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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References

SHOWING 1-10 OF 28 REFERENCES
Periodic boundary conditions for long-time nonequilibrium molecular dynamics simulations of incompressible flows.
  • M. Dobson
  • Physics, Mathematics
    The Journal of chemical physics
  • 2014
TLDR
The KR boundary conditions are extended to a large class of three-dimensional flows by using multiple remappings for the simulation box and are applied to all flows with nondefective flow matrices, and in particular, to uniaxial and biaXial flows.
Periodic boundary conditions for the simulation of uniaxial extensional flow of arbitrary duration
It is very common with molecular dynamics and other simulation techniques to apply Lees–Edwards periodic boundary conditions (PBCs) for the simulation of shear flow. However, the behaviour of a
Steady state simulation of planar elongation flow by nonequilibrium molecular dynamics
We present a novel method for performing steady state nonequilibrium molecular dynamics simulation of planar elongation flow based on the studies of Kraynik and Reinelt [Int. J. Multiphase Flow 18,
NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS OF PLANAR ELONGATIONAL FLOW WITH SPATIALLY AND TEMPORALLY PERIODIC BOUNDARY CONDITIONS
We apply the spatially and temporally periodic boundary conditions devised by Kraynik and Reinelt [Int. J. Multiphase Flow 18, 1045 (1992)] to an atomic fluid undergoing planar elongational flow. The
Extensional motions of spatially periodic lattices
Abstract The behavior of microrheological models for multiphase fluids that have spatially periodic structure depends on certain kinematic properties of the unit cell. Anomalous results associated
Equilibrium and nonequilibrium molecular dynamics methods to compute the first normal stress coefficient of a model polymer solution
The first normal pressure (or stress) difference is directly computed from the local values of the pressure tensor components in molecular dynamics simulations of planar Poiseuille flow for a low
Dynamics of a semiflexible polymer or polymer ring in shear flow.
TLDR
This work performs extensive Brownian dynamics simulations to explore the tumbling dynamics of semiflexible polymers over a broad range of shear strength and the polymer's persistence length l(p), and finds that the Weissenberg number alone does not suffice to fully characterize the tumbled dynamics, and the classical scaling law breaks down.
Advances in nonequilibrium molecular dynamics simulations of lubricants and additives
Nonequilibrium molecular dynamics (NEMD) simulations have provided unique insights into the nanoscale behaviour of lubricants under shear. This review discusses the early history of NEMD and its
The stability of nonequilibrium molecular dynamics simulations of elongational flows
We show that nonequilibrium molecular dynamics simulations of elongational flows are inherently unstable over long periods of time. This instability leads to a catastrophic nonequilibrium phase
A new boundary driven NEMD scheme for heat and particle diffusion in binary mixtures
A new method for Boundary Driven Non-Equilibrium Molecular Dynamics (BD-NEMD) simulation is presented. It allows the simultaneous imposition of both a constant temperature and concentration gradient.
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