Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …

Shape selectivity is a simple concept: the transformation of reactants into products depends
on how the processed molecules fit the active site of the catalyst. Nature makes abundant …

Analogous to the way the Human Genome Project advanced an array of biological sciences
by map** the human genome, the Materials Genome Initiative aims to enhance our …

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 …

CO2 uptake in zirconium MOF UiO-66 almost doubles with post-synthetic exchange of Zr by
Ti. This was due to smaller pore size and higher adsorption enthalpy, with good …

A quantitative understanding of methane (CH 4) adsorption on dry and moist coal and the
mechanism of coal swelling is vital for successful coal bed methane (CBM) projects. CH 4 …

In this work, molecular simulations were performed to evaluate the separation performance
of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2 …

The adsorption characteristics of shale under the reservoir conditions have significant effects
on the original gas in place and productivity. In this study, based on realistic kerogen …

Adsorption isotherms of carbon dioxide (CO 2) and methane (CH 4) provide crucial
information for CO 2 sequestration and exploitation of coal seam gas. In this work, we focus …

In this work, a systematic molecular simulation study was performed to compare the
separation of CO2/N2 and CH4/N2 mixtures in two different classes of nanoporous …