Simple periodic boundary conditions for molecular simulation of uniaxial flow

DOI10.1016/J.JCP.2022.111740MaRDI QIDQ2106954zbMATH OpenOpenAlexFDO

Authors M. Dobson, Abdel Kader A. Geraldo

Publication date 29 November 2022

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2110.08342

zbMATH Keywords

extensional flownon-equilibrium molecular dynamicsperiodic boundary conditions

Mathematics Subject Classification ID

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

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Cites work

• Algebra.
• Extensional motions of spatially periodic lattices
• Factoring polynomials with rational coefficients
• Nonequilibrium Molecular Dynamics
• Nonlinear shear and elongational rheology of model polymer melts by non-equilibrium molecular dynamics
• The Equation Φ(x) = k

Cited in

(3)

• Periodic boundary conditions for arbitrary deformations in molecular dynamics simulations
• Convergence of nonequilibrium Langevin dynamics for planar flows
• Simple Periodic Boundary Conditions for Molecular Simulation of Uniaxial Flow

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