An automatic coarse-graining and fine-graining simulation method: Application on polyethylene

Article Abstract:

A bottom-up and then top-down scheme is introduced for the simulation of polyethyene (PE) and the coarse-grained numerical potential for PE is derived through an automatic updating program. The atomistic details of the beads can be reintroduced into the coarse-grained high-density polyethylene (HDPE) and linear low-density polyethylene (LLDPE)/HDPE models, which are followed by a few molecular dynamics (MD) runs to alleviate the local tension induced by this fine-graining method.

China, Plastics Material and Resin Manufacturing, Plastics materials and resins, Polyethylene, Chemical properties, Atomic properties

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Stability of two-dimensional tessellation ice on the hydroxylated beta-cristobalite (100) surface

Article Abstract:

The ordered two-dimensional (2D) tessellation ice-structure, where water molecules are adsorbed on a (100) beta-cristobalite surface, is justified at low temperatures through classical molecular dynamics simulations. The adsorption and the lateral energies obtained from the three methods were compared and it was found that the melting temperature of this specific 2D ice structure is strongly method dependent.

Science & research, Research, Water chemistry, Ice, Structure

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