
MSE 498 Lesson 2: bash
17 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., ThermoCalc), finite...

MSE 498 Lesson 3: bash
17 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., ThermoCalc), finite...

[Illinois] CNST 2012: Nanostructured Silicon Optical Materials as Multifunctional Cell Culture Substrates
02 Jun 2013   Contributor(s):: Kris Killian
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Multiscale Manufacturing of Fractal Structures
28 Mar 2013   Contributor(s):: Charalabos (Haris) Doumanidis
This lecture overviews the philosophy and background of the presenter’s research group in thermomechanical materials processing and manufacturing process modeling and control by scanned distributedparameter, dynamic adaptive techniques. It also elaborates on his current investigations in random...

Exascale Codesign for Materials in Extreme Environments: Heterogeneous Algorithms for Heterogeneous Architectures
30 May 2012   Contributor(s):: Timothy C. Germann
Computational materials scientists have been among the earliest and heaviest users of leadershipclass supercomputers. The codes and algorithms which have been developed span a wide range of physical scales and have been useful not only for gaining scientific insight, but also as testbeds for...

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 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 NoseHoover thermostat (FS 6.1.2) NoseHoover 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
03 Mar 2009   Contributor(s):: David M. Ceperley
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 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 Linearresponse theory Diffusion constants, velocityvelocity 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 electronicstructure problem BornOppenheimer (1927) Approximation Semiempirical potentials AtomAtom...

Illinois ECE 598EP Lecture 3.1  Hot Chips: Electrons and Phonons
17 Feb 2009   Contributor(s):: Eric Pop, Omar N Sobh
Electrons and Phonons

Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
11 Feb 2009   Contributor(s):: Klaus Schulten
Computational MicroscopeAllatom molecular dynamics simulations have become increasingly popular as a toolto investigate protein function and dynamics. However, researchers are usuallyconcerned about the short time scales covered by simulations, the apparentimpossibility to model large and...

Illinois PHYS 466, Lecture 4: Molecular Dynamics
05 Feb 2009   Contributor(s):: David M. Ceperley
Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading assignment: Frenkel and Smit Chapter 4 Content: Characteristics of simulations The Verlet Algorithm Higher Order Methods? Quote from Berendsen Longterm stability of Verlet...

Illinois ECE 598EP Lecture 1  Hot Chips: Atoms to Heat Sinks
29 Jan 2009   Contributor(s):: Eric Pop
IntroductionContent: The Big Picture Another CPU without a Heat Sink Thermal Management Methods Impact on People and Environment Packaging cost IBM S/390 refrigeration and processor packaging Intel Itanium and Pentium 4packaging Graphics Cards Under/Overclocking Environment A More Detailed Look...

Illinois PHYS 466, Lecture 3: Basics of Statistical Mechanics
31 Jan 2009   Contributor(s):: David M. Ceperley
Basics of Statistical Mechanics Review of ensembles Microcanonical, canonical, MaxwellBoltzmann Constant pressure, temperature, volume,… Thermodynamic limit Ergodicity (see online notes also) Reading assignment: Frenkel and Smit pgs. 122.Content: The Fundamentals according to Newton “Molecular...

Illinois MatSE 280 Introduction to Engineering Materials, Lecture 9: Mechanical Failures
09 Jan 2009   Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Mechanical Failure: temperature, stress, cyclic and loading effectISSUES TO ADDRESS... How do cracks that lead to failure form? How is fracture resistance quantified? How do the fracture resistances of the different material classes compare? How do we estimate the stress to fracture? How do...