Connection between partial pressure, volatility, and the Soret effect elucidated using simulations of nonideal supercritical fluid mixtures

B Fields, PK Schelling - The Journal of Chemical Physics, 2024 - pubs.aip.org
Building on recent simulation work, it is demonstrated using molecular dynamics simulations
of two-component fluid mixtures that the chemical contribution to the Soret effect in two …

Thermodiffusion in liquid binary alloys computed from molecular-dynamics simulation and the Green-Kubo formalism

WC Tucker, PK Schelling - Computational Materials Science, 2016 - Elsevier
In the presence of a temperature gradient, the components of a binary liquid tend to
segregate. This phenomenon, generally referred to as thermodiffusion or the Soret effect, is …

Connection between partial pressure, volatility, and the Soret effect elucidated using simulations of non-ideal liquid mixtures

B Fields, PK Schelling - arXiv preprint arXiv:2310.20005, 2023 - arxiv.org
Building on recent simulation work, it is demonstrated using molecular-dynamics (MD)
simulations of two-component liquid mixtures that the chemical contribution to the Soret …

An Essay on the Heat of Transport in Solids and a Partial Guide to the Literature

AB Lidiard - Diffusion Foundations, 2015 - Trans Tech Publ
This article reviews the subject of the Soret effect and Thermodiffusion in solids more
generally. In doing so it draws upon computer simulations made with a method (the Grout …

Comparison and validation of the lattice thermal conductivity formulas used in equilibrium molecular dynamics simulations for binary systems

J Ryu, T Oda, H Tanigawa - Computational Materials Science, 2020 - Elsevier
Abstract The Green-Kubo relations have been widely utilized in equilibrium molecular
dynamics (MD) simulations to evaluate the lattice thermal conductivity (TC) of condensed …

Molecular-dynamics calculation of the vacancy heat of transport

PK Schelling, J Ernotte, L Shokeen… - Journal of Applied …, 2014 - pubs.aip.org
We apply the recently developed constrained-dynamics method to elucidate the
thermodiffusion of vacancies in a single-component material. The derivation and …

Quantitative polynomial free energy based phase field model for void motion and evolution in Sn under thermal gradient

A Kunwar, MR Tonks, S Shang, X Song… - 2017 18th …, 2017 - ieeexplore.ieee.org
As the electronic packaging and fabrication industries for solar PV cells assembly or panels
are making endeavours in using Pb-free solder joints, the reliability of these joints can be …

Analysis of Thermal Conductivity Expressions of Binary Systems near Melting Point using Equilibrium Molecular Dynamics Simulation

류진호 - 2017 - s-space.snu.ac.kr
In the field of nuclear engineering, one of the key parameter that governs the temperature of
a component device of dielectric materials is the lattice thermal conductivity (TC). However …