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

Result code in 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>
Alternative codes found
RIV/44555601:13440/23:43897706
Result on the web
<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>

Result language
angličtina
Original language name
Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - 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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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