COURSEWORK MATERIAL

ME 8253: COMPUTATIONAL NANOMECHANICS

READINGS

General

N.J. Giordano and H. Nakanishi, Computational Physics, 2nd ed. Pearson/Prentice Hall, 2006.

A.N. Cleland, Fundations of Nanomechanics, Springer Verlag, 2003.

Carbon Nanotubes

R. Saito, Physical Properties of Carbon Nanotubes, Imperial College Press, 1998.

Molecular Dynamics

F. Ercolessi, Molecular Dynamics Primer link

Monte Carlo

D. Frenkel and B. Smit, Understanding Molecular Simulations, Academic Press, 1996.

Symplectic Integration Algorithms

D. Frenkel and B. Smit, Understanding Molecular Simulations, Academic Press, 1996.

J. Candy and W. Rozmus, A Symplectic Integration Algorithm for Separable Hamiltonian Functions, J. Comp. Phys. 92, 230-256 (1991).

E. Forest and R.D. Ruth, Fouth-order Symplectic Integration, Physica D 43, 105-117 (1990).

R.I. McLachlan and P. Atela, The Accuracy of Symplectic Integrators, Nonlinearity 5, 541-562 (1992).

CODE

Molecular Dynamics Code based on a Lennard--Jones classical potential. Written in Fortran 90. In this code MD simulations are started from a cold start. Download

Link to a Molecular Dynamics Code based on a Lennard--Jones classical potential. Written in Fortran 90. Temperature control is implemented. Link

MOLECULE VIEWER

Jmol: User Guide

FINAL PROJECTS

Spring 06

Folding of Proteins -- Monte Carlo Approach. --Slides----Report--

The Fermi-Pasta-Ulam Problem -- Molecular Dynamics. --Slides----Report--

Equilibrium Shapes of H-terminated Silicon -- Molecular Dynamics. --Slides----Report--

Modeling van der Waals Forces in Graphite -- Molecular Dynamics. --Slides----Paper--

The Radial Temperature Distribution of a Constricted Oxigen Arc in Plasma Arc Cutting -- Continuum Approach. --Slides----Report--

Simulation of a Melting Transition -- Molecular Dynamics. --Slides--

Study of a Melting Transition -- Monte Carlo Approach. --Slides--


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