We show that arbitrary phase space vector fields can be used to generate phase functions whose ensemble averages give the thermodynamic temperature. We describe conditions for the validity of these functions in periodic boundary systems and the Molecular Dynamics (MD) ensemble, and test them with a short-ranged potential MD simulation. 05.20.-y 05.20.Gd Typeset using REVTEX 1

Studies of atomistic mechanisms, energetics and dynamics of surface and interfacial processes using computer-based molecular dynamics simulations employing realistic interaction potentials, open new avenues in investigations of basic and technological problems. Recent results of such studies are discussed for. surface processing via laser irradiation, superheating, melting, and annealing; stabi...

Molecular Simulation Publication details, including instructions for authors and subscription information: http://www.informaworld.com/smpp/title~content=t713644482 Effects of mutations on the C-terminus of protegrin-1: a molecular dynamics simulation study A. A. Langham a; Y. N. Kaznessis b a Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN, US...

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.

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...

The hydrate/methane gas interface is studied by molecular dynamics simulations. Below the hydrate melting temperature a thin liquid film forms with an associated surface charge density and electrostatic potential. The thickness of the thin liquid film, the charge density, and electrostatic potential at the hydrate/gas interface are established at different subcooling temperatures for the first ...