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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Molecular dynamics simulation of heat conduction in near-critical fluids
Toshiyuki Hamanaka1, Ryoichi Yamamoto, Akira Onuki
1Department of Physics, Kyoto University, Kyoto 606-8502, Japan.
Abstract:
Using molecular dynamics simulations we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity exhibits critical singularity in agreement with the mode-coupling theory in two dimensions. We also calculate distributions of the momentum and heat fluxes at fixed density. They indicate that liquidlike (entropy-poor) clusters move toward the warmer boundary and gaslike (entropy-rich) regions move toward the cooler boundary in a temperature gradient. This counterflow results in critical enhancement of the thermal conductivity.
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