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

0573777 - ÚCHP 2024 RIV NL eng J - Článek v odborném periodiku
Lauriello, N. - Boccardo, G. - Marchisio, D. - Lísal, Martin - Buffo, A.
Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids.
Computer Physics Communications. Roč. 291, OCT 23 (2023), č. článku 108843. ISSN 0010-4655. E-ISSN 1879-2944
Institucionální podpora: RVO:67985858
Klíčová slova: automated algorithm * dissipative particle dynamics * Green-Kubo formula
Obor OECD: Physical chemistry
Impakt faktor: 6.2, rok: 2022
Způsob publikování: Open access s časovým embargem

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 to
compute 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.
Trvalý link: https://hdl.handle.net/11104/0344137