I&ECTuesday, 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 AMIntroductory Remarks
8:35 AMUsing molecular simulations to accelerate development of gas separation membranes
David Sholl, Haibin Chen
9:05 AMDFT simulations of lean NOx catalysis
Ye Xu, William F. Schneider, Rachel B. Getman
9:35 AMNear-surface alloys for improved catalysis
Anand U. Nilekar, Rahul Nabar, Ye Xu, Radoslav R. Adzic, Manos Mavrikakis
10:05 AMIntermission
10:20 AMLiAl-substitution into the MgH2 structure will substantially lower the energy barrier and reaction enthalpy during the hydrogen storage processes
Jian-jie Liang
10:40 AMSegregation in alloy surfaces under reactive environments
John R Kitchin
11:10 AMDesign of natural gas hydrate inhibitors from a mechanistic understanding
Brian Anderson, Gian Paolo Borghi, Jefferson W. Tester, Bernhardt Trout

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

Symposium Grid -- Division of Industrial & Engineering Chemistry -- Session Listing

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006