Mesoscopic Simulations of Nitromethane

22 Sep 2011 | Online Presentations

We present recent developments on the dissipative particle model that allow simulating the physico-chemical behavior of a molecular material at the mesoscale level. Several ingredients have been …

http://nanohub.org/resources/12037

Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction

12 Oct 2010 | Online Presentations | Contributor(s): Ashlie Martini

This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic …

http://nanohub.org/resources/9856

Atomistic Simulations of Reliability

06 Jul 2010 | Teaching Materials | Contributor(s): Dragica Vasileska

Discrete impurity effects in terms of their statistical variations in number and position in the inversion and depletion region of a MOSFET, as the gate length is aggressively scaled, have recently …

http://nanohub.org/resources/9253

Illinois PHYS 466, Lecture 6: Scalar Properties and Static Correlations

03 Mar 2009 | Online Presentations | Contributor(s): David M. Ceperley

Scalar Properties, Static Correlations and Order Parameters What do we get out of a simulation? Static properties: pressure, specific heat, etc. Density Pair correlations in real space and …

http://nanohub.org/resources/6411

Illinois PHYS 466, Lecture 7: Dynamical Correlations & Transport Coefficients

02 Mar 2009 | Online Presentations | Contributor(s): David M. Ceperley

Dynamical correlations and transport coefficients Dynamics is why we do molecular dynamics! Perturbation theory Linear-response theory Diffusion constants, velocity-velocity auto correlation …

http://nanohub.org/resources/6409

Illinois MatSE485/Phys466/CSE485 - Atomic-Scale Simulation

27 Jan 2009 | Courses | Contributor(s): David M. Ceperley

THE OBJECTIVE is to learn and apply fundamental techniques used in (primarily classical) simulations in order to help understand and predict properties of microscopic systems in materials science, …

http://nanohub.org/resources/6164

Illinois PHYS 466, Lecture 1: Introduction

28 Jan 2009 | Online Presentations | Contributor(s): David M. Ceperley

Introduction to Simulation Content: Why do simulations? Moore's law Two Simulation Modes Dirac, 1929 Challenges of Simulation: Physical and mathematical underpinnings …

http://nanohub.org/resources/6182