Impact of finite-size effects on computed transport properties
a molecular dynamics study of dilute systems
Thejas Hulikal Chakrapani (The University of Edinburgh)
Hadi Hajibeygi (TU Delft - Reservoir Engineering)
Othonas A. Moultos (TU Delft - Engineering Thermodynamics)
Thijs J.H. Vlugt (TU Delft - Engineering Thermodynamics)
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Abstract
Finite-size effects of transport properties computed from molecular dynamics simulations are investigated for Weeks-Chandler-Andersen systems at reduced densities of 0.05 (dilute gas), 0.45 (dense gas), and 0.85 (fluid close to the solid-liquid transition). Viscosities, self-diffusivities, Onsager coefficients, and electrical conductivities are computed for various system sizes ranging from 64 to 8192 WCA particles at each density. At dilute and intermediate densities, finite-size corrections to the transport properties significantly deviate from the widely used Yeh–Hummer correction, which was originally developed for the liquid phase.
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