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 …

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 …

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 …

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 …

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 …

Molecular dynamics (MD) simulations are highly attractive for studying the influence of
interfacial effects, such as the enrichment of components, on the mass transfer through the …

Abstract sCO 2 power cycle is the most investigated and most promising technology for
replacing conventional steam cycle in CSP plants. Nevertheless, the efficiency of sCO 2 …

By introducing a common representational system for metadata that describe the employed
simulation workflows, diverse sources of data and platforms in computational molecular …

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 …

Vapor–liquid equilibria and fluid interface properties of binary mixtures containing either
methane or cyclohexane representing fuel and nitrogen or oxygen are reported. The …