题 目：第一性原理多尺度多范例方法及其在催化剂、燃料电池、电池和陶瓷中的应用
First-Principles Multiscale Multiparadigm Methods with Applications to Materials for Catalysts, Fuel Cells, Batteries, and Ceramics
报告人：威廉姆·A· 戈达德·三世 William A. Goddard III
加州理工学院，美国国家科学院院士/美国科学艺术研究院院士，化学、材料科学和应用物理学部的Charles 和 Mary Ferkel教授，材料过程模拟中心（MSC）主任
时 间：2014年11月5日（周三）上午10:00
地 点：材料楼210会议室
【摘要】
Advances in theoretical chemistry, computational chemistry, materials science, physics, and supercomputers are making it practical to consider first principles (de novo) predictions of important systems and processes in the Materials, Chemical, and Biological Sciences. Our approach is to build a hierarchy of models each based on the results of more fundamental methods but coarsened to make practical the consideration of much larger length and time scales. Connecting this multi-paradigm multi-scale hierarchy back to quantum mechanics enables the application of first principles to the coarse levels essential for practical simulations of complex systems.
We will highlight some recent advances in methodology such as:
• The ReaxFF reactive force field for predicting of reactive processes in large (millions of atoms) complex systems
• The Two Phase Thermodynamics (2PT) method for fast accurate calculations of entropy from molecular dynamics of large (50,000 atom) systems
• Accurate band gaps from density functional theory
• PBE-ulg quantum mechanics methods for accurate intermolecular interactions
Then we will illustrate with recent applications to improved materials for applications to Energy, Environment, Nanotechnology, Water, and Catalysis selected from:
• Fuel cell electrocatalysts: oxygen reduction reaction, oxygen evolution reaction
• Photovoltaics (CIGS/CdS and dye synthesized systems)
• The CO2 reduction reaction by organometallic catalysts and heterogeneous catalysts
• The hydrogen evolution reaction on MoS2 catalysts
• Mechanism for shear failure in boron based ceramics (B4C, B6O, B12P2, B11CSi2), search for ductility