Molecular simulation of linear octacosane via a CG10 coarse grain scheme

Abstract

Following our previous work on the united-atom simulation on octacosane (C₂₈H₅₈) (Dai et al., Phys. Chem. Chem. Phys., 2021, 23, 21262–21271), we developed a coarse grain scheme (CG10), which is able to reproduce the pivotal phase characteristics of octacosane with highly improved computational efficiency. The CG10 octacosane chain was composed of 10 consecutive beads, maintaining the fundamental zigzag chain morphology. When the potential functions were set up and the coefficients were parameterized, our CG10 models yielded solid phase diagrams and transitions during an annealing process. We also detected the melting point by various means: direct observation, bond order, density tracking, and an enthalpy plot. Furthermore, our CG10 successfully reproduced the liquid density with only 2% underestimation, indicating its applicability across the solid and liquid phases. Therefore, with the ability to reproduce critical structure and property characteristics, our CG10 scheme provides an effective means of numerically modelling octacosane with highly improved computational efficiency.