Aimed at graduate students, this book explores some of the core phenomena in non-
equilibrium statistical physics. It focuses on the development and application of theoretical …

Kinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a
rapidly growing number of publications. Broadly speaking, kMC can be applied to any …

The size limitation of ab initio calculations impedes first-principles simulations of crystal
defects at nanometer sizes. Considering clusters of self-interstitial atoms as a paradigm for …

We develop an asynchronous event-driven First-Passage Kinetic Monte Carlo (FPKMC)
algorithm for continuous time and space systems involving multiple diffusing and reacting …

Competing microstructural evolution mechanisms can exist simultaneously when duplex
stainless steels are operating for several decades in a high temperature service …

It is inevitable for the nonlinear systems to suffer from external stochastic disturbance.
Meanwhile, the components failure will bring abrupt changes in its substructures, which can …

Three coarse-grained molecular dynamics (MD) models are investigated with the aim of
develo** and analysing multi-scale methods which use MD simulations in parts of the …

Machine learning surrogate models employing atomic environment descriptors have found
wide applicability in materials science. In our previous work, this approach yielded accurate …

Biochemical reactions often occur at low copy numbers but at once in crowded and diverse
environments. Space and stochasticity therefore play an essential role in biochemical …

The function of many membrane-enclosed intracellular structures relies on release of
diffusing particles that exit through narrow pores or channels in the membrane. The rate of …