Lecture 4
时间:2012-09-19 点击:

[September 10, 2012]
Structure, vibrational spectroscopy, and cage occupancy of hydrogen clusters in hydrogen clathrate hydrate
Speaker: Jianwei Wang
Date: Monday, September 10, 2012
Time: 4:00-4:30pm
Location: Room 419, Science Teaching Building
Host: Ruqiang Zou


Knowledge of a material is essential to the understanding of its behavior and functionality. The macroscopic properties involve the chemical reactivity that is determined by inter-atomic interactions at the molecular scale. In order to understand, predict, and control materials with desired properties, a molecular scale understanding is critical. In this regard, molecular modeling is a powerful tool and has been applied in a wide range of fields including low-temperature geochemistry, earth materials, energy materials, and nuclear materials. In this talk, applications of molecular modeling are illustrated for a hydrogen storage material, interfacial geochemistry, and crystal structure of calcium carbonate using first-principles calculations and advanced molecular dynamics simulations. The main part of the talk will be devoted on the structure, vibrational spectroscopy, and cage occupancy of hydrogen clusters in hydrogen clathrate hydrate. The result on the theoretical understanding could inspire new experiments for synthesizing hydrogen clathrate with higher hydrogen occupancy.


Dr. Jianwei Wang is a research scientist at the Department of Earth and Environmental Sciences, the University of Michigan. He obtained his B.S. from Peking University, and Ph.D. from the University of Illinois at Urbana-Champaign. His research focuses on molecular modeling of various materials including earth materials and ceramics with implications in low-temperature geochemistry, environmental sciences, hydrogen storage, and nuclear waste forms.

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