Composition dependence of diffusion and thermotransport in Ni-Al melts: A step towards molecular dynamics assisted databases

EV Levchenko, T Ahmed, AV Evteev - Acta Materialia, 2017 - Elsevier
We present an extensive and self-consistent database of diffusion and thermotransport
properties of molecular-dynamics models of Ni-Al melts with an embedded-atom method …

Physical mechanisms of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations

PK Schelling - The Journal of Chemical Physics, 2023 - pubs.aip.org
The Soret effect is the tendency of fluid mixtures to exhibit concentration gradients in the
presence of a temperature gradient. Using molecular-dynamics simulation of two …

Polymer Thermophoresis by Mesoscale Simulations

L Sappl, CN Likos, A Zöttl - Macromolecules, 2024 - ACS Publications
We employ mesoscopic simulations to study the thermophoretic motion of polymers in a
solvent via multiparticle collision dynamics (MPCD). As the usual solvent–monomer collision …

Interdiffusion and thermotransport in Ni–Al liquid alloys

T Ahmed, WY Wang, R Kozubski, ZK Liu… - Philosophical …, 2018 - Taylor & Francis
In this paper, we present extensive self-consistent results of molecular dynamics (MD)
simulations of diffusion and thermotransport properties of Ni–Al liquid alloys. We develop a …

In situ measurement of thermodiffusion in liquid alloys

E Sondermann, F Kargl, A Meyer - Physical Review Letters, 2019 - APS
Temperature gradients can change the concentration distribution in multicomponent
materials. This cross-coupling effect of heat and mass transfer is difficult to measure in liquid …

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 …

A study on thermodiffusion in ternary liquid mixtures using enhanced molecular dynamics algorithm with experimental validation

SH Mozaffari, S Srinivasan… - The Canadian Journal of …, 2019 - Wiley Online Library
The objective of this paper is to study thermodiffusive flow in several ternary liquid mixtures
of dodecane (nC12)‐1, 2, 3, 4‐tetrahydronaphthalene (THN)‐isobutylbenzene (IBB) for four …

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 …

The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study

J Lu, SY Ma, XX Wang, SQ Wang - Computational Materials Science, 2018 - Elsevier
The solid solution alloys containing short-range order (SRO) structure, such as CuNi alloys,
are not well structurally described using conventional quasi-disordered models. Based on …

Molecular dynamics prediction of the influence of composition on thermotransport in Ni-Al melts

T Ahmed, EV Levchenko, AV Evteev, ZK Liu… - Diffusion …, 2017 - Trans Tech Publ
The influence of composition on thermotransport (coupling between mass and heat
transport) in Ni-Al melts is investigated by making use of equilibrium molecular dynamics …