Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

The mechanisms underlying the influence of the surface chemistry of inorganic materials on
polymer structures and fracture behaviours near adhesive interfaces are not fully …

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …

The practical levels of density functional theory (DFT) for solids (LDA, PBE, PW91, B3LYP)
are well-known not to account adequately for the London dispersion (van der Waals …

Ammonia has gained growing attention as a carbon-free fuel. However, extensive studies
are still needed to clarify and complete reaction mechanisms for ammonia combustion over …

This review discusses new developments in shock compression science with a focus on
molecular media. Some basic features of shock and detonation waves, nonlinear excitations …

The development of improved epoxy resins can be greatly facilitated using molecular
dynamics (MD) techniques. Because molecular-level failure events can play a significant …

The carbonization mechanism in polyacrylonitrile (PAN) based carbon nanofibers is studied
using ReaxFF molecular dynamics simulations. Simulations are performed at two …

Activation energy for the decomposition of explosives is a crucial parameter of performance.
The dramatic suppression of activation energy in condensed phase decomposition of …

Ammonia (NH 3) has gained increasing recognition as a carbon-free fuel. To enhance NH 3
combustion, reactive gases, like methane (CH 4), are usually added to the combustion …