The microscopic spatial kinetic Monte Carlo (KMC) method has been employed extensively
in materials modeling. In this review paper, we focus on different traditional and multiscale …

Abstract Since 1994, Kinetic Monte Carlo (kMC) has been applied to the study of Li-ion
batteries and has demonstrated to be a remarkable simulation tool to properly describe the …

Steam methane reforming (SMR) is the most widely used process in industry for the
production of hydrogen, which is considered as the future generation energy carrier. Having …

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

We present a novel computational algorithm called the accelerated superbasin kinetic
Monte Carlo (AS-KMC) method that enables a more efficient study of rare-event dynamics …

A novel algorithm is presented that achieves temporal acceleration during kinetic Monte
Carlo (KMC) simulations of surface catalytic processes. This algorithm allows for the direct …

In this work, a continuous crystallization process with a fines trap is modeled in an effort to
produce tetragonal hen-egg-white (HEW) lysozyme crystals with a desired shape …

The dawn of the new millennium saw a trend towards the dedicated use of microfluidic
devices for process intensification in biotechnology. As the last decade went by, it became …

Dislocation climb is an important high temperature process in metals plasticity, responsible
for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of …

In this work, the modeling and control of a batch crystallization process used to produce
tetragonal hen egg white lysozyme crystals are studied. Two processes are considered …