Oxygen transport in tetragonal Pr2NiO4+d has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+d is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a–b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement...

Self-consistent tight binding molecular dynamics studies of TiO2 anatase and rutile nanoclusters in dissociable water are reported. It is found that the structure of the particle expands as a result of interaction between the particle’s surface and water. Water molecules dissociate at the nanoparticle surface during simulation. ! 2007 Elsevier B.V. All rights reserved.

We examine the molecular dynamics of crystal growth in the presence of surface melting and surface impurities, and from this propose a detailed microscopic model for the growth of ice from the vapor phase. Our model naturally accounts for many aspects of the experimental data that are otherwise difficult to explain, and it suggests a variety of measurements that can provide further confirmation...

This is simply an outline; the abstract will go here Keywords-thermal decomposition; HEHN; reactive molecular dynamics; hybrid parallelism;

Detonation processes probed with atomistic details have remained elusive due to highly complex reactions in heterogeneous shock structures. Here, we provide atomistic details of the initial reaction pathways during shock-induced decomposition of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) crystal using large reactive molecular dynamics simulations based on reactive force fields. Simulation resu...

Shear viscosity of n-decane was computed using the molecular stress transient time correlation function (TTCF) formalism for the wide range of shear rates from 1.7 10 s 1 to 2.13 10 s . In earlier work calculations were presented for the shear viscosity of n-decane using the atomic stress formalism of the TTCF method (G. Pan and C. McCabe, J. Chem. Phys. 125(19), 4527 (2006)) in which we were a...