Simple Periodic Boundary Conditions for Molecular Simulation of Uniaxial Flow

DOI10.1016/J.JCP.2022.111740arXiv2110.08342MaRDI QIDQ6380481FDOQ6380481

Publication date: 15 October 2021

Abstract: We present rotating periodic boundary conditions (PBCs) for the simulation of nonequilibrium molecular dynamics (NEMD) under uniaxial stretching flow (USF) or biaxial stretching flow (BSF). Such nonequilibrium flows need specialized PBCs since the simulation box deforms with the background flow. The technique builds on previous models using one or lattice remappings, and is simpler than the PBCs developed for the general three dimensional flow. For general three dimensional flows, Dobson cite{Dobson} and Hunt cite{Hunt} proposed schemes which are not time-periodic since they use more than one automorphism remapping. This paper presents a single automorphism remapping PBCs for USF and BSF which is time periodic up to a rotation matrix and has a better minimum lattice spacing properties.

Mathematics Subject Classification ID

Multiphase and multicomponent flows (76Txx) Basic methods in fluid mechanics (76Mxx) Foundations, constitutive equations, rheology, hydrodynamical models of non-fluid phenomena (76Axx)

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