Coarse-grained simulations using a multipolar force field model
Journal
Materials
Journal Volume
11
Journal Volume
11
Journal Issue
8
Journal Issue
8
Start Page
1328
ISSN
19961944
Date Issued
2018-07-31
Author(s)
Chiu, Shuo-Feng
Abstract
This paper presents a coarse-grained molecular simulation for fullerenes based on a multipolar expansion method developed previously. The method is enabled by the construction of transferable united atoms potentials that approximate the full atomistic intermolecular interactions, as obtained from ab initio electronic structure calculations supplemented by empirical force fields and experimental data, or any combination of the above. The resultant series contains controllable moment tensors that allow to estimate the errors, and approaches the all-atom intermolecular potential as the expansion order increases. We can compute the united atoms potentials very efficiently with a few interaction moment tensors, in order to implement a parallel algorithm on molecular interactions. Our simulations describe the mechanism for the condensation of fullerenes, and they produce excellent agreement with benchmark fully atomistic molecular dynamics simulations.
Subjects
Coarse-grained force field
Fullerene
Intermolecular potential
Multipolar expansion
Publisher
MDPI AG
Type
journal article