Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where
controlled transport of molecules through the pores plays a crucial role. They are used as …

The conversion of methanol to olefins (MTO) over a heterogeneous nanoporous catalyst
material is a highly complex process involving a cascade of elementary reactions. The …

To optimally design next generation catalysts a thorough understanding of the chemical
phenomena at the molecular scale is a prerequisite. Apart from qualitative knowledge on the …

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

The separation of CO2/H2, CO2/CH4, and CO2/N2 mixtures is of practical importance for
CO2 capture and other applications in the processing industries. Use of membranes with …

The design and development of many emerging separation and catalytic process
technologies require a proper quantitative description of diffusion of mixtures of guest …

The diffusion coefficients (D) of water and solutes in nanoporous Na-smectite clay barriers
have been widely studied because of their importance in high-level radioactive waste …

Numerous pieces of evidence in the literature suggest that zeolitic materials exhibit
significant intrinsic flexibility as a consequence of the spring-like behavior of Si–O and Al–O …

Correct modeling of framework flexibility plays a major role in obtaining accurate results
when performing atomistic simulations of guest molecule diffusion within ZIF crystal …

Diffusion coefficient is one the most effective factors in mass transfer calculation, which plays
an important role in study at the molecular scale. In this study, Material Studio software was …