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...

Intense laser fields, comparable in magnitude with the Coulomb field within atoms and molecules, can be generated by focussing high-energy and ultrashort laser pulses. When exposed to such a strongly perturbing field, molecules exhibit various exotic features that cannot be observed in weak laser fields. We are seeking a deeper understanding of the behavior of molecules in intense laser fields,...

We propose a new method using coarse-graining and molecular dynamics to calculate structural and mechanical properties for sodium silicate glasses at different scales. Using this method we were able to describe the mechanical behavior of the material, this way a new constitutive model was developed which could be used in continuum calculations.