When a solid surface accommodates guest molecules, they induce noticeable stresses to
the surface and cause its strain. Nanoporous materials have high surface area and …

In this introductory review, we give an overview of the computational chemistry methods
commonly used in the field of metal–organic frameworks (MOFs), to describe or predict the …

As one of the highly toxic heavy metal contaminants, hexavalent chromium (Cr (VI)) poses a
serious hazard to the environment and public health due to its excellent solubility in …

FEASST is an open-source Monte Carlo software package for particle-based simulations.
This software, which was released in 2017, has been used to study phase equilibrium, self …

This work extends Coussy's macroscale theory for porous materials interacting with
adsorptive fluid mixtures. The solid-fluid interface is treated as an independent phase that …

Recent interest in parallelizing flat-histogram transition-matrix Monte Carlo simulations in the
grand canonical ensemble, due to its demonstrated effectiveness in studying phase …

We describe a general model to explore responsive adsorption processes in flexible porous
materials. This model combines mean field formalism of the osmotic potential, classical …

When a fluid is confined to a nanopore, its thermodynamic properties differ from the
properties of a bulk fluid, so measuring such properties of the confined fluid can provide …

We describe a strategy for performing canonical and isothermal-isobaric ensemble hybrid
Monte Carlo (HMC) simulations with the widely-used Large-scale Atomic/Molecular …

1. Summary The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a
free, open-source, modular program to conduct molecular and particle-based simulations …