Understanding and predicting the equilibrium behaviour of chemically reacting systems in
highly non-ideal environments is critical to many fields of science and technology, including …

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …

We present a new and computationally efficient methodology using osmotic ensemble
Monte Carlo (OEMC) simulation to calculate chemical potential–concentration curves and …

Measured forces between apolar surfaces in water have often been found to be sensitive to
exposure to atmospheric gases despite low gas solubilities in bulk water. This raises …

The reaction Gibbs ensemble Monte Carlo (RGEMC) computer simulation method [J. Phys.
Chem. B 103 (1999) 10496] is used to predict the vapour–liquid equilibrium (VLE) behaviour …

Despite widespread evidence of the influence of dissolved air on hydrophobic interaction,
the mechanisms of observed effects are still unknown. Although some experiments indicate …

We present a review of the most widely used methods to model chemical reactions, at both
the electronic and atomistic levels. While, in principle, ab initio methods alone should …

We present a mesoscale simulation technique, called the reaction ensemble dissipative
particle dynamics (RxDPD) method, for studying reaction equilibrium of polymer systems …

Acceptance rules for reaction ensemble Monte Carlo (RxMC) simulations containing
classically modeled atomistic degrees of freedom are derived for complex molecular …

A methodology for including the effects of nonidealities, such as confinement in a porous
solid or solvation, into the calculation of bimolecular reaction rate constants is presented …