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 …

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion
interactions is necessary to achieve consistency between molecular simulation calculations …

In this study, classical molecular dynamic simulations have been used to examine the
molecular properties of the water-alkane interface at various NaCl salt concentrations (up to …

Results illustrating the effects of using explicit summation terms for the r− 6 dispersion term
on the interfacial properties of a Lennard-Jones fluid and SPC/E water are presented. For …

The liquid-vapor phase equilibria and surface tension of the TIP4P/2005 water model is
obtained by using the Ewald summation method to determine the long range Lennard-Jones …

Molecular dynamics simulations are performed to obtain the surface tension of 61 organic
liquids using the OPLS/AA (all-atom optimized potential for liquid simulations). The force …

Hypothesis Surface nanodroplets have important technological applications. Previous
experiments and simulations have shown that their contact angle deviates from Young's …

Long-range dispersion interactions have a critical influence on physical quantities in
simulations of inhomogeneous systems. However, the perceived computational overhead of …

Eight 100-ns molecular dynamics simulations of a β-heptapeptide in methanol at 340 K
(within cubic periodic computational boxes of about 6-nm edge) are reported and compared …

The crystal formation of NaCl in water is studied by extensive molecular dynamics
simulations. Ionic solutions at room temperature and various concentrations are studied …