A Transferable, Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles

Andrew Z. Summers, Christopher R. Iacovella, Olivia M. Cane, Peter T. Cummings, Clare McCabe*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Despite the ubiquity of nanoparticles in modern materials research, computational scientists are often forced to choose between simulations featuring detailed models of only a few nanoparticles or simplified models with many nanoparticles. Herein, we present a coarse-grained model for amorphous silica nanoparticles with parameters derived via potential matching to atomistic nanoparticle data, thus enabling large-scale simulations of realistic models of silica nanoparticles. Interaction parameters are optimized to match a range of nanoparticle diameters in order to increase transferability with nanoparticle size. Analytical functions are determined such that interaction parameters can be obtained for nanoparticles with arbitrary coarse-grained fidelity. The procedure is shown to be extensible to the derivation of cross-interaction parameters between coarse-grained nanoparticles and other moieties and validated for systems of grafted nanoparticles. The optimization procedure used is available as an open-source Python package and should be readily extensible to models of non-silica nanoparticles.

Original languageEnglish
Pages (from-to)3260-3271
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume15
Issue number5
DOIs
Publication statusPublished - 14 May 2019

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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