Molecular simulation allows researchers unique insight into the structures and interactions
at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel …

ABSTRACT The Lennard-Jones potential as well as its truncated and shifted (rc= 2.5 σ)
variant are applied to the noble gases neon, argon, krypton, and xenon. These models are …

A new method is reported for developing accurate two-body interatomic potentials from
existing ab initio data. The method avoids the computational complexity of alternative …

We present a perturbation theory that combines the use of a third-order Barker–Henderson
expansion of the Helmholtz energy with Mie-potentials that include first-(Mie-FH1) and …

The second virial coefficient (B), Boyle temperature (TB), and temperature maximum (T max)
are determined for the nm Lennard-Jones/Mie (LJ/M) potential. The full range of n, m …

The role of interatomic interactions on the solid–liquid and vapor–liquid equilibria of neon is
investigated via molecular simulation using a combination of two-body ab initio, three-body …

Molecular expressions for thermodynamic properties and derivatives of the Gibbs energy up
to third order in the isobaric-isothermal (N p T) ensemble are systematically derived using …

The systems of noble gases are particularly instructive for molecular modeling due to the
elemental nature of their interactions. They do not normally form bonds nor possess a …

Hydrogen storage plays a fundamental role in the future hydrogen energy system, and
carbon aerogel is one of the most potential hydrogen storage materials because of its high …

Molecular expressions for thermodynamic properties of fluids and derivatives of the entropy
up to third order in the isoenthalpic-isobaric ensemble are derived by using the methodology …