The repository contains the LAMMPS and python scripts employed for molecular dynamic simulations of the dynamic isomerization of azo-molecules embedded in liquid crystal polymers. The simulation results present a convincing numerical evidence for the photo-activated density changes in azo-modified liquid crystal polymers. The codes are developed by Akhil Reddy Peeketi at Indian Institute of Technology Madras.
The developed framework and the results are published online at J. Chem. Phys. 160, 104902, 2024 (https://doi.org/10.1063/5.0187320) "Photo-activated dynamic isomerization induced large density changes in liquid crystal polymers: A molecular dynamics study" Akhil Reddy Peeketi, Edwin Joseph, Narasimhan Swaminathan, Ratna Kumar Annabattula.
If you use the code or feel its useful for your work, kindly cite it as Peeketi, A. R., Joseph, E., Swaminathan, N., & Annabattula, R. K. (2024). Photo-activated dynamic isomerization induced large density changes in liquid crystal polymers: A molecular dynamics study. The Journal of Chemical Physics, 160 (10), 104902.
Authors: Akhil Reddy Peeketi, Website: https://www.arpeeketi.com/, Email: akhilreddy71196@gmail.com, Affiliation: Department of Mechanical Engineering, Indian Institute of Technology Madras, Chennai, INDIA.
Narasimhan Swaminathan, Website: https://home.iitm.ac.in/n.swaminathan/, Email: n.swaminathan@iitm.ac.in, Affiliation: Department of Mechanical Engineering, Indian Institute of Technology Madras, Chennai, INDIA.
Ratna Kumar Annabattula, Website: https://home.iitm.ac.in/ratna/, Email: ratna@iitm.ac.in, Affiliation: Department of Mechanical Engineering, Indian Institute of Technology Madras, Chennai, INDIA.