Enrichment at vapour–liquid interfaces of mixtures: Establishing a link between nanoscopic and macroscopic properties
Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-
monotonic behaviour with a maximum that can be many times larger than the densities in …
monotonic behaviour with a maximum that can be many times larger than the densities in …
Interfacial tension and phase equilibria for binary systems containing (CH4-CO2)+(n-dodecane; n-butanol; water)
R Villablanca-Ahues, R Nagl, T Zeiner, P Jaeger - Fluid Phase Equilibria, 2023 - Elsevier
This study aims to investigate and predict the interfacial tension at elevated pressure for
binary systems, that are essential for the ongoing energy transition. A comprehensive review …
binary systems, that are essential for the ongoing energy transition. A comprehensive review …
[HTML][HTML] The monotonicity behavior of density profiles at vapor-liquid interfaces of mixtures
In their seminal monograph'Molecular Theory of Capillarity', Rowlinson and Widom describe
different possible shapes of density profiles at the vapor-liquid interface of mixtures. They …
different possible shapes of density profiles at the vapor-liquid interface of mixtures. They …
MolMod–an open access database of force fields for molecular simulations of fluids
The MolMod database is presented, which is openly accessible at http://molmod. boltzmann-
zuse. de and contains intermolecular force fields for over 150 pure fluids at present. It was …
zuse. de and contains intermolecular force fields for over 150 pure fluids at present. It was …
Molecular perspectives of interfacial properties of the hydrogen+ water mixture in contact with silica or kerogen
Interfacial behaviours in multiphase systems containing H 2 are crucial to underground H 2
storage but are not well understood. Molecular dynamics simulations were carried out to …
storage but are not well understood. Molecular dynamics simulations were carried out to …
Vapor− liquid interface of the lennard-jones truncated and shifted fluid: comparison of molecular simulation, density gradient theory, and density functional theory
The vapor–liquid interface of the Lennard-Jones truncated and shifted (LJTS) fluid with a
cutoff radius of 2.5 σ is investigated for temperatures covering the range between the triple …
cutoff radius of 2.5 σ is investigated for temperatures covering the range between the triple …
Mass transfer through vapour–liquid interfaces: A molecular dynamics simulation study
ABSTRACT A quasi-stationary molecular dynamics simulation method for studying mass
transfer through vapour–liquid interfaces of mixtures driven by gradients of the chemical …
transfer through vapour–liquid interfaces of mixtures driven by gradients of the chemical …
Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial …
An equation of state is presented for describing thermodynamic properties of the Lennard-
Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed …
Jones truncated and shifted (LJTS) potential with a cut-off radius of 2.5 σ. It is developed …
Interfacial properties of binary mixtures of simple fluids and their relation to the phase diagram
Interfacial properties of binary fluid mixtures were studied using both molecular dynamics
(MD) simulations and density gradient theory (DGT). The focus of the study is on the relation …
(MD) simulations and density gradient theory (DGT). The focus of the study is on the relation …
Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory
A systematic study of interfacial properties of binary mixtures of simple fluids was carried out
by molecular dynamics (MD) simulation and density gradient theory (DGT). The fluids are …
by molecular dynamics (MD) simulation and density gradient theory (DGT). The fluids are …