Understanding the mechanism of freezing point suppression in the presence of biological proteins is of great practical relevance. Existing models for addressing this involve estimating a few parameters like kinetic coefficient and engulfment angle. We present a computational approach to compute the kinetic coefficient using molecular dynamics simulation at coexistence temperature. The proposed methodology has been applied to calculate the kinetic coefficient for two different crystal planes of ice: the basal plane and the primary prismatic plane. We have also studied finite-size effects associated with the system size considered here.

Computation of kinetic coefficient in modelling ice growth using molecular simulations.

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.