3.00 Credits
This course focuses on the atomistic modeling technique of molecular dynamics simulations. Computational material science and fundamentals about the atomistic structure and material properties are covered; theories behind the molecular dynamics simulation are introduced, including theories, algorithms, empirical potentials, and thermostats; and specific research topics are discussed in detail which adopt molecular dynamics simulation to analyze the material properties of the system, such as Young?s modulus, strength, fracture and failure, thermal properties, dislocations, grain boundaries, etc. Students gain hands-on experience with the Palmetto HPC cluster, using an open-source molecular dynamics solver, LAMMPS, to run simulations, applying open-source codes/software such as VMD/OVITO to visualize simulation trajectories, and using MATLAB to write programs to post-process the simulation results. Special topics on atomistic modeling, such as density functional theory calculations, coarse-grained molecular dynamics simulations, and accelerated molecular dynamics methods, are selectively introduced. This course significantly extends the student?s knowledge in computational mechanics/materials and introduces them to new skills in atomistic modeling. The hands-on experience and interactions with the instructor prepare students to conduct research in this field. Students are expected to have computer programming skills and experience and to be familiar with MATLAB, C, or C++ before enrolling in this course.