This article presents a comprehensive review of numerical methods and models for interface
resolving simulations of multiphase flows in microfluidics and micro process engineering …

In recent years, there has been a large effort in the materials science community to employ
materials informatics to accelerate materials discovery or to develop new understanding of …

For a number of years, we have been exploring the underpinnings of algorithms for
simulating molecular dynamics from a mathematics perspective, ie as outsiders. We have …

We present the GPU version of DeePMD-kit, which, upon training a deep neural network
model using ab initio data, can drive extremely large-scale molecular dynamics (MD) …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

Grain size has a profound effect on the mechanical response of metals. Molecular dynamics
continues to expand its range from a handful of atoms to grain sizes up to 50 nm, albeit …

This article reviews the field of molecular simulations of thermoset polymers. This class of
polymers is of interest in applications ranging from structural components for aerospace to …

Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …

A new macOS software package, iRASPA, for visualisation and editing of materials is
presented. iRASPA is a document-based app that manages multiple documents with each …

Emphasising essential methods and universal principles, this textbook provides everything
students need to understand the basics of simulating materials behaviour. All the key topics …