Effect of Salinity on CO2 Thermodiffusion in Aqueous Mixtures by Molecular Dynamics Simulations

FM Coelho, LFM Franco… - … Sustainable Chemistry & …, 2023 - ACS Publications
Some geothermal formations may contain a large concentration of CO2 and a very high
vertical temperature gradient. It is likely that there may be significant variation in the CO2 …

Revised Enskog theory for Mie fluids: Prediction of diffusion coefficients, thermal diffusion coefficients, viscosities, and thermal conductivities

VG Jervell, Ø Wilhelmsen - The Journal of Chemical Physics, 2023 - pubs.aip.org
Since the 1920s, the Enskog solutions to the Boltzmann equation have provided a route to
predicting the transport properties of dilute gas mixtures. At higher densities, predictions …

On the microscopic origin of Soret coefficient minima in liquid mixtures

OR Gittus, F Bresme - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Temperature gradients induce mass separation in mixtures in a process called
thermodiffusion and quantified by the Soret coefficient. The existence of minima in the Soret …

[HTML][HTML] Mass dipole contribution to the isotopic Soret effect in molecular mixtures

OR Gittus, F Bresme - The Journal of Chemical Physics, 2023 - pubs.aip.org
Temperature gradients induce mass separation in mixtures in a process called thermal
diffusion and are quantified by the Soret coefficient S T. Thermal diffusion in fluid mixtures …

Thermodiffusion of CO2 in Water by Nonequilibrium Molecular Dynamics Simulations

FM Coelho, LFM Franco… - The Journal of Physical …, 2023 - ACS Publications
The components of a fluid mixture may segregate due to the Soret effect, a coupling
phenomenon in which mass flux can be induced by a thermal gradient. In this work, we …

Predicting and rationalizing the Soret coefficient of binary Lennard‐Jones mixtures in the liquid state

NER Zimmermann, G Guevara‐Carrion… - Advanced Theory …, 2022 - Wiley Online Library
The thermodiffusion behavior of binary Lennard‐Jones mixtures in the liquid state is
investigated by combining the individual strengths of non‐equilibrium molecular dynamics …

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 …

Predicting the Soret Coefficient of Molecular Binary Mixtures

KI Morozov - Industrial & Engineering Chemistry Research, 2024 - ACS Publications
Thermodiffusion of binary mixtures in an inhomogeneous temperature field is due to
scattering phenomena and the effects of interparticle interactions. Accordingly, when …

Numerical simulation of the thermal diffusion behaviours of corrosive media in static and laminar heat transfer environments

Z Zhou, B Liao, X Guo - International Journal of Heat and Mass Transfer, 2023 - Elsevier
Heat exchange equipment plays a vital role in the chemical and energy industries; corrosion
failure of this equipment causes serious economic losses and potential security threats. Heat …

Isothermal and non-isothermal transport properties of diluted fullerene binary and ternary aromatic solvent mixtures

A Errarte, D Sommermann, V Shevtsova… - Physical Chemistry …, 2024 - pubs.rsc.org
We present mass transport properties of C60 fullerene in five aromatic solvents,
methylnaphthalene, toluene and three xylene isomers. Optical beam deflection and …