Worldwide research activity at the nanoscale is triggering the appearance of new, and
frequently surprising, materials properties in which the increasing importance of surface and …

Electrocatalysis plays an important role in the production of clean energy and pollution
control. Researchers have made great efforts to explore efficient, stable, and inexpensive …

Three parallel algorithms for classical molecular dynamics are presented. The first assigns
each processor a fixed subset of atoms; the second assigns each a fixed subset of inter …

In this book the author discusses the investigation of ion bombardment of solids by computer
simulation, with the aim of demonstrating the usefulness of this approach to the problem of …

This revised and expanded edition of one of the important textbook in statistical physics, is a
graduate level text suitable for students in physics, chemistry, and materials science. After a …

An Introduction to Computer Simulation Methods Page 1 An Introduction to Computer
Simulation Methods Harvey Gould, Jan Tobochnik, and Wolfgang Christian July 31, 2005 Page …

Computer-simulation methods are by now an established tool in many branches of science.
The motivations for computer simulations of physical systems are manifold. One of the main …

Molecular dynamics simulations and atomic force microscopy are used to investigate the
atomistic mechanisms of adhesion, contact formation, nanoindentation, separation, and …

We have performed a comparative study of six classical many-body potentials for silicon
(Pearson, Takai, Halicioglu, and Tiller; Biswas and Hamann; Stillinger and Weber; Dodson …

A new methodology in computational micromechanics, dislocation dynamics (DD), is
introduced. Dislocation dynamics is developed for examining the dynamic behavior of …