Trends in Computational Nanomechanics

Dr. Traian Dumitrica received a doctorate in physics from Texas A&M University in 2000. Since then he has worked at Rice University, Freie Universitaet Berlin, and Universitaet Kassel. He joined the University of Minnesota faculty in 2005. His research focuses in understanding the mechanical properties of materials using atomistic computational methods. System of interest include carbon nanotubes, silicon nanoparticles, and coherent phonons in semiconductors.

• Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme.- Multiscale Molecular Dynamics and the Reverse Mapping Problem.- Transition Path Sampling Studies of Solid-Solid Transformations in Nanocrystals under Pressure.- Nonequilibrium Molecular Dynamics and Multiscale Modeling of Heat Conduction in Solids.- A Multiscale Methodology to Approach Nanoscale Thermal Transport.- Multiscale Modeling of Contact-Induced Plasticity in Nanocrystalline Metals.- Silicon Nanowires: From Empirical to First Principles Modeling.- Multiscale Modeling of Surface Effects on the Mechanical Behavior and Properties of Nanowires.- Predicting the Atomic Configuration of 1- and 2-Dimensional Nanostructures via Global Optimization Methods.- Atomic-Scale Simulations of the Mechanical Behavior of Carbon Nanotube Systems.- Stick-Spiral Model for Studying Mechanical Properties of Carbon Nanotubes.- Potentials for van der Waals Interaction in Nano-Scale Computation.- Electrical Conduction in Carbon Nanotubes under Mechanical Deformations.- Multiscale Modeling of Carbon Nanotubes.- Quasicontinuum Simulations of Deformations of Carbon Nanotubes.- Electronic Properties and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes.- Multiscale Modeling of Biological Protein Materials – Deformation and Failure.- Computational Molecular Biomechanics: A Hierarchical Multiscale Framework With Applications to Gating of Mechanosensitive Channels of Large Conductance.- Out of Many, One: Modeling Schemes for Biopolymer and Biofibril Networks.