The traditional view of the surface diffusion of metal atoms on metal surfaces was that atoms
carry on a random walk between nearest-neighbor surface sites. Through field ion …

For infrequent-event systems, transition state theory (TST) is a powerful approach for
overcoming the time scale limitations of the molecular dynamics (MD) simulation method …

For the first time, this book unites the theory, experimental techniques and computational
tools used to describe the diffusion of atoms, molecules and nanoparticles across metal …

This handbook brings together, under a single cover, all aspects of the chemistry, physics,
and engineering of surfaces and interfaces of materials currently studied in academic and …

We use ab initio static relaxation methods and semiempirical molecular-dynamics
simulations to investigate the energetics and dynamics of the diffusion of adatoms, dimers …

We have used molecular simulations to examine the diffusion of Ne, Ar, Kr, Xe, CH4, CF4,
CCl4, SF6, SnCl4, and SnBr4 in the molecular sieve AlPO4-5, both as single species and as …

We consider a process of random walks with arbitrary residence time distribution. We show
that in many cases this process may not be described by the classical (Fick) parabolic …

There has been much recent interest in using transition-state theory (TST) to extend the time
and length scales accessible to molecular-level simulations of adsorbate transport in …

The rate of diffusion of a Cu adatom on the Cu (100) surface is calculated using
thermodynamic integration within the transition state theory. The results are found to be in …

Traditional models of single-file diffusion in zeolites assume that adsorbate diffusion
mechanisms at high and dilute pore loadings are identical. Atomistic models of single file …