# Simple Periodic Boundary Conditions for Molecular Simulation of Uniaxial Flow

@article{Dobson2021SimplePB, title={Simple Periodic Boundary Conditions for Molecular Simulation of Uniaxial Flow}, author={Matthew Dobson and Abdel Kader Geraldo}, journal={ArXiv}, year={2021}, volume={abs/2110.08342} }

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 [4…

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