Polarizable MD simulations of ionic liquids: How does additional charge transfer change the dynamics?-Reference-Cited by-同舟云学术

Polarizable MD simulations of ionic liquids: How does additional charge transfer change the dynamics?

Published:2020 Issue:2 Volume:22 Page:467-477
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Schröder Christian¹²³⁴⁵^ORCID,Lyons Alex⁶⁷⁸⁹,Rick Steven W.⁶⁷⁸⁹^ORCID

Affiliation:

1. University of Vienna

2. Faculty of Chemistry

3. Department of Computational Biological Chemistry

4. A-1090 Vienna

5. Austria

6. University of New Orleans

7. Department of Chemistry

8. New Orleans

9. USA

Abstract

A new model for treating charge transfer in ionic liquids is developed and applied to 1-ethyl-3-methylimidazolium tetrafluoroborate. The model allows for us to examine the roles of charge transfer, polarizability, and charge scaling effects on the dynamics of ionic liquids.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP05478B

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