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Lecture 8: Static Properties
05 Jan 2010 | | Contributor(s):: Ashlie Martini
Topics:Thermodynamic propertiesEntropic propertiesStatic structure
Illinois ME 498 Introduction of Nano Science and Technology, Lecture 18: Enabling tools for Characterization of Nanoscale Materials
17 Nov 2009 | | Contributor(s):: Nick Fang, Omar N Sobh
Enabling tools for nanoscale materialsTopics: Vapor - Liquid - Solid Nanowire Growth Anodizing Alumina as Template Sensing with Nanowires Imagning with Energy Beams Scanning electron Microscopy (SEM) Electron Sources Field Emission Principle Limitations of the Beam Size Liquid Metal Ion Source...
Band Structure Lab Demonstration: Bulk Strain
12 Jun 2009 | | Contributor(s):: Gerhard Klimeck
This video shows an electronic structure calculation of bulk Si using Band Structure Lab. Several powerful features of this tool are demonstrated.
ABINIT: First-Time User Guide
09 Jun 2009 | | Contributor(s):: Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...
Nanotribology, Nanomechanics and Materials Characterization Studies
08 Jun 2009 | | Contributor(s):: Bharat Bhushan
Fundamental nanotribological studies provide insight to molecular origins of interfacial phenomena including adhesion, friction, wear and lubrication. Friction and wear of lightly loaded micro/nano components are highly dependent on the surface interactions (few atomic layers). Nanotribological...
Illinois CEE 595 - Structural Engineering Seminar Series Lecture 1
07 Jun 2009 | | Contributor(s):: Paramita Mondal
This is the first lecture from the Fall 2008 Structural Engineering Seminar Series (CEE 595). The presenter is Assistant Professor Paramita Mondal. In this lecture, she discusses her work in the testing of concrete on the nano-scale. The overall goal of this work is to quantify the relationships...
NCN Nanomaterials: Tutorials
02 Jun 2009 |
NCN Nanomaterials: Research Seminars
NCN Nanomaterials: Simulation Tools for Education
NCN Nanomaterials: Simulation Tools for Research
Illinois PHYS 466, Lecture 13: Brownian Dynamics
08 Apr 2009 | | Contributor(s):: David M. Ceperley
Brownian DynamicsLet’s explore the connection between Brownian motion and Metropolis Monte Carlo. Why? Connection with smart MC Introduce the idea of kinetic Monte Carlo Get rid of solvent degrees of freedom and have much longer time steps.Content: Local Markov process General Form of Evolution...
Illinois PHYS 466, Lecture 12: Random Walks
30 Mar 2009 | | Contributor(s):: David M. Ceperley
Random WalksToday we will discuss Markov chains (random walks), detailed balance and transition rules. These methods were introduced by Metropolis et al. in 1953 who applied it to a hard sphere liquid. It is one of the most powerful and used algorithmsContent: Equation of State Calculations by...
Illinois PHYS 466, Lecture 11: Importance Sampling
20 Mar 2009 | | Contributor(s):: David M. Ceperley
Importance samplingToday We will talk about the third option: Importance sampling and correlated samplingContent: Importance Sampling Finding Optimal p*(x) for Sampling Example of importance sampling What are allowed values of a? What does infinite variance look like? General Approach to...
Illinois PHYS 466, Lecture 10: Sampling
20 Mar 2009 | | Contributor(s):: David M. Ceperley, Omar N Sobh
Fundamentals of Monte CarloWhat is Monte Carlo? Named at Los Alamos in 1940’s after the casino. Any method which uses (pseudo)random numbers> as an essential part of the algorithm. Stochastic - not deterministic! A method for doing highly dimensional integrals by sampling the integrand. Often a...
Illinois PHYS 466, Lecture 8: Temperature and Pressure Controls
03 Mar 2009 | | Contributor(s):: David M. Ceperley
Temperature and Pressure ControlsContent: Constant Temperature MD Quench method Brownian dynamics/Anderson thermostat Nose-Hoover thermostat (FS 6.1.2) Nose-Hoover thermodynamics Effect of thermostat Comparison of Thermostats Constant pressure or constant volume Constant Pressure (FS 6.2)...
Illinois PHYS 466, Lecture 6: Scalar Properties and Static Correlations
Scalar Properties, Static Correlations and Order ParametersWhat do we get out of a simulation? Static properties: pressure, specific heat, etc. Density Pair correlations in real space and Fourier space Order parameters and broken symmetry: How to tell a liquid from a solid Dynamical properties...
Illinois ECE 598EP Lecture 3.3 - Hot Chips: Electrons and Phonons
02 Mar 2009 | | Contributor(s):: Eric Pop
Electrons and PhononsTopics: Energy Stored in These Vibrations The Einstein Model Einstein Low-T and High-T Behavior The Debye Model Peter Debye (1884-1966) Website Reminder The Debye Integral Debye Low-T and High-T BehaviorThese notes were breezed and uploaded by Omar Sobh
Illinois PHYS 466, Lecture 7: Dynamical Correlations & Transport Coefficients
02 Mar 2009 | | Contributor(s):: David M. Ceperley
Dynamical correlations and transport coefficientsDynamics is why we do molecular dynamics! Perturbation theory Linear-response theory Diffusion constants, velocity-velocity auto correlation fct. Transport coefficients Diffusion: Particle flux Viscosity: Stress tensor Heat transport: energy...
Illinois PHYS 466, Lecture 5: Interatomic Potentials
18 Feb 2009 | | Contributor(s):: David M. Ceperley
Interatomic Potentials Before we can start a simulation, we need the model! Interaction between atoms and molecules is determined by quantum mechanics But we don’t know V(R)!Content: The electronic-structure problem Born-Oppenheimer (1927) Approximation Semi-empirical potentials Atom-Atom...
Illinois ECE 598EP Lecture 3.2 - Hot Chips: Electrons and Phonons
18 Feb 2009 | | Contributor(s):: Eric Pop, Omar N Sobh
Electrons and Phonons