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 …
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 …
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 …
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 …
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 …
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 …
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
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 …
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 …
a component device of dielectric materials is the lattice thermal conductivity (TC). However …