In this paper, we review recent advances in the Continuous Fractional Component Monte
Carlo (CFCMC) methodology and present a historic overview of the most important …

One of the important parameters in water management of proton exchange membranes is
the electro-osmotic drag (EOD) coefficient of water. The value of the EOD coefficient is …

The separation of xylenes is one of the most important processes in the petrochemical
industry. In this article, the competitive adsorption from a fluid-phase mixture of xylenes in …

In this research, we present a novel method for calculating the partial molar volume (PMV) of
system components through post-processing the output trajectory of a molecular dynamic …

Force field-based molecular simulations were used to calculate thermal expansivities, heat
capacities, and Joule–Thomson coefficients of binary (standard) hydrogen–water mixtures …

Partial molar properties are of fundamental importance for understanding properties of non-
ideal mixtures. Josephson and co-workers (Mol. Phys. 2019, 117, 3589–3602) used least …

Gibbs ensemble Monte Carlo simulations were performed to predict the pressure–
composition phase diagrams of binary H2O–NaCl mixtures at 573 K and 633 K, pressures of …

The adsorption difference of water and methane by long-flame coal is compared and
analyzed by molecular simulation. The results show that when the single-component …

We introduce an alternative method to perform free energy calculations for mixtures at
multiple temperatures and pressures from a single simulation, by combining umbrella …

In this manuscript, we show how to compute partial molar properties (eg partial molar
volumes, energies, and enthalpies) of fluid mixtures from single Molecular Dynamics …