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MSE 498 Lesson 10: MD
17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson
This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
MSE 498 Lesson 11: MD
MSE 498 Lesson 12: MD
MSE 498 Lesson 13: MD
MSE 498 Lesson 14: MD
MSE 498 Lesson 15: MD
IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties
28 May 2014 | Online Presentations | Contributor(s): Paul N. Patrone
In this talk, I discuss ongoing research whose goal is to determine, via Bayesian inference, an ensemble of inputs that represents a class of commercially important amine-cured epoxies. We...
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...
[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I
06 Feb 2013 | Online Presentations | Contributor(s): David M. Ceperley
Professor Ceperley received his BS in physics from the University of Michigan in 1971 and his Ph.D. in physics from Cornell University in 1976. After one year at the University of Paris and a...
[Illinois] Beckman Graduate Seminar: Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations
18 Dec 2012 | Online Presentations | Contributor(s): Hang Yu
Interplay between cellular membranes and their peripheral proteins drives many processes in eukaryotic cells. Proteins of the Bin/Amphiphysin/Rvs (BAR) domain family, in particular, play a role in...
[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin
Title: Advances in first-principles computational materials science
Subtitle: Things we can calculate now, that we couldn't when I was in grad school.
The capability to rationally design new...
[Illinois] Molecular Dynamics Software (NAMD)
09 Jul 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid
[Illinois] Molecular Dynamics
19 Jun 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid
MD Simulations of Gas Flows in Nano-Channels and Interface Thermal Resistance Between Simple Liquids and Solids
31 May 2012 | Online Presentations | Contributor(s): Ali Beskok
This talk focuses on our group’s recent research on molecular dynamics simulations of gas flows in nano-scale confined geometries, and interface thermal resistance between simple liquids and...
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.
It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and...
Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
This lecture introduces the concept of molecular dynamics
(MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011 | Online Presentations | Contributor(s): Adri van Duin
This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...
OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells
31 Jan 2011 | Online Presentations | Contributor(s): Oleg Prezhdo
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...
ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan
Guest lecturer: Alejandro Strachan.
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...