I&ECMonday, 11 September 2006

1:30 PM-5:00 PM 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
1:30 PMIntroductory Remarks
1:35 PMFirst principles investigation of the role of germanium as a driving force in the formation of zeolites containing double four membered rings
Preeti Kamakoti, Barckholtz Timothy
2:05 PMAtomic modeling of adhesion, adhesive transfer and friction at aluminum/carbon interfaces
Yue Qi
2:35 PMPore network simulation of limestone during its calcination
Chunbo Wang
2:55 PMIntermission
3:10 PMToward the elucidation and design of methanol electrooxidation catalysts from first principles
Christopher D. Taylor, Michael Janik, Matthew Neurock
3:40 PMRelative thermodynamic stability of polymorphs computed from first principles
Max Petersen
4:10 PMA computational approach to the joining of dissimilar alloys for high temperature heat exchangers
Paul E. King, Rick D. Wilson, Jarrod Hatem, Omer N. Dogan
4:40 PMEnergetics of small molecule and water complexation in hydrophobic molecular containers immobilized on surfaces
Justin M. Notestein, Enrique Iglesia, Alexander Katz

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

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