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Par_Mie_Alkane_Exotic.inp
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Par_Mie_Alkane_Exotic.inp
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* Parameter file for GOMC
* Parameters include for Mie_UA n-alkanes by Potoff et al. 2009;
*
* SEE:
* Jeffrey J. Potoff * and Damien A. Bernard-Brunel
* "Mie Potentials for Phase Equilibria Calculations: Application to Alkanes
* and Perfluoroalkanes"
* DOI: 10.1021/jp9072137
*
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
! Kb (kcal/mol) = Kb (K) * Boltz. const.; (9999999999 if no stretching)
!
!atom type Kb b0 description
CH3 CH3 9999999999 1.540 ! Potoff '09
CH3 CH2 9999999999 1.540 ! ""
CH2 CH2 9999999999 1.540 ! ""
CF3 CF3 9999999999 1.540 ! ""
CF3 CF2 9999999999 1.540 ! ""
CF2 CF2 9999999999 1.540 ! ""
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
! Ktheta (kcal/mol) = Ktheta (K) * Boltz. const.
!
!atom types Ktheta Theta0 Kub(?) S0(?)
CH3 CH2 CH3 31250 114.00 ! Potoff '09
CH3 CH2 CH2 31250 114.00 ! ""
CH2 CH2 CH2 31250 114.00 ! ""
CF3 CF2 CF3 31250 114.00 ! perfluorocarbons
CF2 CF2 CF3 31250 114.00 !
CF2 CF2 CF2 31250 114.00 !
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
! Kchi (kcal/mol) = Kchi (K) * Boltz. const.
! Boltzmann = 0.0019872041 kcal / (mol * K)
!atom types Kchi n delta description
X CH2 CH2 X 0.000000 0 0.0 ! Potoff '09
X CH2 CH2 X 355.029964 1 0.0 ! ""
X CH2 CH2 X -68.189775 2 180.0 ! ""
X CH2 CH2 X 791.317812 3 0.0 ! ""
! perfluorocarbons: use wacky seven term torsion
X CF2 CF2 X -1577.68 0 0.0 !
X CF2 CF2 X 791.61 1 0.0 !
X CF2 CF2 X 333.65 2 0.0 !
X CF2 CF2 X 854.01 3 0.0 !
X CF2 CF2 X 349.25 4 0.0 !
X CF2 CF2 X 211.51 5 0.0 !
X CF2 CF2 X 117.66 6 0.0 !
X CF2 CF2 X -83.44 7 0.0 !
NONBONDED_MIE
!
!V(mie) = 4*eps*((sig_ij/r_ij)^n-(sig_ij/r_ij)^6)
!
!atom eps sig_ij n description
CH4 161.00 3.740 14 ! Potoff, et al. 2009
CH3 121.25 3.783 16 ! Potoff, et al. 2009
CH2 61.00 3.990 16 ! Potoff, et al. 2009
CF4 269.00 4.355 36 ! Potoff, 2009
CF3 155.75 4.475 36 ! Potoff, 2009
CF2 72.20 4.75 44 ! Potoff, 2009