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

Molecular dynamics (MD) simulation is a rigorous theoretical tool that when used efficiently
could provide reliable answers to questions pertaining to the structure-function relationship …

The methodology development and applications of ReaxFF molecular dynamics (ReaxFF
MD) in unraveling the complex reactions and kinetics for pyrolysis and oxidation of organic …

Abstract A reactive Molecular Dynamics (MD) study of n-dodecane combustion at high
temperatures under externally applied electrostatic fields is performed to investigate their …

The development of a reaction model is often a time-consuming process, especially if
unknown reactions have to be found and quantified. To alleviate the reaction modeling …

Molecular dynamics (MD) simulations are performed to investigate the thermal and mass
accommodation coefficients (TAC and MAC, respectively) for the combination of iron (-oxide) …

Diffusion describes the stochastic motion of particles and is often a key factor in determining
the functionality of materials. Modeling diffusion of atoms can be very challenging for …

The phenomenon of spontaneous combustion during the release of high-pressure H 2 is
critical to the safe storage and transportation. Besides physical methods to suppress self …

Automatic potential energy surface (PES) exploration is important to a better understanding
of reaction mechanisms. Existing automatic PES map** tools usually rely on predefined …

An automated scheme for obtaining chemical kinetic models from scratch using reactive
molecular dynamics and quantum chemistry simulations is presented. This methodology …