With the growing need for chemical separation and chemical storage solutions, polymeric
adsorbents have emerged as a promising class of candidate materials because of their …

Molecular dynamics (MD) simulations have previously identified four hybrid inorganic-
organic membranes based on POSS or OAPS silsesquioxanes hyper-cross-linked with …

Polymeric membranes with intrinsic microporosity have been at the center of attention for
gas separation applications since the introduction of PIM-1. This study utilizes atomistic …

Three molecular simulation techniques to predict the gas sorption isotherms in a glassy
polymer membrane in contact with a single-or a mixed-gas reservoir have been tested on a …

Atomistic simulations were performed to investigate pure-and mixed-gas CO 2/CH 4
separation properties of a ladder polymer of intrinsic microporosity, PIM-Trip-TB. Despite …

Automated molecular simulations are used extensively for predicting material properties.
Typically, these simulations exhibit two regimes: a dynamic equilibration part, followed by a …

The vast majority of molecular simulations of adsorption in porous materials make use of the
assumption that the framework of the porous material may be held rigid without significantly …

The enormous number of combinations of adsorbing molecules and porous materials that
exist is known as adsorption space. The adsorption space for microporous polymers has not …

A collection of atomistic molecular simulations is reported that illustrate the impact of
adsorption temperature on species uptake and adsorbate-induced structural rearrangement …

Abstract ZIF-8-based Mixed-Matrix Membranes (MMMs) have demonstrated promising
potential for propylene/propane separation, but improvements in gas separation efficiency …