Transport coefficients from Einstein–Helfand relations using standard and energy-conserving dissipative particle dynamics methods-Reference-Cited by-同舟云学术

Transport coefficients from Einstein–Helfand relations using standard and energy-conserving dissipative particle dynamics methods

Published:2023 Issue:17 Volume:25 Page:12025-12040
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Malaspina D. C.¹^ORCID,Lísal M.²³^ORCID,Larentzos J. P.⁴,Brennan J. K.⁴,Mackie A. D.¹^ORCID,Avalos J. Bonet¹^ORCID

Affiliation:

1. Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Tarragona 43007, Spain

2. Department of Molecular and Mesoscopic Modelling, The Czech Academy of Sciences, Institute of Chemical Process Fundamentals, Prague 16501, Czech Republic

3. Department of Physics, Faculty of Science, Jan Evangelista Purkyně University in Ústí nad Labem, Ústí n. Lab., Czech Republic

4. U.S. Army Combat Capabilities Development Command (DEVCOM) Army Research Laboratory, Aberdeen Proving Ground, MD 21005, USA

Abstract

In this article we demonstrate that the standard Einstein–Helfand formulas are valid for systems containing dissipative and random forces provided that: (i) conservation laws are satisfied, and (ii) transition probabilities satisfy detailed balance.

Funder

Army Research Office

Agencia Estatal de Investigación

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04838H

Reference44 articles.

1. Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics

2. Statistical Mechanics of Dissipative Particle Dynamics