Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation
作者： Pauline Simonnin , Benoı̂t Noetinger , Carlos Nieto-Draghi , Virginie Marry , Benjamin Rotenberg
关键词: Spurious relationship 、 Slip (materials science) 、 Physics 、 Molecular simulation 、 Classical mechanics 、 Analytical expressions 、 Nanopore 、 Momentum conservation 、 Molecular dynamics 、 Periodic boundary conditions
摘要: We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that the use of periodic boundary conditions in the directions along the surfaces results in dramatic finite-size effects, in addition to that of the physically relevant confining length. As in the simulation of bulk fluids, these effects arise from spurious hydrodynamic interactions between periodic images and …
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