Intermolecular potentials are considered which were suggested between 1903 and 1971.
These comprise the Mie potentials, the Lennard-Jones potentials, the Kihara potential, the …

Brown's characteristic curves of the Mie n, m fluid were investigated using molecular
dynamics (MD) simulation and a molecular-based equation of state. Both, the 0 th-order …

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 …

Rotator phases are rotationally disordered plastic crystals, some of which can form upon
freezing of alkane at alkane–water interfaces. Existing X-ray diffraction studies show only …

It is crucial to comprehend how the oil film varies under dynamic operating conditions and
the accompanying friction properties to better grasp the friction mechanism and control …

A generalized data scheme for transferable classical force fields used in molecular
simulations, ie molecular dynamics and Monte Carlo simulation, is presented. The data …

The understanding of interfacial phenomena between H2 and geofluids is of great
importance for underground H2 storage, but requires further study. We report the first …

Accurate computation of shear viscosity is fundamental for describing fluid flow and
designing and developing new processes. Poly-α-olefins (PAO's), particularly from 1 …

We present a nonreactive force field for molecular dynamics simulations of interfaces
between amorphous carbon surfaces and their interaction with water. The force field is …

In this work, the liquid phase density and viscosity of pure ethyl acetate (ETA) and diethyl
succinate (DES), and binary mixtures with DES mole fractions of 0.25 and 0.50 were …