Modeling temperature-dependent transport properties in dissipative particle dynamics: A top-down coarse-graining toward realistic dynamics at the mesoscale

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F24%3A00587626" target="_blank" >RIV/67985858:_____/24:00587626 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/24:43898476

Result on the web

<a href="https://hdl.handle.net/11104/0354742" target="_blank" >https://hdl.handle.net/11104/0354742</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0207530" target="_blank" >10.1063/5.0207530</a>

Result language

angličtina

Original language name

Modeling temperature-dependent transport properties in dissipative particle dynamics: A top-down coarse-graining toward realistic dynamics at the mesoscale

Original language description

Dissipative particle dynamics (DPD) is a widespread computational tool to simulate the behavior of soft matter and liquids in and out of equilibrium. Although there are many applications in which the effect of temperature is relevant, most of the DPD studies have been carried out at a fixed system temperature. Therefore, this work investigates how to incorporate the effect of system temperature variation within the DPD model to capture realistic temperature-dependent system properties. In particular, this work focuses on the relationship between temperature and transport properties, and therefore, an extended DPD model for transport properties prediction is employed. Transport properties, unlike the equilibrium properties, are often overlooked despite their significant influence on the flow dynamics of non-isothermal mesoscopic systems. Moreover, before simulating the response of the system induced by a temperature change, it is important to first estimate transport properties at a certain temperature. Thus here, the same fluid is simulated across different temperature conditions using isothermal DPD with the aim to identify a temperature-dependent parametrization methodology, capable of ensuring the correctness of both equilibrium and dynamical properties. Liquid water is used as a model system for these analyses. This work proposes a temperature-dependent form of the extended DPD model where both conservative and non-conservative interaction parameters incorporate the variation of the temperature. The predictions provided by our simulations are in excellent agreement with experimental data.

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

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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

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Volume of the periodical

161

Issue of the periodical within the volume

3

Country of publishing house

US - UNITED STATES

Number of pages

14

Pages from-to

034112

UT code for WoS article

001281819100006

EID of the result in the Scopus database

2-s2.0-85198730257