Multiscale simulation is an emerging scientific field that spans many disciplines, including
physics, chemistry, mathematics, statistics, chemical engineering, mechanical engineering …

Carbon nanotubes show exceptional physical properties that render them promising
candidates as building blocks for nanostructured materials. Many ambitious applications …

The diffusive transport of molecules through nanoporous membranes is determined by both
intracrystalline diffusion and mass transport resistances associated with entering and …

A technique, termed net-event kinetic Monte Carlo (NE-KMC), is presented for overcoming
large disparities in time scale that may render conventional KMC inefficient or intractable …

A density functional theory of diffusion is developed for lattice fluids with molecular flux as a
functional of the density distribution. The formalism coincides exactly with the generalized …

Microchemical systems are a new generation of miniature chemical systems that carry out
chemical reactions and separations in precisely fabricated three dimensional microreactor …

On-lattice kinetic Monte Carlo (KMC) simulations have extensively been applied to
numerous systems. However, their applicability is severely limited to relatively short time and …

We have used atomically detailed methods to examine the surface resistances associated
with single-component permeation of CH4, CF4, and C2H6 through single crystal silicalite …

An overview of mesoscopic models suitable for studying fluid-surface interactions is given.
These models may be continuum or discrete and stochastic or deterministic. A spatially …

In this paper, we study the problem of modeling multicomponent concentration profiles in a
membrane-based microreactor. Using basic constitutive laws of mass balance, we derive a …