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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/44555601:13440/24:43898476

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

161

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

034112

Kód UT WoS článku

001281819100006

EID výsledku v databázi Scopus

2-s2.0-85198730257