The support plays an important role for supported metal catalysts by positioning itself as a
macromolecular ligand, which conditions the nature of the active site and contributes …

Computational screening methods have changed the way new materials and processes are
discovered and designed. For adsorption-based gas separations and carbon capture, recent …

Under the impetus of some breakthrough studies, 1− 6 associated research on metal−
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …

Quenched solid density functional theory (QSDFT) model for characterization of mesoporous
carbons using nitrogen adsorption is extended to cylindrical and spherical pore geometries …

Porous materials such as metal–organic frameworks (MOFs) and zeolitic imidazolate
frameworks (ZIFs) offer considerable potential for separating a variety of mixtures such as …

We determined the self-diffusion coefficients of hydrogen in clay (montmorillonite)
nanopores using molecular dynamics under subsurface conditions. We explored the effects …

Because of a number of technological advancements, unconventional hydrocarbons, and in
particular shale gas, have transformed the US economy. Much is being learned, as …

Zeolites are nanoporous aluminosilicates with well-defined crystalline structures, considered
key assets in heterogeneous catalysis, with a broad range of industrial applications …

Molecular transport in nanopores plays a central role in many emerging nanotechnologies
for gas separation and storage, as well as in nanofluidics. Theories of the transport provide …

Chemical reactions require close physical contact between reactants, catalysts, and
intermediates to proceed. In a bulk homogeneous solution, this is often governed by random …