This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …

Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

This overview of energy landscapes will focus on some rigorous properties of potential
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …

We report atomistic simulations for both self-and transport diffusivities of light gases in
carbon nanotubes and in two zeolites with comparable pore sizes. We find that transport …

Area-selective atomic layer deposition (AS-ALD) is a promising bottom-up patterning
approach for fabricating conformal thin films. One of the current challenges with respect to …

With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …

Molecular dynamics simulations of rigid, defect-free single-walled carbon nanotubes have
previously suggested that the transport diffusivity of gases adsorbed in these materials can …

Theories based on free‐volume concepts have been developed to characterize the self and
mutual‐diffusion coefficients of low molecular weight penetrants in rubbery and glassy …

Membrane technology, especially the options using highly selective and permeable
materials, is the preferred alternative to conduct direct helium enrichment from natural gas …

We present results from detailed atomistic simulations concerning the structural,
conformational, dynamic, and barrier properties of the amorphous (glassy and melt) phases …