Surface nanobubbles are nanoscopic gaseous domains on immersed substrates which can
survive for days. They were first speculated to exist about 20 years ago, based on stepwise …

Force matching is an established technique to generate effective potentials for molecular
dynamics simulations from first-principles data. This method has been implemented in the …

The relation of transport properties and the molecular interactions in binary mixtures was
studied. The self-diffusion coefficient, Maxwell–Stefan as well as Fickian mutual diffusion …

Significant improvements are presented for the molecular dynamics code ls1 mardyn—a
linked cell-based code for simulating a large number of small, rigid molecules with …

Based on high quality surgery and scientific data, scientists and surgeons are committed to
protecting patients as well as healthcare staff and hereby provide this Guidance to address …

ABSTRACT A quasi-stationary molecular dynamics simulation method for studying mass
transfer through vapour–liquid interfaces of mixtures driven by gradients of the chemical …

AutoPas is an open-source C++ library delivering optimal node-level performance by
providing the ideal algorithmic configuration for an arbitrary scenario in a given short-range …

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 …

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 …

The atomistically-detailed molecular modelling of petroleum fluids is challenging, amongst
other aspects, due to the very diverse multicomponent and asymmetric nature of the …