Abstract
We propose a soft ellipsoid contact potential model (SECP) for a pair of identical uniaxial ellipsoidal molecules, considering the configuration dependent energy anisotropy explicitly along with their geometrical aspects. The present model is an extension of the ellipsoid contact potential (ECP), main contribution of which was to determine the correct contact function of the ellipsoidal core. Expressions for intermolecular forces and torques derived analytically from this new model pair interaction potential are presented hereto to make it useful for molecular dynamics simulation study. We also report on some observations of molecular dynamics simulation study to demonstrate the ability of this realistic coarse-grained potential in generating some important liquid crystal phases.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
