We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

Water is a truly unique substance in many respects. It is the only chemical compound that
naturally occurs in all three physical states (solid, liquid and vapor) under the …

In order to introduce flexibility into the simple point-charge (SPC) water model, the impact of
the intramolecular degrees of freedom on liquid properties was systematically studied in this …

Numerous studies have identified large quantum mechanical effects in the dynamics of
liquid water. In this paper, we suggest that these effects may have been overestimated due …

We have performed long molecular dynamics simulations of water using four popular water
models, namely simple point charge (SPC), extended simple point charge (SPC/E), and the …

The objective of this work is to obtain a water model for simulations of biological
macromolecules in solution. A pragmatic approach is taken in which we use the same type …

We study the structural properties of water surrounding a carbon nanotube using molecular
dynamics simulations. The interaction potentials involve a description of the carbon …

A new flexible water model, TIP4P/2005f, is developed. The idea was to add intramolecular
degrees of freedom to the successful rigid model TIP4P/2005 in order to try to improve the …

The effects of confinement in nanotubes on the hydrogen bond structure of liquid water are
studied by molecular dynamics simulation. Water has been described by means of a flexible …

The liquid–vapor coexistence curve of a model water (the extended simple point charge
model, SPCE) is evaluated by molecular dynamics simulation in the (N, V, E) ensemble. It is …