Materials Science Program Seminar

THE MORK FAMILY DEPARTMENT OF CHEMICAL ENGINEERING AND MATERIALS SCIENCE PRESENTS A SEMINAR
BYProfessor Adri van Duin Materials and Process Simulation Center, Beckman Institute
Caltech, Pasadena, CAA transferable computational method for atomistic-scale dynamical simulations of chemical reactionsAbstractCoupling the structures, compositions, and properties at the atomistic level to predictions of macroscopic properties and processes provides an enormous technical challenge for computational chemistry, physics, materials science, and engineering. This lecture will provide an overview of the applications and background of the ReaxFF reactive force field, which provides a method for incorporating chemical reactions in atomistic simulations. ReaxFF is a bond-order dependent force field method that includes a geometry-dependent polarizable charge distribution, allowing reactive, atomistic scale dynamic simulations at a computational expense magnitudes lower than quantum mechanical (QM) simulations. While initially developed for first-row elements, over the last years we found the method to be highly transferable, allowing us to develop ReaxFF descriptions for covalent, metallic, ionic and mixed systems all across the periodic system.Ongoing projects involving ReaxFF include:- Reactions on Ni/Pt/Ru anodes and cathodes in fuel cells
- Hydrogen and oxygen transfer through fuel cell electrolytes
- Carbon deposition and nanotube growth catalyzed by transition metals
- Hydrogen storage in magnesium and magnesium fluorides
- Stress-induced cracking in silicon and aluminium oxides
- Temperature and chemistry-induced failure of silicon polymers
- Nitramine and peroxide-based high-energy material sensitivity
- Energy release of nitramine/metal/metal oxide composite materials
- Enzyme catalysis
- Iron melting at the temperatures and pressures of the Earth's core
- Dielectric breakdown in silicon-based semiconductors
-This lecture will address the highlights from this research and will discuss the concepts behind ReaxFF and its relation to other computational simulation methods, including its implementation in a multiscale simulation environment (CMDF) that allows coupling of different length- and time scales.

Location: Vivian Hall of Engineering (VHE) - 217

Audiences: Everyone Is Invited

Contact: Petra Pearce