Publication Date

4-16-2021

Department

Ames Laboratory; Chemistry; Physics and Astronomy

Campus Units

Ames Laboratory, Chemistry, Physics and Astronomy

OSTI ID+

1784517

Report Number

IS-J 10478

DOI

10.1021/acs.jpca.1c01865

Journal Title

Journal of Physical Chemistry A

Volume Number

125

Issue Number

16

First Page

3398

Last Page

3405

Abstract

To facilitate more reliable descriptions of transport properties in liquids, molecular dynamics (MD) simulations are performed based on the effective fragment potential (EFP) method derived from first-principles quantum mechanics (in contrast to MD based upon empirically fitted potentials). The EFP method describes molecular interactions in terms of Coulomb, polarization/induction, dispersion, exchange-repulsion, and charge-transfer interactions. The EFP MD simulations described in this paper, performed on hexane and acetone, are able to track the mean-square displacement of molecules for sufficient time to reliably extract translational diffusion coefficients. The results reported here are in reasonable agreement with experiment.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Saturday, April 16, 2022

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