932-7447, 1932-7455}, - doi = {10.1021/jp3020595}, - url = {https://pubs.acs.org/doi/10.1021/jp3020595}, - urldate = {2023-08-09}, - abstract = {The adsorption of ethanol vapor on a mica surface at 298 K and different relative humidities (RHs) are studied using grand canonical Monte Carlo and molecular dynamics simulations. The simulations show that the adsorbed ethanol molecules form a monolayer on the mica surface, sharply contrasting the behavior of water, which forms multiple adsorption layers on the mica surface. Simulations of an ethanol and water mixture reveal that the adsorbed molecules are segregated into a water-rich domain near the mica surface and an ethanol-rich domain on top of the water-rich domain. The water-rich domain exhibits multilayers unless the RH is extremely low ({$<$}1\%), whereas the ethanol-rich domain exhibits a monolayer. These findings are supported by calculations of the isosteric heats of adsorption and analyses of configurations, concentrations, and diffusivities of molecules in different layers.}, - langid = {english}, - keywords = {ethanol,MD}, - file = {/home/simon/snap/zotero-snap/common/Zotero/storage/EB6I6IRC/Cheng and Sun - 2012 - Adsorption of Ethanol Vapor on Mica Surface under .pdf} -} - -@article{chengAdsorptionEthanolVapor2012a, title = {Adsorption of {{Ethanol Vapor}} on {{Mica Surface}} under {{Different Relative Humidities}}: {{A Molecular Simulation Study}}}, shorttitle = {Adsorption of {{Ethanol Vapor}} on {{Mica Surface}} under {{Different Relative Humidities}}}, author = {Cheng, Tao and Sun, Huai}, @@ -794,7 +790,7 @@ @article{chengAdsorptionEthanolVapor2012a urldate = {2023-07-12}, abstract = {The adsorption of ethanol vapor on a mica surface at 298 K and different relative humidities (RHs) are studied using grand canonical Monte Carlo and molecular dynamics simulations. The simulations show that the adsorbed ethanol molecules form a monolayer on the mica surface, sharply contrasting the behavior of water, which forms multiple adsorption layers on the mica surface. Simulations of an ethanol and water mixture reveal that the adsorbed molecules are segregated into a water-rich domain near the mica surface and an ethanol-rich domain on top of the water-rich domain. The water-rich domain exhibits multilayers unless the RH is extremely low ({$<$}1\%), whereas the ethanol-rich domain exhibits a monolayer. These findings are supported by calculations of the isosteric heats of adsorption and analyses of configurations, concentrations, and diffusivities of molecules in different layers.}, langid = {english}, - keywords = {heat,MD,water-ethanol}, + keywords = {ethanol,heat,MD,water-ethanol}, file = {/home/simon/snap/zotero-snap/common/Zotero/storage/SVFSQXNV/Cheng and Sun - 2012 - Adsorption of Ethanol Vapor on Mica Surface under .pdf} } @@ -1068,6 +1064,24 @@ @article{duComparativeAnalysisCalculation2020 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/N4CRF7DI/Du et al. - 2020 - Comparative analysis of calculation method of adso.pdf} } +@article{duHighPerformanceCarboxylatedPolymers2009, + title = {High-{{Performance Carboxylated Polymers}} of {{Intrinsic Microporosity}} ({{PIMs}}) with {{Tunable Gas Transport Properties}}}, + author = {Du, Naiying and Robertson, Gilles P. and Song, Jingshe and Pinnau, Ingo and Guiver, Michael D.}, + date = {2009-08-25}, + journaltitle = {Macromolecules}, + shortjournal = {Macromolecules}, + volume = {42}, + number = {16}, + pages = {6038--6043}, + issn = {0024-9297, 1520-5835}, + doi = {10.1021/ma9009017}, + url = {https://pubs.acs.org/doi/10.1021/ma9009017}, + urldate = {2024-03-04}, + abstract = {Carboxylated polymers of intrinsic microporosity (carboxylated PIMs) are reported as potential high-performance materials for membrane-based gas separation. Carboxylated PIM membranes were prepared by in situ hydrolysis of the nitrile groups of PIM-1 films. Structural characterization was performed by Fourier transform infrared spectroscopy (FTIR) and proton nuclear magnetic resonance (1H NMR). The degree of hydrolysis was determined by carbon elemental analysis. The thermal properties were evaluated by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). Compared with PIM-1, carboxylated PIMs with different degrees of hydrolysis have similar thermal and mechanical properties but show higher selectivity for gas pairs such as O2/N2, CO2/N2, He/N2, and H2/N2 with a corresponding decrease in permeability. Selectivity coupled to high permeability combines to exceed the Robeson upper-bound line for the O2/N2 gas pair. This work demonstrates that significant improvements in gas separation properties may be obtained through postmodification of nitrile-based PIM membranes. The present work improves the understanding of the relationship of structure/permeation properties and also extends the PIM spectrum beyond those reported previously. In addition, the incorporation of carboxylic acid sites has the potential for further modification reactions such as grafting and cross-linking.}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/8LSFFMXT/Du et al. - 2009 - High-Performance Carboxylated Polymers of Intrinsi.pdf} +} + @article{edwardMolecularVolumesStokesEinstein1970, title = {Molecular Volumes and the {{Stokes-Einstein}} Equation}, author = {Edward, John T.}, @@ -1141,6 +1155,24 @@ @article{falkMolecularOriginFast2010 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/ALE3K2KA/Falk et al. - 2010 - Molecular Origin of Fast Water Transport in Carbon.pdf} } +@article{fangPolymersIntrinsicMicroporosity2010, + title = {Polymers of Intrinsic Microporosity for Gas Permeation: A Molecular Simulation Study}, + shorttitle = {Polymers of Intrinsic Microporosity for Gas Permeation}, + author = {Fang, Weijie and Zhang, Liling and Jiang, Jianwen}, + date = {2010-10}, + journaltitle = {Molecular Simulation}, + shortjournal = {Molecular Simulation}, + volume = {36}, + number = {12}, + pages = {992--1003}, + issn = {0892-7022, 1029-0435}, + doi = {10.1080/08927022.2010.498828}, + url = {http://www.tandfonline.com/doi/abs/10.1080/08927022.2010.498828}, + urldate = {2024-03-04}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/9WXBH5KR/Fang et al. - 2010 - Polymers of intrinsic microporosity for gas permea.pdf} +} + @article{fanInvestigationInteractionPolar2016, title = {Investigation of the {{Interaction}} of {{Polar Molecules}} on {{Graphite Surface}}: {{Prediction}} of {{Isosteric Heat}} of {{Adsorption}} at {{Zero Surface Coverage}}}, shorttitle = {Investigation of the {{Interaction}} of {{Polar Molecules}} on {{Graphite Surface}}}, @@ -1338,6 +1370,24 @@ @article{fuentes-azcatlNonPolarizableForceField2014 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/KH3MNTLL/Fuentes-Azcatl and Alejandre - 2014 - Non-Polarizable Force Field of Water Based on the .pdf} } +@article{fuocoComparisonPureMixed2020, + title = {Comparison of Pure and Mixed Gas Permeation of the Highly Fluorinated Polymer of Intrinsic Microporosity {{PIM-2}} under Dry and Humid Conditions: {{Experiment}} and Modelling}, + shorttitle = {Comparison of Pure and Mixed Gas Permeation of the Highly Fluorinated Polymer of Intrinsic Microporosity {{PIM-2}} under Dry and Humid Conditions}, + author = {Fuoco, Alessio and Satilmis, Bekir and Uyar, Tamer and Monteleone, Marcello and Esposito, Elisa and Muzzi, Chiara and Tocci, Elena and Longo, Mariagiulia and De Santo, Maria Penelope and Lanč, Marek and Friess, Karel and Vopička, Ondřej and Izák, Pavel and Jansen, Johannes C.}, + date = {2020-01-15}, + journaltitle = {Journal of Membrane Science}, + shortjournal = {Journal of Membrane Science}, + volume = {594}, + pages = {117460}, + issn = {0376-7388}, + doi = {10.1016/j.memsci.2019.117460}, + url = {https://www.sciencedirect.com/science/article/pii/S0376738819323956}, + urldate = {2024-03-04}, + abstract = {This manuscript describes the gas separation performance of PIM-2, a partially fluorinated linear copolymer synthesized from 5,5′,6,6′-tetrahydroxy-3,3,3′,3′-tetramethylspirobisindane (TTSBI) and decafluorobiphenyl (DFBP). As one of the early members of the family of polymers of intrinsic microporosity, it had never been tested as a gas separation membrane because of insufficient mechanical resistance. This has been solved only recently, allowing the preparation of robust self-standing films. Molecular modelling studies demonstrated a high fractional free volume (34\%) and an elevated surface area (642\,m2\,g−1), and the latter is in good agreement with experimental BET results. Pure gas permeabilities measured on a fixed-volume time-lag instrument at 1\,bar compare well with the results of mixed separation tests on a variable volume setup from 1-6\,bar(a). Molecular modelling and independent sorption measurements on a gravimetric sorption balance both show strong dual-mode sorption behaviour, especially for CO2 and to a lesser extent for CH4. Temperature-dependent pure gas permeation measurements show typical Arrhenius behaviour, with a clear increase in the activation energy for diffusion with the increasing molecular size of the gas, indicating high size-selectivity. This is in agreement with the highly rigid PIM structure, determined by AFM force spectroscopy measurements. The dual-mode behaviour results in a moderate pressure dependence of the CO2 permeability and the CO2/N2 and CO2/CH4 selectivity, all slightly decreasing with increasing pressure. The presence of humidity in the gas stream has a remarkable small effect on the membrane performance, which is probably due to the high fluorine content and the consequently low water vapour solubility in the polymer, as confirmed by gravimetric sorption measurements. The manuscript describes an extensive study on the structure-property relationships in PIM-2.}, + keywords = {Carbon capture,Gas separation membrane,Humid gas permeation,Molecular modelling,Polymer of intrinsic microporosity}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/7FLZ95S7/Fuoco et al. - 2020 - Comparison of pure and mixed gas permeation of the.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/B8IXIMHF/S0376738819323956.html} +} + @article{gaoEffectAdsorbedAlcohol2017, title = {Effect of {{Adsorbed Alcohol Layers}} on the {{Behavior}} of {{Water Molecules Confined}} in a {{Graphene Nanoslit}}: {{A Molecular Dynamics Study}}}, shorttitle = {Effect of {{Adsorbed Alcohol Layers}} on the {{Behavior}} of {{Water Molecules Confined}} in a {{Graphene Nanoslit}}}, @@ -1414,6 +1464,24 @@ @article{geskeMolecularDynamicsSimulations2018 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/IVFM5CBM/Geske et al. - 2018 - Molecular Dynamics Simulations of Water, Silica, a.pdf} } +@article{ghasemnejad-afsharEffectSideBranch2020, + title = {Effect of Side Branch on Gas Separation Performance of Triptycene Based {{PIM}} Membrane: {{A}} Molecular Simulation Study}, + shorttitle = {Effect of Side Branch on Gas Separation Performance of Triptycene Based {{PIM}} Membrane}, + author = {Ghasemnejad-Afshar, Ehsan and Amjad-Iranagh, Sepideh and Zarif, Mahdi and Modarress, Hamid}, + date = {2020-03-01}, + journaltitle = {Polymer Testing}, + shortjournal = {Polymer Testing}, + volume = {83}, + pages = {106339}, + issn = {0142-9418}, + doi = {10.1016/j.polymertesting.2020.106339}, + url = {https://www.sciencedirect.com/science/article/pii/S0142941819314953}, + urldate = {2024-03-04}, + abstract = {In this study ab initio calculations, molecular dynamics (MD) and Monte Carlo (MC) simulation techniques are used to investigate the structural properties of triptycene based polymers of intrinsic microporosity (PIMs), consisting of polyimide branched with the side groups: C4H9, C3H7, CH3 and CF3, to evaluate their performance as polymeric membrane for separation of gases, O2, N2, CO2, CH4 and H2S, which are the constituents of natural gas and their separation is of high industrial interest. In the course of MD simulation, initially, the branched polyimide membranes are built to obtain the PIMs' model. Then the low-density membrane models undergo a consecutive simulation procedure of compression and relaxation to achieve the experimental density of equilibrated membrane. The structure of the constructed membranes is analyzed by calculating: dihedral angles, radius of gyration, fractional free volume, accessible free volume, cavity size distribution, and surface area. The behavior of the membranes against penetration and permeation of the studied gases is determined by evaluating the diffusion and solubility coefficients of the gases and by employing MD and MC simulation techniques, respectively. Comparison of the structural properties of the membranes shows that the PIM membranes with larger side branch groups in their polymeric chain structure are more rigid and therefore, due to restriction in chain packing and cavity formation between polymer chains, the free volume in the membrane's structure increases which as a result would promote the diffusion and permeation of gases into the membrane, where, the obtained results indicate that the membrane with C4H9, as the largest side branch in its polymer chain, has the greatest diffusivity and permeation. Also, the highest selectivity for all studied binary gas mixtures is manifested by the PIM membrane with C4H9 at its side branch, however, for (CO2/CH4) and (H2S/CH4) binary mixtures CF3 as the side branch of PIM membrane represents an acceptable selectivity. The obtained results illustrate that in addition to the membrane free volume, other parameters are influential in gas separation by these polymeric membranes which require further consideration. These parameters include gas adsorption, specific surface area of the membrane for adsorption, the size of gas molecules and their interaction with the PIM membranes which need to be investigated and discussed in the light of the obtained results. To the best of knowledge, based on a thorough investigation of the literature, no similar work can be cited which includes detailed properties of PIM membranes at the atomic scale by using quantum mechanical and simulation techniques in order to elucidate the behavior of PIMs for gas separation.}, + keywords = {Gas separation,Molecular simulation,Permeability,Polymers of intrinsic microporosity,Selectivity}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/FKKJV6K7/Ghasemnejad-Afshar et al. - 2020 - Effect of side branch on gas separation performanc.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/AANRK3PX/S0142941819314953.html} +} + @article{ghoshEnhancedDensityFluctuations, title = {Enhanced Density Fluctuations in Water-Ethanol Mixtures at Low Ethanol Concentrations: {{Temperature}} Dependent Studies}, author = {Ghosh, Rikhia and Bagchi, Biman}, @@ -1758,6 +1826,23 @@ @article{halleInterpretationMagneticResonance1981 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/K7QXT8AZ/Halle and Wennerström - 1981 - Interpretation of magnetic resonance data from wat.pdf} } +@article{hareDensitiesSupercooledH2O1986, + title = {Densities of Supercooled {{H2O}} and {{D2O}} in 25 μ Glass Capillaries}, + author = {Hare, D. E. and Sorensen, C. M.}, + date = {1986-05-01}, + journaltitle = {The Journal of Chemical Physics}, + volume = {84}, + number = {9}, + pages = {5085--5089}, + issn = {0021-9606, 1089-7690}, + doi = {10.1063/1.450660}, + url = {https://pubs.aip.org/jcp/article/84/9/5085/219498/Densities-of-supercooled-H2O-and-D2O-in-25-glass}, + urldate = {2024-03-03}, + abstract = {We have measured the densities of supercooled H2O to −34.2\,°C, and D2O to −19.2\,°C in 25 μ i.d. glass capillaries. Because of the small size of our capillaries, some surface energy effects appear to be present in our data. Despite this we found that reasonably accurate values of the thermal expansivity could be obtained from our data. Our expansivity results support the recent contention of Leyendekkers and Hunter that previous estimates of the anomalous expansivity of supercooled water have been overestimated. The results of a power-law analysis of our expansivity were ambiguous due to the poorly known background expansivity.}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/DPUBKELI/Hare and Sorensen - 1986 - Densities of supercooled H2O and D2O in 25 μ glass.pdf} +} + @article{head-gordonWaterStructureScattering2002, title = {Water {{Structure}} from {{Scattering Experiments}} and {{Simulation}}}, author = {Head-Gordon, Teresa and Hura, Greg}, @@ -1963,6 +2048,24 @@ @article{hospital-benitoDirectAirCapture2023 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/Y4CYFURU/Hospital-Benito et al. - 2023 - Direct air capture based on ionic liquids From mo.pdf} } +@article{huaAnisotropicDeformationPolymer2024, + title = {Anisotropic {{Deformation}} in a {{Polymer Slab Subjected}} to {{Fluid Adsorption}}}, + author = {Hua, Lingji and Shomali, Ali and Zhang, Chi and Coasne, Benoit and Derome, Dominique and Carmeliet, Jan}, + date = {2024-02-27}, + journaltitle = {Langmuir}, + shortjournal = {Langmuir}, + volume = {40}, + number = {8}, + pages = {4382--4391}, + publisher = {American Chemical Society}, + issn = {0743-7463}, + doi = {10.1021/acs.langmuir.3c03677}, + url = {https://doi.org/10.1021/acs.langmuir.3c03677}, + urldate = {2024-03-05}, + abstract = {Nanoporous adsorbents can mechanically swell or shrink once upon the accumulation of guest fluid molecules at their internal surfaces or in their cavities. Existing theories in this field attribute such sorption-induced swelling to a tensile force, while shrinkage is always associated with a contractive force. In this study, however, we propose that the sorption-induced deformation of a porous architecture is not solely dictated by the stress conditions but can also be largely influenced by its mechanical anisotropy. In more detail, the sorption-induced deformation of a polymeric slab is investigated using a hybrid molecular dynamics and Monte Carlo algorithm. When subjected to water loading, the slab is found to swell along its normal direction and display an overall positive volumetric strain. Moreover, the surface roughness is enhanced as a response to the surface energy decrease induced by the water covering the slab external surface. Unexpectedly, the in-plane deformation of the slab material seems to be highly constrained, so that it is far below its normal counterpart. This anisotropy is enhanced when the slab thickness decreases. With a thickness of around 1.35 nm, an in-plane shrinkage is observed throughout the entire hygroscopic range. A theoretical analysis based on a poromechanical model suggests that the anisotropic mechanical properties, which are common for a slab material, are the essence of the constrained in-plane swelling or even shrinkage under the isotropic sorption-induced tensile forces. This study, unveiling overlooked mechanisms of sorption-induced shrinkage in mechanically anisotropic materials, provides new insights into this field.}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/AZYQWUIU/Hua et al. - 2024 - Anisotropic Deformation in a Polymer Slab Subjecte.pdf} +} + @article{hubbardpauls.TheoryElectronnucleusOverhauser1966, title = {Theory of Electron-Nucleus {{Overhauser}} Effects in Liquids Containing Free Radicals}, author = {Hubbard, Paul S., Paul S.}, @@ -2053,23 +2156,6 @@ @article{hummerPositiondependentDiffusionCoefficients2005 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/APANCUKJ/Hummer - 2005 - Position-dependent diffusion coefficients and free.pdf} } -@article{hwangDynamicEffectsPair1975, - title = {Dynamic Effects of Pair Correlation Functions on Spin Relaxation by Translational Diffusion in Liquids}, - author = {Hwang, Lian-Pin and Freed, Jack H.}, - date = {1975-11-01}, - journaltitle = {The Journal of Chemical Physics}, - volume = {63}, - number = {9}, - pages = {4017--4025}, - issn = {0021-9606, 1089-7690}, - doi = {10.1063/1.431841}, - url = {https://pubs.aip.org/jcp/article/63/9/4017/215553/Dynamic-effects-of-pair-correlation-functions-on}, - urldate = {2023-09-29}, - abstract = {It is shown how the equilibrium pair correlation function between spin-bearing molecules in liquids may be incorporated as an effective force in the relative diffusion expressions, and how one may solve for the resulting time correlation functions and spectral densities needed for studies of spin relaxation by translational diffusion. The use of finite difference methods permits the solution no matter how complex the form of the pair correlation function (pcf) utilized. In particular, a Percus–Yevick pcf as well as one corrected from computer dynamics, both for hard spheres, are utilized. Good agreement with the experiments of Harmon and Muller on dipolar relaxation in liquid ethane is obtained from this analysis. Effects of ionic interactions in electrolyte solutions upon dipolar relaxation are also obtained in terms of Debye–Hückel theory for the pcf. Analytic solutions are given which are appropriate for the proper boundary-value problem for the relative diffusion of molecules (i.e., a distance of minimum approach) that has usually been neglected in the spin relaxation theories. Other molecular dynamics aspects of spin relaxation by translational diffusion in liquids are briefly discussed.}, - langid = {english}, - file = {/home/simon/snap/zotero-snap/common/Zotero/storage/HYAW38ND/Hwang and Freed - 1975 - Dynamic effects of pair correlation functions on s.pdf} -} - @article{hwangDynamicEffectsPair2008, title = {Dynamic Effects of Pair Correlation Functions on Spin Relaxation by Translational Diffusion in Liquids}, author = {Hwang, Lian‐Pin and Freed, Jack H.}, @@ -2085,7 +2171,7 @@ @article{hwangDynamicEffectsPair2008 urldate = {2023-07-09}, abstract = {It is shown how the equilibrium pair correlation function between spin‐bearing molecules in liquids may be incorporated as an effective force in the relative diffusion expressions, and how one may solve for the resulting time correlation functions and spectral densities needed for studies of spin relaxation by translational diffusion. The use of finite difference methods permits the solution no matter how complex the form of the pair correlation function (pcf) utilized. In particular, a Percus–Yevick pcf as well as one corrected from computer dynamics, both for hard spheres, are utilized. Good agreement with the experiments of Harmon and Muller on dipolar relaxation in liquid ethane is obtained from this analysis. Effects of ionic interactions in electrolyte solutions upon dipolar relaxation are also obtained in terms of Debye–Hückel theory for the pcf. Analytic solutions are given which are appropriate for the proper boundary‐value problem for the relative diffusion of molecules (i.e., a distance of minimum approach) that has usually been neglected in the spin relaxation theories. Other molecular dynamics aspects of spin relaxation by translational diffusion in liquids are briefly discussed.}, keywords = {NMR}, - file = {/home/simon/snap/zotero-snap/common/Zotero/storage/K52U5843/Hwang and Freed - 2008 - Dynamic effects of pair correlation functions on s.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/E8CX729J/Dynamic-effects-of-pair-correlation-functions-on.html} + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/HYAW38ND/Hwang and Freed - 1975 - Dynamic effects of pair correlation functions on s.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/K52U5843/Hwang and Freed - 2008 - Dynamic effects of pair correlation functions on s.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/E8CX729J/Dynamic-effects-of-pair-correlation-functions-on.html} } @article{hydeSurfacePropertiesEthanol2019, @@ -2127,7 +2213,7 @@ @article{jacobsonProtonMagneticResonance1954 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/B74ULAHH/Jacobson et al. - 1954 - A Proton Magnetic Resonance Study of the Hydration.pdf} } -@article{jaffelProbingMicrostructureEvolution2006, +@article{jaffelProbingMicrostructureEvolution2006a, title = {Probing {{Microstructure Evolution}} during the {{Hardening}} of {{Gypsum}} by {{Proton NMR Relaxometry}}}, author = {Jaffel, Hamouda and Korb, Jean-Pierre and Ndobo-Epoy, Jean-Philippe and Morin, Vincent and Guicquero, Jean-Pierre}, date = {2006-04-01}, @@ -2142,7 +2228,41 @@ @article{jaffelProbingMicrostructureEvolution2006 url = {https://doi.org/10.1021/jp058276m}, urldate = {2023-09-30}, abstract = {We report a comprehensive proton NMR relaxation study of the water confined in the evolving porous structure of hardened gypsum prepared with different water-to-plaster ratios (w/p) and increasing additions of crushed gypsum. This study gives some new information on the microstructure, the water distribution, and the hydration kinetics without any drying or perturbing preparation. The bi-exponential transverse magnetization decay reveals the existence of two water populations in slow exchange. However, the different behaviors of these populations during saturation and desaturation experiments show evidence of a fast exchange of each population with the surface. Two modes of organization of the microstructure of this material are identified through an original model of exchange as a function of the water-to-plaster ratio (0.4 ≤ w/p ≤ 0.6 and 0.7 ≤ w/p ≤ 1). A clear gap is shown in the exchange rate value above w/p = 0.6 that could be representative of a percolation threshold. Both the method and the theory presented can be applied more widely to other porous media with reactive surface areas.}, - file = {/home/simon/snap/zotero-snap/common/Zotero/storage/3XKHSW6C/Jaffel et al. - 2006 - Probing Microstructure Evolution during the Harden.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/AJDYU6CX/jp058276m.html} + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/3XKHSW6C/Jaffel et al. - 2006 - Probing Microstructure Evolution during the Harden.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/7NCQVLWI/jp058276m.html} +} + +@article{jiEffectChainRigidity2021, + title = {The Effect of Chain Rigidity and Microporosity on the Sub-Ambient Temperature Gas Separation Properties of Intrinsic Microporous Polyimides}, + author = {Ji, Wenhui and Li, Kaihua and Shi, Wenxiong and Bai, Lifeng and Li, Jianxin and Ma, Xiaohua}, + date = {2021-10-01}, + journaltitle = {Journal of Membrane Science}, + shortjournal = {Journal of Membrane Science}, + volume = {635}, + pages = {119439}, + issn = {0376-7388}, + doi = {10.1016/j.memsci.2021.119439}, + url = {https://www.sciencedirect.com/science/article/pii/S0376738821003872}, + urldate = {2024-03-04}, + abstract = {The relationship between the rigidity, microporosity and the ideal gas separation properties of polymers of intrinsic microporosity (PIM) is very important but seldom studied in detail. Herein, we designed a novel bromine substituted intrinsic microporosity polyimide (PIM-DB-PI), and compared its gas separation properties with a more rigid and microporous PIM-PI-1 (680 vs 435~m2~g−1) from −30 to 30~°C for the first time. Both PIM-PIs showed improved ideal gas separation properties with their performance for H2/N2, O2/N2, CO2/N2 and CO2/CH4 changed from well below the 2008 trade-off lines to approach or even above their latest trade-off lines upon decreasing temperature. The PIM-PI-1 with higher microporosity and rigidity showed higher gas permeability, diffusion and solubility coefficients as well as larger activation energy of permeation (Ep) and diffusion (Ed) than PIM-DB-PI, whereas PIM-DB-PI exhibited higher gas pair selectivity derived from its larger diffusion selectivity (aD), which was attributed to its higher enthalpic selectivity. Besides, the PIM-DB-PI showed a much larger critical penetrate size ((f/c)1/2) than PIM-PI-1 due to its higher flexibility. The above finding indicates that both rigidity and microporosity are very important in fine-tuning the gas transport through the polymer membrane. The microporosity has dominant effect on the gas diffusion selectivity of the membrane and the rigidity has more effect on the critical diffusion penetrate size ((f/c)1/2) of PIM-PI membranes.}, + keywords = {Enthalpic/entropic selectivity,Microporosity,Polyimides of intrinsic microporosity,Rigidity,Sub-ambient temperature gas separation}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/7K48L4Y8/Ji et al. - 2021 - The effect of chain rigidity and microporosity on .pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/6VG4ZX2L/S0376738821003872.html} +} + +@article{jonesViscosityDeuteriumOxide1936, + title = {The {{Viscosity}} of {{Deuterium Oxide}} and {{Its Mixtures}} with {{Water}} at 25°{{C}}}, + author = {Jones, Grinnell and Fornwalt, Holmes J.}, + date = {1936-01-01}, + journaltitle = {The Journal of Chemical Physics}, + shortjournal = {The Journal of Chemical Physics}, + volume = {4}, + number = {1}, + pages = {30--33}, + issn = {0021-9606}, + doi = {10.1063/1.1749743}, + url = {https://doi.org/10.1063/1.1749743}, + urldate = {2024-03-06}, + abstract = {The viscosity, η, of 97.6 percent deuterium oxide and six more dilute mixtures with water, as well as that of nearly pure protium oxide, has been determined by comparison with ordinary water, and found to be almost but not quite a linear function of the specific gravity. The relative fluidity, Φ, has been related to the density by an equation of the type φ=1/η=1+A(Δs)+B(Δs)2, where (Δs) is the increase in the specific gravity over ordinary water. This equation has been found valid to 0.006 percent over the entire concentration range. Bingham's equation concerning the law of additive fluidities in binary systems, and containing but one arbitrary constant, has been tested and found valid to 0.01 percent.}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/A23YL7R7/Jones and Fornwalt - 1936 - The Viscosity of Deuterium Oxide and Its Mixtures .pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/UVLUA98V/The-Viscosity-of-Deuterium-Oxide-and-Its-Mixtures.html} } @article{jorgensenComparisonSimplePotential1983, @@ -2864,6 +2984,22 @@ @article{masunovBondShorteningHydrogenBond2001 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/TV2HT7YF/Masunov et al. - 2001 - C−H Bond-Shortening upon Hydrogen Bond Formation .pdf} } +@article{mckeownStructurepropertyRelationshipsPolymers2022, + title = {The Structure-Property Relationships of {{Polymers}} of {{Intrinsic Microporosity}} ({{PIMs}})}, + author = {McKeown, Neil B}, + date = {2022-06-01}, + journaltitle = {Current Opinion in Chemical Engineering}, + shortjournal = {Current Opinion in Chemical Engineering}, + volume = {36}, + pages = {100785}, + issn = {2211-3398}, + doi = {10.1016/j.coche.2021.100785}, + url = {https://www.sciencedirect.com/science/article/pii/S2211339821001179}, + urldate = {2024-03-03}, + abstract = {Based on almost 20 years of published research, the structure-property relationships of Polymers of Intrinsic Microporosity (PIMs) are considered. Following an analysis of the structure of the archetypal PIM-1 and how it contributes to its now well-understood properties, the key properties of solubility, thermal properties, gas adsorption and gas permeability are related to the structures of more recently prepared PIMs. In order to deliver their technological potential, it is recommended that further synthetic effort should focus both on broadening the structural diversity of PIMs and providing synthetically accessible variants.}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/E6XRTLKF/McKeown - 2022 - The structure-property relationships of Polymers o.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/85WN95P7/S2211339821001179.html} +} + @article{mhannaDynamicHeterogeneitiesLiquid2020, title = {Dynamic {{Heterogeneities}} in {{Liquid Mixtures Confined}} in {{Nanopores}}}, author = {Mhanna, Ramona and Catrou, Pierre and Dutta, Sujeet and Lefort, Ronan and Essafri, Ilham and Ghoufi, Aziz and Muthmann, Matthias and Zamponi, Michaela and Frick, Bernhard and Morineau, Denis}, @@ -2959,6 +3095,23 @@ @article{mondalEthanolExchangeTwo2022 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/XUBZBGEG/Mondal et al. - 2022 - Ethanol exchange between two graphene surfaces in .pdf} } +@article{monsalve-bravoSimulationMulticomponentGas2019a, + title = {Simulation of Multicomponent Gas Transport through Mixed-Matrix Membranes}, + author = {Monsalve-Bravo, Gloria M. and Smart, Simon and Bhatia, Suresh K.}, + date = {2019-05-01}, + journaltitle = {Journal of Membrane Science}, + shortjournal = {Journal of Membrane Science}, + volume = {577}, + pages = {219--234}, + issn = {0376-7388}, + doi = {10.1016/j.memsci.2019.02.013}, + url = {https://www.sciencedirect.com/science/article/pii/S0376738818335506}, + urldate = {2024-03-05}, + abstract = {We extend the Maxwell-Stefan (M-S) formulation of irreversible thermodynamics to multicomponent transport in mixed-matrix membranes (MMMs), using a simulation-based rigorous modeling approach (SMA) through finite-element method (FEM) solution of the three-dimensional (3-d) transport problem in full-scale MMMs. In the new approach, we generalize the dual-mode/partial immobilization (DM/PI) theory for the local permeability in glassy polymers to describe multicomponent permeation in pure glassy polymer membranes and MMMs, by reformulating the M-S constitutive equations in the Onsager formalism considering concentration-dependent transport diffusivities and non-uniform concentration gradients across the MMM. In this way, the new M-S formulation explicitly considers effects of intrinsic MMM features such as finite filler particle size and isotherm nonlinearity in the MMM constituent phases, as well as mixture-related effects, such as competitive adsorption and friction amongst permeants, on the calculation of the mixture fluxes (permeabilities). This is achieved without introduction of empirical fitting parameters in the MMM permeability calculation and only requiring single-gas experimental or simulation-based adsorption and permeation data on the individual MMM materials to predict the mixture perm-selectivity in the MMM as a whole. Further, we validate the new approach by using available experimental permeation data for the separation of an equimolar binary mixture of propylene (C3H6) and propane (C3H8) in ZIF‑8/PIM-6FDA-OH MMMs, with the rigorous simulation results showing very good agreement with both experimental single and mixed-gas permeabilities and perm-selectivities.}, + keywords = {Maxwell-Stefan equations,Membrane simulations,Mixed-matrix membrane,Mixture transport,Multicomponent adsorption and diffusion}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/PBKD934S/Monsalve-Bravo et al. - 2019 - Simulation of multicomponent gas transport through.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/RXRTB7QP/S0376738818335506.html} +} + @article{moradiThermodynamicsInterfaces, title = {Thermodynamics of {{Interfaces}}}, author = {Moradi, Omid}, @@ -3016,6 +3169,30 @@ @article{nagaiPositionDependentDiffusionConstant2020 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/GMBZ2KI8/Nagai et al. - 2020 - Position-Dependent Diffusion Constant of Molecules.pdf} } +@online{NanofluidicsBulkInterfaces, + title = {Nanofluidics, from Bulk to Interfaces - {{Chemical Society Reviews}} ({{RSC Publishing}}) {{DOI}}:10.1039/{{B909366B}}}, + url = {https://pubs.rsc.org/en/content/articlehtml/2010/cs/b909366b?casa_token=Zqu1N2UPvpkAAAAA:hTa9ekXe9RvAuDqJPrEtboCpX6ICQkIsIP5YdyynL062esZF9qjLeG0MJ8nz2qmM93dnuhJqXrqmLms}, + urldate = {2024-03-05}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/XF4GXYM2/b909366b.html} +} + +@article{nartenAtomPairDistribution1982, + title = {Atom {{Pair Distribution Functions}} of {{Liquid Water}} at 25°{{C}} from {{Neutron Diffraction}}}, + author = {Narten, A. H. and Thiessen, W. E. and Blum, L.}, + date = {1982-09-10}, + journaltitle = {Science}, + shortjournal = {Science}, + volume = {217}, + number = {4564}, + pages = {1033--1034}, + issn = {0036-8075, 1095-9203}, + doi = {10.1126/science.217.4564.1033}, + url = {https://www.science.org/doi/10.1126/science.217.4564.1033}, + urldate = {2024-03-03}, + abstract = {The structure of liquid water is described by three atom pair distribution functions g OO ( r ), g OH ( r ), and g HH ( r ). These functions have now been derived from neutron diffraction data on four mixtures of light and heavy water. They will provide a crucial and sensitive test for proposed models of liquid water.}, + langid = {english} +} + @article{natal-santiagoMicrocalorimetricFTIRDFT1998, title = {Microcalorimetric, {{FTIR}}, and {{DFT Studies}} of the {{Adsorption}} of {{Methanol}}, {{Ethanol}}, and 2,2,2-{{Trifluoroethanol}} on {{Silica}}}, author = {Natal-Santiago, M.A. and Dumesic, J.A.}, @@ -3053,6 +3230,23 @@ @article{newMolecularDynamicsCalculation1995 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/QXRRYQS2/New and Berne - 1995 - Molecular Dynamics Calculation of the Effect of So.pdf} } +@article{nishikawaSmallangleXrayScattering1993, + title = {Small-Angle x-Ray Scattering Study of Fluctuations in Ethanol and Water Mixtures}, + author = {Nishikawa, Keiko and Iijima, Takao}, + date = {1993-10}, + journaltitle = {The Journal of Physical Chemistry}, + shortjournal = {J. Phys. Chem.}, + volume = {97}, + number = {41}, + pages = {10824--10828}, + issn = {0022-3654, 1541-5740}, + doi = {10.1021/j100143a049}, + url = {https://pubs.acs.org/doi/abs/10.1021/j100143a049}, + urldate = {2024-03-03}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/NT3BAVMH/Nishikawa and Iijima - 1993 - Small-angle x-ray scattering study of fluctuations.pdf} +} + @article{noskovMolecularDynamicsStudy2005, title = {Molecular {{Dynamics Study}} of {{Hydration}} in {{Ethanol}}−{{Water Mixtures Using}} a {{Polarizable Force Field}}}, author = {Noskov, Sergei Yu. and Lamoureux, Guillaume and Roux, Benoît}, @@ -3207,6 +3401,23 @@ @article{ozkanCurrentStatusPillars2022 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/YJ7NDSY9/Ozkan et al. - 2022 - Current status and pillars of direct air capture t.pdf} } +@article{pageCorrelationMolecularOrientation1971, + title = {The Correlation of Molecular Orientation in Liquid Water by Neutron and {{X-ray}} Scattering}, + author = {Page, D.I. and Powles, J.G.}, + date = {1971-01}, + journaltitle = {Molecular Physics}, + shortjournal = {Molecular Physics}, + volume = {21}, + number = {5}, + pages = {901--926}, + issn = {0026-8976, 1362-3028}, + doi = {10.1080/00268977100102041}, + url = {http://www.tandfonline.com/doi/abs/10.1080/00268977100102041}, + urldate = {2024-03-03}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/NDXT5CFL/Page and Powles - 1971 - The correlation of molecular orientation in liquid.pdf} +} + @article{parkMaximizingRightStuff2017, title = {Maximizing the Right Stuff: {{The}} Trade-off between Membrane Permeability and Selectivity}, shorttitle = {Maximizing the Right Stuff}, @@ -3538,6 +3749,25 @@ @article{pinheirodossantosThermalConcentrationEffects2022 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/YUQI5AQ6/Pinheiro Dos Santos et al. - 2022 - Thermal and concentration effects on 1 .pdf} } +@article{polak-krasnaMechanicalCharacterisationPolymer2017, + title = {Mechanical Characterisation of Polymer of Intrinsic Microporosity {{PIM-1}} for Hydrogen Storage Applications}, + author = {Polak-Kraśna, Katarzyna and Dawson, Robert and Holyfield, Leighton T. and Bowen, Chris R. and Burrows, Andrew D. and Mays, Timothy J.}, + date = {2017-04-01}, + journaltitle = {Journal of Materials Science}, + shortjournal = {J Mater Sci}, + volume = {52}, + number = {7}, + pages = {3862--3875}, + issn = {1573-4803}, + doi = {10.1007/s10853-016-0647-4}, + url = {https://doi.org/10.1007/s10853-016-0647-4}, + urldate = {2024-03-04}, + abstract = {Polymers of intrinsic microporosity (PIMs) are currently attracting interest due to their unusual combination of high surface areas and capability to be processed into free-standing films. However, there has been little published work with regards to their physical and mechanical properties. In this paper, detailed characterisation of PIM-1 was performed by considering its chemical, gas adsorption and mechanical properties. The polymer was cast into films, and characterised in terms of their hydrogen adsorption at −196~°C up to much higher pressures (17~MPa) than previously reported (2~MPa), demonstrating the maximum excess adsorbed capacity of the material and its uptake behaviour in higher pressure regimes. The measured tensile strength of the polymer film was 31~MPa with a Young’s modulus of 1.26~GPa, whereas the average storage modulus exceeded 960~MPa. The failure strain of the material was 4.4\%. It was found that the film is thermally stable at low temperatures, down to −150~°C, and decomposition of the material occurs at 350~°C. These results suggest that PIM-1 has sufficient elasticity to withstand the elastic deformations occurring within state-of-the-art high-pressure hydrogen storage tanks and sufficient thermal stability to be applied at the range of temperatures necessary for gas storage applications.}, + langid = {english}, + keywords = {Dynamic Mechanical Thermal Analysis,Failure Strain,Hydrogen Storage,Storage Modulus}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/VEYKRTIB/Polak-Kraśna et al. - 2017 - Mechanical characterisation of polymer of intrinsi.pdf} +} + @online{PositionDependentDiffusion, title = {Position Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through Membranes - {{PMC}}}, url = {https://www-ncbi-nlm-nih-gov.sidnomade-2.grenet.fr/pmc/articles/PMC6311093/}, @@ -3564,6 +3794,23 @@ @article{pothoczkiPropertiesHydrogenBondedNetworks2021 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/AMVAZB83/Pothoczki et al. - 2021 - Properties of Hydrogen-Bonded Networks in Ethanol–.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/NTDLINTJ/jp1c03122_si_001.pdf} } +@article{powlesCoherentNeutronScattering1972, + title = {Coherent Neutron Scattering by Light Water ({{H}} {\textsubscript{2}} {{O}}) and a Light-Heavy Water Mixture (64 per Cent {{H}} {\textsubscript{2}} {{O}}/36 per Cent {{D}} {\textsubscript{2}} {{O}})}, + author = {Powles, J.G. and Dore, J.C. and Page, D.I.}, + date = {1972-11}, + journaltitle = {Molecular Physics}, + shortjournal = {Molecular Physics}, + volume = {24}, + number = {5}, + pages = {1025--1037}, + issn = {0026-8976, 1362-3028}, + doi = {10.1080/00268977200102121}, + url = {http://www.tandfonline.com/doi/abs/10.1080/00268977200102121}, + urldate = {2024-03-03}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/TFDIQZR5/Powles et al. - 1972 - Coherent neutron scattering by light water (H sub.pdf} +} + @article{pozarMicroheterogeneityClusteringBinary2016, title = {Micro-Heterogeneity versus Clustering in Binary Mixtures of Ethanol with Water or Alkanes}, author = {Požar, Martina and Lovrinčević, Bernarda and Zoranić, Larisa and Primorać, Tomislav and Sokolić, Franjo and Perera, Aurélien}, @@ -3625,23 +3872,6 @@ @article{rahbariChemicalPotentialsWater2018 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/NGND5DSV/Rahbari et al. - 2018 - Chemical potentials of water, methanol, carbon dio.pdf} } -@article{raoLiquidphaseAdsorptionBulk1993, - title = {Liquid-Phase {{Adsorption}} of {{Bulk Ethanol}}–{{Water Mixtures}} by {{Alumina}}}, - author = {Rao, M.B. and Sircar, S.}, - date = {1993-03-01}, - journaltitle = {Adsorption Science \& Technology}, - volume = {10}, - number = {1-4}, - pages = {93--104}, - publisher = {SAGE Publications Ltd STM}, - issn = {0263-6174}, - doi = {10.1177/0263617499010001-409}, - url = {https://doi.org/10.1177/0263617499010001-409}, - urldate = {2023-09-18}, - abstract = {Separation of ethanol–water liquid mixtures can be carried out by selective adsorption of water on activated alumina. The moderate selectivity and heat of adsorption of water on the alumina permits easier and less energy intensive desorption of the adsorbed water. Experimental binary surface excess isotherms, liquid-phase adsorption kinetics and column dynamics for the adsorption of bulk water–ethanol mixtures on Alcoa H152 alumina are reported. Model analyses of the data are carried out to quantify the selectivity of adsorption, adsorptive mass-transfer coefficients and the properties of the mass-transfer zones in adsorption columns.}, - langid = {english} -} - @article{raoLiquidphaseAdsorptionBulk1993a, title = {Liquid-Phase {{Adsorption}} of {{Bulk Ethanol}}–{{Water Mixtures}} by {{Alumina}}}, author = {Rao, M.B. and Sircar, S.}, @@ -3728,6 +3958,24 @@ @article{rimszaMolecularDynamicsSimulations2016 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/6ITFY92B/Rimsza et al. - 2016 - Molecular dynamics simulations of nanoporous organ.pdf} } +@article{robesonCorrelationSeparationFactor1991, + title = {Correlation of Separation Factor versus Permeability for Polymeric Membranes}, + author = {Robeson, Lloyd M.}, + date = {1991-10-01}, + journaltitle = {Journal of Membrane Science}, + shortjournal = {Journal of Membrane Science}, + volume = {62}, + number = {2}, + pages = {165--185}, + issn = {0376-7388}, + doi = {10.1016/0376-7388(91)80060-J}, + url = {https://www.sciencedirect.com/science/article/pii/037673889180060J}, + urldate = {2024-03-04}, + abstract = {The separation of gases utilizing polymeric membranes has emerged into a commercially utilized unit operation. It has been recognized in the past decade that the separation factor for gas pairs varies inversely with the permeability of the more permeable gas of the specific pair. An analysis of the literature data for binary gas mixtures from the list of He, H2, O2, N2, CH4, and CO2 reveals an upper bound relationship for these mixtures. The upper bound can be represented by a log-log plot of αij (separation factor = Pi/Pj) versus Pi (where Pi = permeability of the more permeable gas). Above the linear upper bound on the log-log plot, virtually no values exist. The slope of this line (n) from the relationship Pi=kαnij can be related to the difference between the gas molecular diameters Δdji (djdi) where the gas molecular diameter chosen is the Lennard-Jones kinetic diameter. This relationship yields linearity for a plot of −1/n versus Δdji, and the line passes through (0,0) for the x–y plot thus providing further verification of this analysis. These results indicate that the diffusion coefficient governs the separating capabilities of polymers for these gas pairs. As the polymer molecular spacing becomes tighter the permeability decreases due to decreasing diffusion coefficients, but the separation characteristics are enhanced.}, + keywords = {gas diffusivity,gas separation,permeability,separation factor,theory data analysis}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/HAFHWVBM/Robeson - 1991 - Correlation of separation factor versus permeabili.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/HVQYSANM/037673889180060J.html} +} + @article{robesonPolymerMembranesGas1999, title = {Polymer Membranes for Gas Separation}, author = {Robeson, L M}, @@ -3741,6 +3989,24 @@ @article{robesonPolymerMembranesGas1999 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/8HXZPB5W/Robeson - 1999 - Polymer membranes for gas separation.pdf} } +@article{robesonUpperBoundRevisited2008, + title = {The Upper Bound Revisited}, + author = {Robeson, Lloyd M.}, + date = {2008-07-15}, + journaltitle = {Journal of Membrane Science}, + shortjournal = {Journal of Membrane Science}, + volume = {320}, + number = {1}, + pages = {390--400}, + issn = {0376-7388}, + doi = {10.1016/j.memsci.2008.04.030}, + url = {https://www.sciencedirect.com/science/article/pii/S0376738808003347}, + urldate = {2024-03-04}, + abstract = {The empirical upper bound relationship for membrane separation of gases initially published in 1991 has been reviewed with the myriad of data now presently available. The upper bound correlation follows the relationship Pi=kαijn, where Pi is the permeability of the fast gas, αij (Pi/Pj) is the separation factor, k is referred to as the “front factor” and n is the slope of the log–log plot of the noted relationship. Below this line on a plot of logαij versus logPi, virtually all the experimental data points exist. In spite of the intense investigation resulting in a much larger dataset than the original correlation, the upper bound position has had only minor shifts in position for many gas pairs. Where more significant shifts are observed, they are almost exclusively due to data now in the literature on a series of perfluorinated polymers and involve many of the gas pairs comprising He. The shift observed is primarily due to a change in the front factor, k, whereas the slope of the resultant upper bound relationship remains similar to the prior data correlations. This indicates a different solubility selectivity relationship for perfluorinated polymers compared to hydrocarbon/aromatic polymers as has been noted in the literature. Two additional upper bound relationships are included in this analysis; CO2/N2 and N2/CH4. In addition to the perfluorinated polymers resulting in significant upper bound shifts, minor shifts were observed primarily due to polymers exhibiting rigid, glassy structures including ladder-type polymers. The upper bound correlation can be used to qualitatively determine where the permeability process changes from solution-diffusion to Knudsen diffusion.}, + keywords = {Gas separation,Membrane separation,Polymer permeability,Upper bound}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/5LH3GRSM/Robeson - 2008 - The upper bound revisited.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/YTBBVNJG/S0376738808003347.html} +} + @article{robinNanofluidicsCrossroads2023, title = {Nanofluidics at the Crossroads}, author = {Robin, Paul and Bocquet, Lydéric}, @@ -3913,24 +4179,44 @@ @article{schmidComputingChemicalPotentials2023 urldate = {2023-11-24}, abstract = {The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using existing statistical mechanical methods. We introduce a computational framework that utilizes static structure factors, thermodynamic integration, and free energy perturbation for calculating the absolute chemical potential of fluids. For demonstration, we apply the method to compute the adsorption isotherms of carbon dioxide in a metal-organic framework and water in carbon nanotubes.}, langid = {english}, - file = {/home/simon/snap/zotero-snap/common/Zotero/storage/RL7PYJDL/Schmid and Cheng - 2023 - Computing chemical potentials of adsorbed or confi.pdf} + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/25I6J772/Schmid and Cheng - 2023 - Computing chemical potentials of adsorbed or confi.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/RL7PYJDL/Schmid and Cheng - 2023 - Computing chemical potentials of adsorbed or confi.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/9BN3XA3E/Computing-chemical-potentials-of-adsorbed-or.html} } -@article{schmidComputingChemicalPotentials2023a, - title = {Computing Chemical Potentials of Adsorbed or Confined Fluids}, - author = {Schmid, Rochus and Cheng, Bingqing}, - date = {2023-04-24}, - journaltitle = {The Journal of Chemical Physics}, - shortjournal = {The Journal of Chemical Physics}, - volume = {158}, - number = {16}, - pages = {161101}, - issn = {0021-9606}, - doi = {10.1063/5.0146711}, - url = {https://doi.org/10.1063/5.0146711}, - urldate = {2024-01-27}, - abstract = {The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using existing statistical mechanical methods. We introduce a computational framework that utilizes static structure factors, thermodynamic integration, and free energy perturbation for calculating the absolute chemical potential of fluids. For demonstration, we apply the method to compute the adsorption isotherms of carbon dioxide in a metal-organic framework and water in carbon nanotubes.}, - file = {/home/simon/snap/zotero-snap/common/Zotero/storage/25I6J772/Schmid and Cheng - 2023 - Computing chemical potentials of adsorbed or confi.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/9BN3XA3E/Computing-chemical-potentials-of-adsorbed-or.html} +@article{scholesCompetitivePermeationGas2015, + title = {Competitive Permeation of Gas and Water Vapour in High Free Volume Polymeric Membranes}, + author = {Scholes, Colin A. and Jin, Jianyong and Stevens, Geoff W. and Kentish, Sandra E.}, + date = {2015}, + journaltitle = {Journal of Polymer Science Part B: Polymer Physics}, + volume = {53}, + number = {10}, + pages = {719--728}, + issn = {1099-0488}, + doi = {10.1002/polb.23689}, + url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/polb.23689}, + urldate = {2024-03-04}, + abstract = {Highly permeable glassy polymeric membranes based on poly (1-trimethylsilyl-1-propyne) (PTMSP) and a polymer of intrinsic porosity (PIM-1) were investigated for water sorption, water permeability and the separation of CO2 from N2 under humid mixed gas conditions. The water sorption isotherms for both materials followed behavior indicative of multilayer adsorption within the microvoids, with PIM-1 registering a significant water uptake at very high water activities. Analysis of the sorption isotherms using a modified dual sorption model which accounts for such multilayer effects gave Langmuir affinity constants more consistent with lighter gases than the use of the standard dual mode approach. The water permeability through PTMSP and PIM-1 was comparable over the water activities studied, and could be successfully modeled through a dual mode sorption model with a concentration dependent diffusivity. The water permeability through both membranes as a function of temperature was also measured, and found to be at a minimum at 80 °C for PTMSP and 70 °C for PIM-1. This temperature dependence is a function of reducing water solubility in both membranes with increasing temperature countered by increasing water diffusivity. The CO2 - N2 mixed gas permeabilities through PTMSP and PIM-1 were also measured and modeled through dual mode sorption theory. Introducing water vapour further reduced both the CO2 and N2 permeabilities. The plasticization potential of water in PTMSP was determined and indicated water swelled the membrane increasing CO2 and N2 diffusivity, while for PIM-1 a negative potential implied that water filling of the microvoids hampered CO2 and N2 diffusion through the membrane. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015, 53, 719–728}, + langid = {english}, + keywords = {carbon dioxide,competitive sorption,PIM-1,plasticization,PTMSP,water}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/VEHCRX7S/Scholes et al. - 2015 - Competitive permeation of gas and water vapour in .pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/NGHRMJA3/polb.html} +} + +@article{sedlmeierSpatialCorrelationsDensity2011, + title = {Spatial {{Correlations}} of {{Density}} and {{Structural Fluctuations}} in {{Liquid Water}}: {{A Comparative Simulation Study}}}, + shorttitle = {Spatial {{Correlations}} of {{Density}} and {{Structural Fluctuations}} in {{Liquid Water}}}, + author = {Sedlmeier, Felix and Horinek, Dominik and Netz, Roland R.}, + date = {2011-02-09}, + journaltitle = {Journal of the American Chemical Society}, + shortjournal = {J. Am. Chem. Soc.}, + volume = {133}, + number = {5}, + pages = {1391--1398}, + issn = {0002-7863, 1520-5126}, + doi = {10.1021/ja1064137}, + url = {https://pubs.acs.org/doi/10.1021/ja1064137}, + urldate = {2024-03-03}, + abstract = {We use large-scale classical simulations employing different force fields to study spatial correlations between local density and structural order for water in the liquid temperature range. All force fields investigated reproduce the main features of the experimental SAXS structure factor S(q), including the minimum at small q, and the recent TIP4P/2005 parametrization yields almost quantitative agreement. As local structural order parameters we consider the tetrahedrality and the number of hydrogen bonds and calculate all pure and mixed spatial two-point correlation functions. Except for the density-density correlation function, there are only weak features present in all other correlation functions, showing that the tendency to form structural clusters is much weaker than the well-known tendency of water to form density clusters (i.e., spatially correlated regions where the density deviates from the mean). In particular, there are only small spatial correlations between local density and structural fluctuations, suggesting that features in density-density correlations (such as measured by the structure factor) are not straightforwardly related to spatial correlations of structure in liquid water.}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/JQRXZF5R/Sedlmeier et al. - 2011 - Spatial Correlations of Density and Structural Flu.pdf} } @article{segaGeneralizedIdentificationTruly2013, @@ -4042,7 +4328,7 @@ @article{severinNanophaseSeparationMonomolecularly2015 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/698SZXXG/Severin et al. - 2015 - Nanophase Separation in Monomolecularly Thin Water.pdf} } -@article{shenCryogenicTechnologyProgress2022, +@article{shenCryogenicTechnologyProgress2022a, title = {Cryogenic Technology Progress for {{CO2}} Capture under Carbon Neutrality Goals: {{A}} Review}, shorttitle = {Cryogenic Technology Progress for {{CO2}} Capture under Carbon Neutrality Goals}, author = {Shen, Minghai and Tong, Lige and Yin, Shaowu and Liu, Chuanping and Wang, Li and Feng, Wujun and Ding, Yulong}, @@ -4057,10 +4343,10 @@ @article{shenCryogenicTechnologyProgress2022 urldate = {2023-11-06}, abstract = {This review discusses the cryogenic capture system from the perspective of constructing new cryogenic capture system structures, exploring the optimal system parameters, and analyzing the challenges faced by different cryogenic capture systems. The gas that needs to remove CO2 undergoes desulfurization, denitrification and dust removal treatment, which can effectively reduce impurities and remove, and ensure the progress of the subsequent carbon capture process. Among the cryogenic technologies of carbon capture, cryogenic distillation is restricted by the concentration of carbon dioxide (CO2) in the gas and cost, and it cannot be widely popularized. Cryogenic condensation offers a wide range of industrial applications because it may immediately liquefy CO2 for oil displacement. Currently, the most concerned cryogenic sublimation can capture low-concentration CO2 at a rate of 99.9\% at 13.5~vol\%, and energy consumption and annual investment costs can also be effectively reduced. In general, cryogenic CO2 capture technology provides remarkable cost and efficiency benefits compared with other carbon capture technologies. By 2030, China’s CO2 capture cost will be 13–57\$/t, and it will be 3–19\$/t in 2060. Combining fixed costs and operating costs, the total abatement cost is 65\$/t CO2, which is similar to the cost of 54\$/ton CO2 in Japan and 60–193\$/t CO2 in Australia. By 2060, the carbon emission reduction ratio of carbon capture, utilization, and storage (CCUS) will account for about 10\% of the total emission reduction, so the research on CCUS is very urgent. It must break through the extreme utilization of cold energy and energy consumption barriers as well as increase the efficiency of the system.}, keywords = {CO capture,Condensation,Cryogenic,Distillation,Sublimation}, - file = {/home/simon/snap/zotero-snap/common/Zotero/storage/4F4IUZKS/Shen et al. - 2022 - Cryogenic technology progress for CO2 capture unde.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/MCSFLAMR/S1383586622012904.html} + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/4F4IUZKS/Shen et al. - 2022 - Cryogenic technology progress for CO2 capture unde.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/BNTMRSTD/S1383586622012904.html} } -@article{shiHierarchicallyNanoporousCarbon2023, +@article{shiHierarchicallyNanoporousCarbon2023a, title = {Hierarchically {{Nanoporous Carbon}} for {{CO2 Capture}} and {{Separation}}: {{Roles}} of {{Morphology}}, {{Porosity}}, and {{Surface Chemistry}}}, shorttitle = {Hierarchically {{Nanoporous Carbon}} for {{CO2 Capture}} and {{Separation}}}, author = {Shi, Weiwei and Yu, Jiao and Liu, Huili and Gao, Defeng and Yuan, Aili and Chang, Binbin}, @@ -4255,6 +4541,23 @@ @article{snurrPredictionAdsorptionAromatic1993 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/YXIUNUWF/Snurr et al. - 1993 - Prediction of adsorption of aromatic hydrocarbons .pdf} } +@article{soniQuantitativeSAXSAnalysis2006, + title = {Quantitative {{SAXS Analysis}} of the {{P123}}/{{Water}}/{{Ethanol Ternary Phase Diagram}}}, + author = {Soni, S. S. and Brotons, G. and Bellour, M. and Narayanan, T. and Gibaud, A.}, + date = {2006-08-01}, + journaltitle = {The Journal of Physical Chemistry B}, + shortjournal = {J. Phys. Chem. B}, + volume = {110}, + number = {31}, + pages = {15157--15165}, + issn = {1520-6106, 1520-5207}, + doi = {10.1021/jp062159p}, + url = {https://pubs.acs.org/doi/10.1021/jp062159p}, + urldate = {2024-03-03}, + langid = {english}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/48BETRPF/Soni et al. - 2006 - Quantitative SAXS Analysis of the P123WaterEthan.pdf} +} + @online{StepCarbonCapture, title = {A {{Step}} in {{Carbon Capture}} from {{Wet Gases}}: {{Understanding}} the {{Effect}} of {{Water}} on {{CO2 Adsorption}} and {{Diffusion}} in {{UiO-66}}}, shorttitle = {A {{Step}} in {{Carbon Capture}} from {{Wet Gases}}}, @@ -4488,6 +4791,22 @@ @article{wangMOFGlassMembrane2020 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/NAQLZQ9V/Wang et al. - 2020 - A MOF Glass Membrane for Gas Separation.pdf} } +@article{wangStateoftheartPolymersIntrinsic2022, + title = {State-of-the-Art Polymers of Intrinsic Microporosity for High-Performance Gas Separation Membranes}, + author = {Wang, Yingge and Ghanem, Bader S and Han, Yu and Pinnau, Ingo}, + date = {2022-03-01}, + journaltitle = {Current Opinion in Chemical Engineering}, + shortjournal = {Current Opinion in Chemical Engineering}, + volume = {35}, + pages = {100755}, + issn = {2211-3398}, + doi = {10.1016/j.coche.2021.100755}, + url = {https://www.sciencedirect.com/science/article/pii/S2211339821000873}, + urldate = {2024-03-04}, + abstract = {Solution-processible polymers of intrinsic microporosity (PIMs) are appealing materials for membrane applications due to their chemical and structural variety available from a wide range of PIM building blocks and significantly improved gas separation performance compared to conventional low-free-volume glassy polymers. This review highlights recent materials design developments in PIMs including: (i) benzotriptycence-based ladder PIMs, (ii) norbornyl-benzocyclobutene-based PIMs made by catalytic arene-norbornene annulation (CANAL), (iii) high-performance functionalized PIMs (iv) PIM-based thin-film composite membranes, and (v) PIM-based carbon molecular sieve (CMS) membranes. Significant advances in gas separation properties of new generation PIMs have set the recent 2015 H2/N2, H2/CH4, and O2/N2 upper bounds, 2018 CO2/CH4 mixed-gas upper bound, and 2019 pure-gas CO2/N2 and CO2/CH4 pure-gas upper bounds. Realizing the full potential of PIMs for future commercial use requires further improvements in (i) gas-pair selectivity, especially for challenging separations, (ii) stability against physical aging and plasticization, (iii) polymer scale-up, and (iv) reproducible membrane fabrication.}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/NXQ2X6Y6/Wang et al. - 2022 - State-of-the-art polymers of intrinsic microporosi.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/TQQX6PLM/S2211339821000873.html} +} + @article{weiImpactsEthanolWater2019, title = {Impacts of {{Ethanol}} and {{Water Adsorptions}} on {{Thermal Conductivity}} of {{ZIF-8}}}, author = {Wei, Wei and Huang, Jun and Li, Wei and Peng, Haiyan and Li, Song}, @@ -4694,6 +5013,42 @@ @article{xiongAlcoholAdsorptionSilicalite2011 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/A6SBQXIH/Xiong et al. - 2011 - Alcohol Adsorption onto Silicalite from Aqueous So.pdf} } +@article{xuEffectsFunctionalizationNanofiltration2019, + title = {Effects of Functionalization on the Nanofiltration Performance of {{PIM-1}}: {{Molecular}} Simulation Investigation}, + shorttitle = {Effects of Functionalization on the Nanofiltration Performance of {{PIM-1}}}, + author = {Xu, Qisong and Jiang, Jianwen}, + date = {2019-12-01}, + journaltitle = {Journal of Membrane Science}, + shortjournal = {Journal of Membrane Science}, + volume = {591}, + pages = {117357}, + issn = {0376-7388}, + doi = {10.1016/j.memsci.2019.117357}, + url = {https://www.sciencedirect.com/science/article/pii/S0376738818336494}, + urldate = {2024-03-04}, + abstract = {As a unique class of microporous polymers, polymers of intrinsic microporosity (PIMs) have attracted considerable interest for organic solvent nanofiltration (OSN). Here, we report a molecular simulation study to investigate OSN through six PIMs (pristine PIM-1 and five functional PIMs). The permeabilities of four organic solvents (methanol, ethanol, acetonitrile and acetone) through PIM-1 are found to correlate well with a combination of membrane and solvent properties. In the presence of a solute (mometasone furoate), the predicted solvent permeabilities through PIM-1 agree well with available experimental data. The solute is 100\% rejected in all the solvents; however, it has different effects on solvent permeation. For protic solvents (methanol and ethanol), the permeabilities are marginally reduced by the solute; this is attributed to the favourable interaction between the solute and protic solvent, thus the solute is less accumulated at the membrane interface. Upon substituting the cyano groups in PIM-1 by various functional groups (hydroxyl, amine, amidoxime, tetrazole and carboxyl), the functional PIMs generally exhibit larger swelling degrees in methanol and higher methanol permeability, surpassing many existing OSN membranes. This simulation study provides microscopic insights into the effects of functionalization on OSN and reveals the complex interplay of solute-solvent-membrane interactions in governing OSN performance.}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/HHIILL9G/Xu and Jiang - 2019 - Effects of functionalization on the nanofiltration.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/EBAGZWC9/S0376738818336494.html} +} + +@article{xuNanofluidicsNewArena2018, + title = {Nanofluidics: {{A New Arena}} for {{Materials Science}}}, + shorttitle = {Nanofluidics}, + author = {Xu, Yan}, + date = {2018}, + journaltitle = {Advanced Materials}, + volume = {30}, + number = {3}, + pages = {1702419}, + issn = {1521-4095}, + doi = {10.1002/adma.201702419}, + url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.201702419}, + urldate = {2024-03-05}, + abstract = {A significant growth of research in nanofluidics is achieved over the past decade, but the field is still facing considerable challenges toward the transition from the current physics-centered stage to the next application-oriented stage. Many of these challenges are associated with materials science, so the field of nanofluidics offers great opportunities for materials scientists to exploit. In addition, the use of unusual effects and ultrasmall confined spaces of well-defined nanofluidic environments would offer new mechanisms and technologies to manipulate nanoscale objects as well as to synthesize novel nanomaterials in the liquid phase. Therefore, nanofluidics will be a new arena for materials science. In the past few years, burgeoning progress has been made toward this trend, as overviewed in this article, including materials and methods for fabricating nanofluidic devices, nanofluidics with functionalized surfaces and functional material components, as well as nanofluidics for manipulating nanoscale materials and fabricating new nanomaterials. Many critical challenges as well as fantastic opportunities in this arena lie ahead. Some of those, which are of particular interest, are also discussed.}, + langid = {english}, + keywords = {fabrication,integration,manipulation,nanochannels,nanofluidics,surfaces}, + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/T62J9H6Q/Xu - 2018 - Nanofluidics A New Arena for Materials Science.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/P5EIWYIX/adma.html} +} + @article{yaacobiHydrophobicInteractionWaterethanol1973, title = {Hydrophobic Interaction in Water-Ethanol Mixtures}, author = {Yaacobi, M. and Ben-Naim, A.}, @@ -4890,7 +5245,7 @@ @article{zhangQuantificationSolventContribution2013 file = {/home/simon/snap/zotero-snap/common/Zotero/storage/VSGIUVUV/Zhang et al. - 2013 - Quantification of Solvent Contribution to the Stab.pdf} } -@article{zhangSecondGenerationReaxFFWater2017a, +@article{zhangSecondGenerationReaxFFWater2017, title = {Second-{{Generation ReaxFF Water Force Field}}: {{Improvements}} in the {{Description}} of {{Water Density}} and {{OH-Anion Diffusion}}}, shorttitle = {Second-{{Generation ReaxFF Water Force Field}}}, author = {Zhang, Weiwei and family=Duin, given=Adri C. T., prefix=van, useprefix=true}, @@ -4904,9 +5259,9 @@ @article{zhangSecondGenerationReaxFFWater2017a issn = {1520-6106}, doi = {10.1021/acs.jpcb.7b02548}, url = {https://doi.org/10.1021/acs.jpcb.7b02548}, - urldate = {2024-02-27}, + urldate = {2024-02-15}, abstract = {Hydronium (H3O+) and hydroxide (OH–) ions have anomalously large diffusion constants in aqueous solutions due to their combination of vehicular and Grotthuss hopping diffusion mechanisms. An improvement of the ReaxFF reactive water force field on the basis of our first-generation water force field (water-2010) is presented to describe the proton transfer (PT) mechanisms of H3O+ and OH– in water. Molecular dynamics simulation studies with the water-2017 force field support the Eigen–Zundel–Eigen mechanism for PT in acidic aqueous solution and reproduce the hypercoordinated solvation structure of the OH– in a basic environment. In particular, it predicts the correct order of the diffusion constants of H2O, H3O+, and OH– and their values are in agreement with the experimental data. Another interesting observation is that the diffusion constants of H3O+ and OH– are close to each other at high concentration due to the strong correlation between OH– ions in basic aqueous solution. On the basis of our results, it is shown that ReaxFF provides a novel approach to study the complex acid–base chemical reactions in aqueous solution with any pH value.}, - file = {/home/simon/snap/zotero-snap/common/Zotero/storage/MP7MKX9M/Zhang and van Duin - 2017 - Second-Generation ReaxFF Water Force Field Improv.pdf} + file = {/home/simon/snap/zotero-snap/common/Zotero/storage/3Q3KV3X5/Zhang and van Duin - 2017 - Second-Generation ReaxFF Water Force Field Improv.pdf;/home/simon/snap/zotero-snap/common/Zotero/storage/PRYQYLLC/jp7b02548_si_001.pdf} } @article{zhangTinyChargeScaling2022, diff --git a/examples/illustrations/bulk-water.ipynb b/examples/illustrations/bulk-water.ipynb index f3b333a..b06e791 100644 --- a/examples/illustrations/bulk-water.ipynb +++ b/examples/illustrations/bulk-water.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 21, + "execution_count": 1, "id": "961dc0a5", "metadata": {}, "outputs": [], @@ -12,7 +12,7 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": 2, "id": "936fd278", "metadata": {}, "outputs": [], @@ -35,7 +35,7 @@ }, { "cell_type": "code", - "execution_count": 23, + "execution_count": 3, "id": "4d2e2b89", "metadata": {}, "outputs": [], @@ -51,7 +51,7 @@ }, { "cell_type": "code", - "execution_count": 24, + "execution_count": 4, "id": "79e2ca71", "metadata": {}, "outputs": [], @@ -66,7 +66,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": 5, "id": "a1028c0e", "metadata": {}, "outputs": [], @@ -83,7 +83,7 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": 6, "id": "fc36cfad", "metadata": {}, "outputs": [], @@ -101,7 +101,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 7, "id": "a06bd83c", "metadata": {}, "outputs": [], @@ -112,7 +112,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 8, "id": "dd831612", "metadata": {}, "outputs": [], @@ -139,6 +139,28 @@ "R20_intra_vs_T = extract_R0(R2_intra_vs_T)" ] }, + { + "cell_type": "code", + "execution_count": 13, + "id": "3aba5504", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "array([0.47767267, 0.37772322, 0.29597703, 0.25489962, 0.19497237],\n", + " dtype=float32)" + ] + }, + "execution_count": 13, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "R10_inter_vs_T+R10_intra_vs_T" + ] + }, { "cell_type": "code", "execution_count": 10,