Course Description
Computational nanomechanics has been emerging as a fundamental engineering analysis tool for designing nanodevices and for predicting intriguing phenomena at the nanoscale. The basic knowledge of computational nanomechanics, such as force fields, interatomic potentials, statistical quantities, and program coding skills. Students are encouraged to develop a molecular dynamics program by themselves, learn and utilize analytical software to solve nanomechanics problems, and investigate fundamental questions in nanoscience.
Athena Title
Computational Nanomechanics
Prerequisite
MATH 2700
Semester Course Offered
Offered every year.
Grading System
A - F (Traditional)
Course Objectives
By the end of this course, students will be able to: (1) Understand the importance of theory, modeling and simulations (TMS) in nanoscience and nanotechnology. (2) Understand intermolecular and surface forces, interatomic potentials, and techniques for computational efficiency. (3) Understand molecular simulation and Monte Carlo methods in solving nanomechanics problems. (4) Apply molecular simulation theory and community software to investigate fundamental questions in nanoscience.
Topical Outline
(1) Introduction to fundamental concepts in molecular dynamics (MD). (2) Force fields for complex molecules and transition metals. (3) Equations of motion in MD, periodical boundary, neighbor list, interatomic potentials, calculating forces, controlling temperature and pressure, and energy minimization. (4) Basic knowledge of Monte Carlo method. (5) Some concepts in statistical mechanics and analyze results from MD. (6) Using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) community code or equivalent and a project.