
Illinois MATSE 280 Introduction to Engineering Materials, Lecture 4 : Polymer Structures
04 Oct 2008   Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Issues to Address...What are the basic Classification? Monomers and chemical groups? Nomenclature? Polymerization methods? Molecular Weight and Degree of Polymerization? Molecular Structures? Crystallinity? Microstructural features?

Illinois MATSE 280 Introduction to Engineering Materials, Lecture 5  Part 1 : Imperfections in Solids
14 Nov 2008   Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Imperfections in Solids ISSUES TO ADDRESS... What types of defects arise in solids? Describe them Can the number and type of defects be varied and controlled? How do defects affect material properties? Are defects undesirableGiven masses or atomic weights of two or more elements in an alloy,...

Illinois MATSE 280 Introduction to Engineering Materials, Lecture 5  Part 2 : Line Defects, Dislocations and their Scale
14 Nov 2008   Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Imperfections in Solids (Continue)Content: Line Defects: Dislocations and their Scale Line Defects: Dislocations Incremental Slip and Bond Breaking Edge Dislocations Exiting Crystal Form Steps Dislocations: Screw, Edge and Mixed (in handout) Formation of Steps from Screw and Edge Dislocations...

Illinois MATSE 280 Introduction to Engineering Materials, Lecture 6: Diffusion in Solids
19 Nov 2008   Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Diffusion in SolidsISSUES TO ADDRESS... How does diffusion occur? How can the rate of diffusion be predicted forsome simple cases? How does diffusion depend on structure and temperatureContent Diffusion Steady and NonSteady State Simple Diffusion Interdiffusion Selfdiffusion...

Illinois MatSE 280 Introduction to Engineering Materials, Lecture 7: Mechanical Properties
15 Dec 2008   Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Mechanical PropertiesWhy Mechanical Properties? Need to design materials that will withstand applied load and inservice uses for ... Space exploration, Bridges for autos and people, skyscrapers, MEMS devices, Space elevator?Content: Stress and strain Elastic and Plastic Deformation of Metals...

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...

Illinois MATSE 280: Introduction to Engineering Materials
18 Aug 2008   Contributor(s):: Duane Douglas Johnson
This course introduces you to the materials science and engineering of metals, ceramics, polymers, and electronic materials. Topics include: bonding, crystallography, imperfections, phase diagrams, properties and processing of materials. Case studies are used when appropriate to exemplify the...

Illinois MatSE485/Phys466/CSE485  AtomicScale Simulation
27 Jan 2009   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, physics, chemistry, and biology. THE EMPHASIS will be on connections between the simulation results...

Illinois PHYS 466, Lecture 10: Sampling
19 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 11: Importance Sampling
13 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 12: Random Walks
27 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 13: Brownian Dynamics
07 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 1: Introduction
28 Jan 2009   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 Complexity Estimation of Computer Time and Size Challenges of Simulation: Multiscale computational materials research Short...

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 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 PHYS 466, Lecture 5: Interatomic Potentials
17 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 PHYS 466, Lecture 6: Scalar Properties and Static Correlations
27 Feb 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
27 Feb 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 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)...

Indiana: A State that Works  An Overview of PublicPrivate Partnerships related to Nanoelectronics, Materials, Energy Storage, and Manufacturing
20 Jul 2015   Contributor(s):: Ian Steff