Molecular Simulation Study Conformation and Energy of Polyaniline/Graphite Composites

Abstract

Under the COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field, the MD (molecular dynamics) simulation was applied to Polyaniline/ Graphite Composites. In this paper, we briefly introduced the constructive process of the composite system by means of MD simulation. The stability and mechanism of five intercalation composites were studied with microcosmic figure and variational energy under the invariable NVT ensemble. The results indicate that the area of graphite sheets is particularly important in the intercalation bonding process. It is the key to control the final product. The area selection is based on the molecular weight and volume of the intercalated organic polymer.

Micro-scale effects of nano-SiO2 modification with silane coupling agents on the cellulose/nano-SiO2 interface

“…The COMPASS force field, which is suitable for organic and inorganic molecules, was used in the geometry optimization, annealing treatment, and molecular dynamics simulation of the model [19][20][21][22]. The energy of the constructed model was large and it was in an unstable state.…”