This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

The purpose of the present paper is to review what kind of thermophysical properties can be
predicted, either qualitatively or quantitatively with molecular simulation. In a first part, the …

Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …

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 melting temperature of ice I h for several commonly used models of water (SPC, SPC/E,
TIP3P, TIP4P, TIP4P/Ew, and TIP5P) is obtained from computer simulations at p= 1 bar⁠ …

Stabilizing the escalating CO2 levels in the atmosphere is a grand challenge in view of the
increasing global demand for energy, the majority of which currently comes from the burning …

An application of the “top-down” concept for the development of accurate coarse-grained
intermolecular potentials of complex fluids is presented. With the more common “bottom-up” …

The vapor-liquid equilibria of three recently proposed water models have been computed
using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice …