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 …

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 …

Phase behavior and thermophysical properties of mixtures of carbon dioxide with various
other substances are very important for the design and operation of carbon capture and …

It is desirable to predict the surface tension of liquid mixtures for a wide range of
compositions, temperatures, and pressures, but current state-of-the-art calculations (eg …

Natural gas which consists mainly of methane (usually more than 90% in volume), is
becoming increasingly an important and efficient source of energy because of the lower …

With predictive methods, such as classical density functional theory and predictive density
gradient theory (pDGT), it is possible to model bulk phase properties and interfacial tensions …

Deep eutectic solvents (DES) are room-temperature liquid mixtures constituted of a
hydrogen-bonding acceptor (HBA) and a hydrogen-bonding donor (HBD). They have high …

The leading order terms in a curvature expansion of surface tension, the Tolman length (first
order), and rigidities (second order) have been shown to play an important role in the …

Molecular dynamics (MD) simulations were used to study vapor–liquid equilibrium interfacial
properties of n-alkane and n-alkane/CO2 mixtures over a wide range of pressure and …

This study presents an approach for predicting surface tensions (ST) of mixtures coupling
the critical-point-based perturbed-chain statistical association fluid theory (CP-PC-SAFT) …