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

DOI10.1016/J.CPC.2023.108843MaRDI QIDQ6167672zbMATH OpenFDO

Authors N. Lauriello, Gianluca Boccardo, Daniele L. Marchisio, Martin Lísal, Antonio Buffo

Publication date 7 August 2023

Published in Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

dissipative particle dynamicstime integrationGreen-Kubo formulaequilibrium methodeffective friction coefficientShardlow splitting algorithmrheological fluid modeltransverse DPD thermostat

Mathematics Subject Classification ID

Particle methods and lattice-gas methods (76M28) Statistical mechanics of liquids (82D15) Foundations, constitutive equations, rheology, hydrodynamical models of non-fluid phenomena (76A99)

Recommendations

• Dissipative particle dynamics: foundation, evolution, implementation, and applications
• Accurate and efficient splitting methods for dissipative particle dynamics
• Dissipative particle dynamics (DPD): an overview and recent developments
• A note on dissipative particle dynamics (DPD) modelling of simple fluids
• THE EQUILIBRIUM OF A VELOCITY-VERLET TYPE ALGORITHM FOR DPD WITH FINITE TIME STEPS

Cites work

• Energy-conserving dissipative particle dynamics with temperature-dependent properties
• LAMMPS -- a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
• On the numerical treatment of dissipative particle dynamics and related systems
• Parallel implementation of isothermal and isoenergetic dissipative particle dynamics using Shardlow-like splitting algorithms
• Simulating flow of DNA suspension using dissipative particle dynamics
• Splitting for Dissipative Particle Dynamics
• Theory of simple liquids. With applications to soft matter

Cited in

(4)

• Parallel implementation of isothermal and isoenergetic dissipative particle dynamics using Shardlow-like splitting algorithms
• Can such Long Time Steps Really be used in Dissipative Particle Dynamics Simulations?
• Determination of statistically reliable transport diffusivities from molecular dynamics simula\-tion
• Representing the fluid particle model to incorporate two non-central components for dissipation forces associated with random forces: a new integral algorithm in the modified dissipative particle dynamics method

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