The prediction of thermophysical properties at extreme conditions is an important application
of molecular simulations. The quality of these predictions primarily depends on the quality of …

MolMod, a web-based database for classical force fields for molecular simulations of fluids
[Mol. Sim. 45, 10 (2019), 806–814], was extended to transferable force fields. Eight …

Methane-heavy hydrocarbons are typical mixtures in natural gas extraction, purification and
production processes. However, the microscopic behavior of methane diffusion, dissolution …

Accurate prediction of alkane phase transitions involving solids is needed to prevent
catastrophic pipeline blockages, improve lubrication formulations, smart insulation, and …

Abstract N-decane and 1, 2, 4-trimethylbenzene (1, 2, 4-TMB) are components of many
hydrocarbon aviation fuels and surrogate fuels. Obtaining and understanding their physical …

Shear viscosity, though being a fundamental property of all fluids, is computationally
expensive to calculate from equilibrium molecular dynamics simulations. Recently, machine …

This paper presents a new model to predict the density of biodiesel+ petrodiesel mixtures at
high pressure and high temperature (HPHT) based on the Murnaghan equation of state, as …

Micelles are self-assembled aggregates that are formed, in many different structures, from
surfactants and have a wide range of applications. The critical micelle concentration (CMC) …

Noble gases are ideal natural tracers to characterize the storage, migration and origin of
fluids in geological environments. They are chemically and biologically inert and therefore …

Entropy scaling has proved to be an appealing framework to connect transport properties to
microscopic structure for many pure fluids. Its extension to mixtures is not fully …