Simple periodic boundary conditions for molecular simulation of uniaxial flow

We present rotating periodic boundary conditions (PBCs) for the simulation of nonequilibrium molecular dynamics (NEMD) under uniaxial stretching flow (USF) or biaxial (BSF). Such flows need specialized PBCs since box deforms with background flow. The technique builds on previous models using one two lattice remappings, and is simpler than developed general three dimensional For flows, Dobson [1] Hunt [2] proposed schemes which are not time-periodic they use more automorphism remapping. This paper presents a single remapping USF BSF time up to rotation matrix has better minimum spacing properties.