Coarse-Grained Dynamically Accurate Simulations of Ionic Liquids: [pyr14][TFSI] and [EMIM][BF4]

Tyler D. Stoffel, Justin B. Haskins, John W. Lawson, Sergiy Markutsya

Research output: Contribution to journalArticlepeer-review

Abstract

In this work, coarse-grained (CG) models for two different sets of ionic liquids were developed from atomistic molecular dynamics (MD) reference systems, expanding their system size and time duration capabilities. The bonded force field of the CG systems was built using harmonic oscillator potential (HOP) fitting, while the nonbonded force field was generated with the multiscale coarse-graining (MS-CG) approach based on force matching. The dynamics of each system were corrected using the probability distribution function-based coarse-grained molecular dynamics (PDF-based CGMD) method. The structure and dynamics of each system were proven to match reference system data at two temperature scales. CG models and force fields for these liquids were developed to exemplify a general purpose methodology for producing MD results of ionic liquids and other fluids with accurate structural as well as dynamic properties. As an application, developed ionic liquids CG models were then applied to study vacuum-interface interaction. Density profile results of vacuum-interface exposure show significant deviation from bulk behavior. At the interface, multilayer ordering of ionic liquids is predicted to be similar to those observed from an experimental work. This ordering is intensified by decreasing temperature and use of the PDF-based CGMD method as opposed to conventional CG methods.

Original languageEnglish
Pages (from-to)1819-1829
Number of pages11
JournalJournal of Physical Chemistry B
Volume126
Issue number8
DOIs
StatePublished - Mar 3 2022

Bibliographical note

Funding Information:
This research was based upon work supported by NASA Kentucky under NASA award no. NNX15AR69H. The authors also thank Dr. Gregory Voth for sharing the computer code required to perform the multiscale coarse graining based on the force matching method.

Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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