ME8813 - Computational Nano-Engineering

Instructor: Prof. Yan Wang

Topics

Nanoscale Simulation (molecular dynamics, kinetic Monte Carlo)

Mesoscale Simulation (coarse grain molecular dynamics, dislocation dynamics, phase field)

Modeling and Visualizing Nano Structures (molecular surface, periodic surface modeling)

Heterogeneous Materials Modeling and Materials Design (structure descriptors, surfacelets)

Geometry Optimization / Relaxation

Saddle Point and Transition Path Search Algorithms

First-Principles Simulation (density functional theory)

Multiscale Simulation (QM/MD: first-principles molecular dynamics, QM/kMC: on-the-fly kinetic Monte Carlo, MD/FEA: quasi-continuum, coarse-grained MD)

Uncertainty Quantification for ICME

Example Projects

Ab-initio calculations of elastic properties for the a- & ß-phases of pure Thorium metal (by Jacob Startt)	Matlab implementation of Nudged Elastic Band method for minimum energy path in magnetoelastic systems (by Marshall Schaeffer)
Using Quasicontinuum Method to characterize shockwave initiation and propagation through aluminum (by Brian Ferri)	Improvement of the SPPARKS framework to incorporate on-lattice-off-lattice coupling and on-the-fly methods (by Richard Hoffman)
Potential Optimization Package - A LAMMPS package for interatomic potential parameterization (by Drew Rohskopf)	Calculation of thermal conductivity for semiconductor materials via molecular dynamics (by Nicholas Hines)
Uncertainty Quantification in Molecular Dynamics (by Anh Tran)	Simulation of laser sintering effect on nanoparticles by controlled Kinetic Monte Carlo (by Ji-Hyeon Song)
Implementation of Interactive Kinetic Monte Carlo Simulation for Quantum Dot Growth (by Erwan Guenier)	Molecular dynamics simulation of tungsten surface deformation by helium bubbles (by Daniel Vizoso)
Construction of continuum interface separation constitutive laws based on Molecular Dynamics simulations of interfacial fracture (by Ushasi Roy)	Dislocation Dynamics Analysis of Dislocation-Precipitate Interactions at Elevated Temperatures in Aluminum (by Amirreza Keyhani)
Coarse Grain Molecular Dynamics Study and Characterization of Mechanical Properties for Sintered Polycaprolactone Nanoparticles (by Jesse Sestito)	Phase Field - Thermal Lattice Boltzmann Method to simulate rapid solidification of Ti-6Al-4V alloy (by Dehao Liu)
Quantifying the Polymer Structure Universe for Materials Design (by Michael Kempner)	Multi-Physics Finite Element Method to simulate turbulent in melt pool of additive manufacturing (by Yanglong Lu)