ApL736
| ApL736 | |
|---|---|
| Multiscale Modeling of Crystalline Materials | |
| Credits | 4 |
| Structure | 3-0-2 |
| Pre-requisites | EC 75 |
| Overlaps | |
ApL736 : Multiscale Modeling of Crystalline Materials
[edit]Review of continuum mechanics, material symmetry, thermodynamics and constitutive relations, symmetry in crystals, empirical and semi-empirical models of inter-atomic potential, molecular statics and dynamics, finite temperature effects in molecular systems, probabilistic behavior of material characteristics at macro scale, multiscale methods - Cauchy-Born rule and Quasi-continuum method, Mechanics of helical nanostructures (e.g., carbon nanotubes, DNA, polymers), Bending and twisting of nanotubes and nanorods. Computer Lab contents: Programming molecular statics and molecular dynamics, molecular statics via conjugate gradient minimization and Newton-Raphson method, Monte Carlo simulation, Implementation of Cauchy-Born rule and Quasi-continuum method, Exposure to LAMMPS and AMBER.