Enrichment at vapour–liquid interfaces of mixtures: Establishing a link between nanoscopic and macroscopic properties

S Stephan, H Hasse - International Reviews in Physical Chemistry, 2020 - Taylor & Francis
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 …

Interfacial properties of binary mixtures of simple fluids and their relation to the phase diagram

S Stephan, H Hasse - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
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 …

Influence of dispersive long-range interactions on properties of vapour–liquid equilibria and interfaces of binary Lennard-Jones mixtures

S Stephan, H Hasse - Molecular Physics, 2020 - Taylor & Francis
The influence of dispersive long-range interactions on properties of vapour–liquid equilibria
and interfaces of six binary Lennard-Jones (LJ) mixtures was studied by molecular dynamics …

Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids

S Stephan, H Hasse - Physical Review E, 2020 - APS
Properties of vapor-liquid equilibria and planar interfaces of binary Lennard-Jones truncated
and shifted mixtures were investigated with molecular dynamics simulations, density …

Interfacial tensions of industrial fluids from a molecular‐based square gradient theory

JM Garrido, A Mejía, MM Pineiro, FJ Blas… - AIChE …, 2016 - Wiley Online Library
This work reports a procedure for predicting the interfacial tension (IFT) of pure fluids. It is
based on scaling arguments applied to the influence parameter of the van der Waals theory …

Vapor-liquid interfacial properties of the system cyclohexane+ CO2: Experiments, molecular simulation and density gradient theory

S Stephan, S Becker, K Langenbach, H Hasse - Fluid Phase Equilibria, 2020 - Elsevier
Abstract Properties of the vapor-liquid interface of the binary mixture cyclohexane+ CO 2 as
well as for the two pure substances are reported. The data were obtained from pendant drop …

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

RN Dahms - Physics of Fluids, 2016 - pubs.aip.org
A generalized framework for multi-component liquid injections is presented to understand
and predict the breakdown of classic two-phase theory and spray atomization at engine …

Comprehensive Characterization of Interfacial Behavior for the Mixture CO2 + H2O + CH4: Comparison between Atomistic and Coarse Grained Molecular …

JM Miguez, JM Garrido, FJ Blas, H Segura… - The Journal of …, 2014 - ACS Publications
The accurate description of the phase equilibria and interfacial behavior of the ternary
mixture H2O+ CO2+ CH4 is of fundamental importance in processes related with enhanced …

Vapor–Liquid Interfacial Properties of the Systems (Toluene + CO2) and (Toluene + N2): Experiments, Molecular Simulation, and Density Gradient Theory

S Stephan, F Fleckenstein, H Hasse - Journal of Chemical & …, 2023 - ACS Publications
Vapor–liquid interfacial properties of the binary systems (toluene+ CO2) and (toluene+ N2),
as well as for the three pure components toluene, CO2, and N2, were studied using …

Molecular Insights into the Wettability and Adsorption of Acid Gas–Water Mixture

B González-Barramuño, E Cea-Klapp… - The Journal of …, 2024 - ACS Publications
Sequestration of acid gas in geological formations is a disposal method with potential
economic and environmental benefits. The process is governed by variables such as gas …