Force Field for Dibenzotiophene and Its Alkyl Derivates

A force field for dibenzothiophene and its alkyl derivates 4-methyldibnezothiophene and 4,6-dimethyldibenzothiophene has been developed based on ab initio calculations and experimental data. The resulting force field is fully flexible and describes bond, valence angle, and dihedral angle vibrations as well as intermolecular interactions (Lennard-Jones and coulombic). The developed potential was optimized to reproduce the saturation properties of dibenzothiophene and has been validated through molecular dynamics simulations to calculate the orthobaric densities, vapor pressures, surface tension, and vaporization enthalpy in the vapor-liquid region for dibenzothiophene and its alkyl derivates.