Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F23%3A00573777" target="_blank" >RIV/67985858:_____/23:00573777 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/23:43897706

Výsledek na webu

<a href="https://hdl.handle.net/11104/0344137" target="_blank" >https://hdl.handle.net/11104/0344137</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cpc.2023.108843" target="_blank" >10.1016/j.cpc.2023.108843</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids

Popis výsledku v původním jazyce

Dissipative particle dynamics (DPD) is a promising candidate technique for modeling rheological properties of soft matter systems. However, several methodological issues inhibit its exploitation as a computational rheology tool. In this work, we focus on the development of an automated method toncompute transport properties from equilibrium simulation with particular attention to the assessment of the Green-Kubo approach reliability and computational feasibility for a large set of simple DPD systems with increasing Schmidt number. Furthermore, we investigate the time step size dependency of dynamic properties and the role of different time integration schemes. In particular, we assess the performance of the Shardlow-splitting algorithm against the most popular modified velocity-Verlet algorithm. We consider, for the first time, application of the Shardlow-splitting algorithm to the transverse DPD thermostat in different friction regimes relying on systematic numerical experiments. In addition, we make use of these findings to perform a multi-parametric study aiming to investigate the Schmidt number relationship with the effective friction coefficient.

Název v anglickém jazyce

Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids

Popis výsledku anglicky

Dissipative particle dynamics (DPD) is a promising candidate technique for modeling rheological properties of soft matter systems. However, several methodological issues inhibit its exploitation as a computational rheology tool. In this work, we focus on the development of an automated method toncompute transport properties from equilibrium simulation with particular attention to the assessment of the Green-Kubo approach reliability and computational feasibility for a large set of simple DPD systems with increasing Schmidt number. Furthermore, we investigate the time step size dependency of dynamic properties and the role of different time integration schemes. In particular, we assess the performance of the Shardlow-splitting algorithm against the most popular modified velocity-Verlet algorithm. We consider, for the first time, application of the Shardlow-splitting algorithm to the transverse DPD thermostat in different friction regimes relying on systematic numerical experiments. In addition, we make use of these findings to perform a multi-parametric study aiming to investigate the Schmidt number relationship with the effective friction coefficient.

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

2023

Kód důvěrnosti údajů

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

Název periodika

Computer Physics Communications

ISSN

0010-4655

e-ISSN

1879-2944

Svazek periodika

291

Číslo periodika v rámci svazku

OCT 23

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

14

Strana od-do

108843

Kód UT WoS článku

001125931400001

EID výsledku v databázi Scopus

2-s2.0-85165117414