Various technologies and materials have been applied for the storage of clean gas energy,
which also could control the combustion process to reduce CO2 emissions. Over the years …

We use a combination of experiments and molecular simulations to address the
discrepancies of the force fields available in the literature to accurately reproduce CO2 …

We provide transferable force fields for oxygen, nitrogen, and carbon monoxide that are able
to reproduce experimental adsorption in both pure silica and alumino-substituted zeolites at …

Single-component adsorption and competitive behavior of binary CO 2/N 2 mixture in the
edge-functionalized nanoporous carbons (NPCs) were investigated by grand canonical …

Classical molecular dynamics and Grand Canonical Monte Carlo simulations are carried out
for sorbates (CO2 and N2) in zeolite NaKA using a universal type ab initio force field. By …

We have carried out a geometry-based analysis of the need of artificial blocking in a
collection of zeolites, for various gases of industrial and environmental relevance (carbon …

Ab initio Molecular Dynamics (AIMD) is used with spatial constraints to estimate the free
energy barriers of diffusion for CO2 and N2 gas molecules in zeolite NaA and KA. We …

Carbon dioxide was shown to identify surface basic properties of nitrogen-substituted
microporous and mesoporous silicas, in addition to conventional basic oxides, by a detailed …

Molecular Dynamics simulations were used to study the diffusion behaviour of carbon
dioxide in Linde Type A (LTA) zeolites. The observed concentration dependencies of the self …

Zeolite-templated carbons (ZTCs) have a unique three-dimensional (3D) ordered
microporous structure and an extra-large surface area, and have excellent properties in …