Steady-State Statistical SputteringModel for Extracting Depth Profiles from Molecular Dynamics Simulations of Dynamic SIMS Robert J. Paruch, Zbigniew Postawa, Andreas Wucher, and Barbara J. Garrison* Smoluchowski Institute of Physics, Jagiellonian University, Ulica Reymonta 4, 30-059 Krak ow, Poland Faculty of Physics, University of Duisburg-Essen, 47048 Duisburg, Germany Department of Chemistr...

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...

Ju Li,1,4,* Sanket Sarkar,2 William T. Cox,2,4 Thomas J. Lenosky,1 Erik Bitzek,1,3 and Yunzhi Wang2,4,† 1Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA 2Department of Materials Science and Engineering, The Ohio State University, Columbus, Ohio 43210, USA 3Department Werkstoffwissenschaften, Universität Erlangen-Nürnberg, D-9105...

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...

A model glass is studied by classical molecular dynamics and the Vorono cells are determined at various times and temperatures. All their characteristics of physical interest are studied as a function of temperature. In particular, as temperature increases in the glass phase, the fraction of 4 and 6 edged faces (encircling disclination defect lines) increases at the cost of 5-edged faces. At th...

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...