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Materials 2018, 11(8), 1328; https://doi.org/10.3390/ma11081328

Coarse-Grained Simulations Using a Multipolar Force Field Model

Institute of Applied Mechanics, National Taiwan University, Taipei 10617, Taiwan
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Received: 27 June 2018 / Revised: 24 July 2018 / Accepted: 27 July 2018 / Published: 31 July 2018
(This article belongs to the Special Issue Selected Papers from IEEE ICASI 2018)
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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. View Full-Text
Keywords: coarse-grained force field; multipolar expansion; intermolecular potential; fullerene coarse-grained force field; multipolar expansion; intermolecular potential; fullerene
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Chiu, S.-F.; Chao, S.D. Coarse-Grained Simulations Using a Multipolar Force Field Model. Materials 2018, 11, 1328.

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