Green–Kubo expressions for transport coefficients from dissipative particle dynamics simulations revisited

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F24%3A00580367" target="_blank" >RIV/67985858:_____/24:00580367 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/24:43898017

Result on the web

<a href="https://hdl.handle.net/11104/0349155" target="_blank" >https://hdl.handle.net/11104/0349155</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d3cp03791f" target="_blank" >10.1039/d3cp03791f</a>

Result language

angličtina

Original language name

Green–Kubo expressions for transport coefficients from dissipative particle dynamics simulations revisited

Original language description

This article addresses the debate about the correct application of Green–Kubo expressions for transport coefficients from dissipative particle dynamics simulations. We demonstrate that the Green–Kubo expressions are valid provided that the dynamic model conserves the physical property, whose transport is studied, and the fluctuations satisfy detailed balance. As a result, the traditional expressions used in molecular dynamics can also be applied to dissipative particle dynamics simulations. However, taking the calculation of the shear viscosity as a paradigmatic example, a random contribution, whose strength scales as 1/dt 1/2, with dt the time-step, can cause difficulties if the stress tensor is not separated into the different contributions. We compare our expression to that of Ernst and Brito (M. H. Ernst and R. Brito, Europhys. Lett., 2006, 73, 183–189), which arises from a diametrically different perspective. We demonstrate that the two expressions are completely equivalent and find exactly the same result both analytically and numerically. We show that the differences are not due to the lack of time-reversibility but instead from a preaveraging of the random contributions. Despite the overall validity of Green–Kubo expressions, we find that the Einstein–Helfand relations (D. C. Malaspina et al. Phys. Chem. Chem. Phys., 2023, 25, 12025–12040) do not suffer from the need to decompose the stress tensor and can readily be used with a high degree of accuracy. Consequently, Einstein–Helfand relations should be seen as the preferred method to calculate transport coefficients from dissipative particle dynamics simulations.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

26

Issue of the periodical within the volume

2

Country of publishing house

GB - UNITED KINGDOM

Number of pages

12

Pages from-to

1328-1339

UT code for WoS article

001129299200001

EID of the result in the Scopus database

2-s2.0-85180093779