Some of the most active scientific research fronts of the past decade are centered on ionic
liquids. These fluids present characteristic surface behavior and distinctive trends of their …

This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Three distinct forms are derived for the force virial contribution to the pressure and stress
tensor of a collection of atoms interacting under periodic boundary conditions. All three …

We consider the calculation of the surface tension from simulations of several models of
water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new …

The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is
analyzed. For that purpose the predictions for ten different properties of water are …

In this work we present an implementation for the calculation of the melting point of ice I h
from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations …

The generation of colloidal solutions of chemically clean nanoparticles through pulsed laser
ablation in liquids (PLAL) has evolved into a thriving research field that impacts industrial …

Many-body dissipative particle dynamics (MDPD) is a novel coarse-grained numerical
method that originated from dissipative particle dynamics. In the MDPD system, a density …

The pressure tensor (equivalent to the negative stress tensor) at both microscopic and
macroscopic levels is fundamental to many aspects of engineering and science, including …