报告题目(1)：Computer Modelling of Inorganic Materials
报告人：Prof. C.R.A. Catlow,
报告时间：5-15, 9:30-11:30
报告地点：工物馆324东会议室
C.R.A. Catlow教授简介：
Catlow 教授是英国皇家学会会员（Fellow of the Royal Society），UCL大学(University College London)化学系系主任，并在Davy faraday research laboratoy主持工作。长期从事固体材料的计算机模拟研究,利用力场及量子力学技术揭示复杂无机材料的结构、性质及反应特征，涉及的体系主要有多孔分子筛和金属化合物等。至今已出版多部学术著作，并在Nature, JACS, Physical Review B, Journal of Physical Chemistry B 等杂志发表700多篇学术论文。在1992年和1998获英国皇家化学会奖。代表性著作和论文：
1.Modelling of Structure and Reactivity in Zeolites, 1992
2.Computer Modelling in Inorganic Crystallography,1997
3.Computational Materials Science, 2003.
4.De novo design of structure-directing agents for the synthesis of microporous solids, Nature, 1996, 382, 604.
5.Simulation of the embryonic stage of ZnS formation from aqueous solution, JACS, 2005, 127(8), 2580.
6.Simulating dehydration: a novel hybrid molecular dynamics method, Molecular simulation, 2004,30(5), 323.
报告题目(2)：(a) Simulations of hydration, dissolution and nucleation processes of silicate materials in water environment.
报告人：杜智美博士
时间：5-15, 14:30-4:30
地点：工物馆324东会议室
杜智美博士简介：
UCL大学研究人员,从事无机材料的计算机模拟工作, 利用分子模拟方法研究材料的结构及界面特征，包括稳定性、吸附、水化、溶解及反应特性等。代表性论文：
1．A computer modelling study of the uptake, structure and distribution of carbonate defects in hydroxy-apatite, Biomaterials, 2006, 27 (9): 2150.
2. The size effect of alkali ions on structural variations in layered silicate materials, Journal of Materials Chemistry, 2005,15 (38): 4167-4178.
3．A computational study of the structures and stabilities effect of Li-K solid solutions on of layered silicate materials - an application of the use of Condor pools in molecular simulation, Molecular Simulation, 2005, 31 (5): 339.
4．A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces, Surface Science, 2004 , 554 (2-3): 193.
--
FROM 166.111.35.*