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 …

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

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

Electronic structure calculations have emerged as a key contributor in modern
heterogeneous catalysis research, though their application in chemical reaction engineering …

We present a first-principles based multiscale modeling approach to heterogeneous
catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface …

Multiscale modelling is a new emerging field in process systems engineering. Although the
idea of linking events occurring across time and length scales is not new, the numerical …

In this paper a hierarchical multiscale simulation framework is outlined and experimental
data injection into this framework is discussed. Specifically, we discuss multiscale model …

Multiscale modeling for emergent behavior, complexity, and combinatorial explosion (Journal
Article) | OSTI.GOV skip to main content Sign In Create Account Show search Show menu …

Systems biology modeling of signal transduction pathways traditionally employs ordinary
differential equations, deterministic models based on the assumptions of spatial …

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 …