Session: Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division


I&EC		Tuesday, 12 September 2006

8:30 AM-11:40 AM Moscone Center -- Room 252/254, Oral
Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division

Organizers:	Anthony Cugini David Sholl Hongmei Wen
8:30 AM		Introductory Remarks
8:35 AM	124	Using molecular simulations to accelerate development of gas separation membranes David Sholl, Haibin Chen
9:05 AM	125	DFT simulations of lean NO_x catalysis Ye Xu, William F. Schneider, Rachel B. Getman
9:35 AM	126	Near-surface alloys for improved catalysis Anand U. Nilekar, Rahul Nabar, Ye Xu, Radoslav R. Adzic, Manos Mavrikakis
10:05 AM		Intermission
10:20 AM	127	LiAl-substitution into the MgH2 structure will substantially lower the energy barrier and reaction enthalpy during the hydrogen storage processes Jian-jie Liang
10:40 AM	128	Segregation in alloy surfaces under reactive environments John R Kitchin
11:10 AM	129	Design of natural gas hydrate inhibitors from a mechanistic understanding Brian Anderson, Gian Paolo Borghi, Jefferson W. Tester, Bernhardt Trout

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