PHYSICS 101

Computational Materials Science

SPRING 2009

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Robin Selinger, Professor, Chemical Physics, Kent State University

Email: mailto:robin@lci.kent.edu Office phone: 330 672-1582

Class meeting time/location: TBA, please check with Lynn Fagan in LCI main office

Office hours: after class, or by appointment

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I. Random walks and diffusion: online resources

1. "Stochastic Problems in Physics and Astronomy" by S. Chandrasekhar, Rev. Mod. Phys. 15, 1–89 (1943)

Online link: http://prola.aps.org/abstract/RMP/v15/i1/p1_1 (accessible for free from on campus.)

Click "PDF" to view full text. You may print it or save the PDF to disk.

2. Eric W. Weisstein. "Random Walk--1-Dimensional." From MathWorld--A Wolfram Web Resource. http://mathworld.wolfram.com/RandomWalk1-Dimensional.html

3. Wikipedia: http://en.wikipedia.org/wiki/Random_walk Has a nice list of applications.

Program exercise 1: Random walks

Program exercise 2: MORE Random walks

See this terrific Java applet for self-avoiding walks: http://polymer.bu.edu/java/java/saw/saw.html

Read the accompanying text to learn about Nobel Laureate Paul Flory's insight into the connection between random walks and polymer configurations.

II. Monte Carlo Methods: online resources

1. Introduction to Monte Carlo methods, by Daan Frenkel

Online link: http://www.fz-juelich.de/nic-series/volume23/frenkel.pdf

2. Monte Carlo Simulation for Statistical Physics, lecture notes by Paul Coddington

Online link: http://www.cs.adelaide.edu.au/~paulc/teaching/montecarlo/p_montecarlo.html

Link to the Matforge website: http://www.matforge.org/compmatsci

Program exercise 2B: Ising Model in 1-d

Program exercise 3: Ising Model in 2-d

Program exercise 4: Analyzing Ising Model simulation data

Program exercise 5: cos(2*theta) model in 2-d (on-lattice Monte Carlo with continuous degrees of freedom)

to model a nematic liquid crystal confined in a hybrid cell

Use size 100 (width) x 60 (height) with periodic bc's on right/left sides.

Deng-Ke Yang's lecture notes on simulating nematic textures using tensor representation

Program exercise 6: Hard-sphere liquid in 2-d (off-lattice Monte Carlo)

III. Molecular Dynamics: online resources

1. Thesis by David Lai Gwai Cheung , University of Durham, "Structures and Properties of Liquid Crystals and Related Molecules from Computer Simulation," Online link: http://cmt.dur.ac.uk/sjc/thesis_dlc/thesis.html

Please read especially sections on computer simulation methods at http://cmt.dur.ac.uk/sjc/thesis_dlc/node39.html

and the pages on molecular dynamics methods.

2. Thermostat Algorithms for Molecular Dynamics Simulations

by Philippe H. Hünenberger, Adv. Polym. Sci. (2005) 173:105–149

http://www.igc.ethz.ch/phil/pdf/05.6.pdf

3. In-depth background about the Langevin Equation and the Fluctuation-Dissipation Theorem

R Kubo 1966 Rep. Prog. Phys. 29 255-284

http://ej.iop.org/links/q86/7pQodpddp0v8gVP8fsosDA/rpv29i1p255.pdf

4. A shorter introduction to the Langevin Equation and the Fluctuation-Dissipation Theorem

http://cb.tnw.utwente.nl/PolymeerDictaat/node29.html

Program exercise 8: Lennard-Jones liquid in 2-d (Molecular dynamics, finite temperature)