Porous materials contain regions of empty space into which guest molecules can be
selectively adsorbed and sometimes chemically transformed. This has made them useful in …

Using molecular dynamics simulations with a reactive force field (ReaxFF), we generate
models of amorphous carbon (aC) at a wide range of densities (from 0.5 g/cc to 3.2 g/cc) via …

The primary objective of the present research is to evaluate the equilibrium and kinetics of
CO 2 and N 2 adsorption into different varieties of MIL-101 including Cr-, Al-, and Fe-based …

The reliable characterization of nanoporous carbons is critical to the design and optimization
of their numerous applications; however, the vast majority of carbons in industrial use are …

We develop an atomistic model of disordered Ti 3 SiC 2 carbide-derived carbon (Ti 3 SiC 2-
DC) through hybrid reverse Monte Carlo simulation, and validate it against experimental …

Here we show a novel approach to characterize the gas transfer behavior of silicon-oxide
(SiO x) coatings and explain the underlying dynamics. For this, we investigate the coating on …

Modeling the complex chemical phenomena resulting from multiple active species and long-
chain polymers is limited by uncertainties in the reaction rate parameters, which increase …

The rate of heat and mass transfer through distillation membranes is typically estimated
using an over-simplified, straight-cylindrical-pore approach coupled with several empirical …

In the present study, we analyze the combined influence of several factors on the rate of
atmospheric trace gas adsorption by an ensemble of porous aerosol particles. The factors …

Future space and energy technologies place materials in ever more extreme conditions of
temperature, stress, pressure and chemical reactivity. Improving the performance of …