First-Principles Simulations II

Conference

AIChE Annual Meeting

Year

2008

Proceeding

2008 Annual Meeting

Group

Computational Molecular Science and Engineering Forum

Type

Oral

Room

Room 106-B

Location

Pennsylvania Convention Center

Time

Thursday, November 20, 2008 - 12:30pm to 3:00pm

Chair(s)

Gelb, L. D., Washington University in St. Louis

Co-chair(s)

Pratt, L. R., Tulane University

We invite papers concerning all types of first-principles simulations in bulk-phase or surface systems. These might include (but are not limited to) density functional theory studies of material properties, phase equilibria, and chemical reactions in solution or at interfaces.

Presentations

12:30 PM

(646a) The Influence of Nickel Catalyst Geometry on the Dissociation Barriers of H2 and CH4: Ni13 Vs. Ni(111)

12:48 PM

(646b) Using First-Principles DFT to Explore the Reactivity of Hydrated Oxide Surfaces

1:06 PM

(646c) Classical Density Functionals for Modelling Hydrogen Physisorption at 77 K

Martin B. Sweatman

1:24 PM

(646d) First-Principles Theoretical Analysis of Dopant Adsorption and Diffusion on Surfaces of II-VI Compound Semiconductor Nanocrystals

1:42 PM

(646e) The Nature of Proton Conduction in a Polymer Electrolyte Membrane, Nafion

2:00 PM

(646f) Elemental Mercury Adsorption Study on Gehlenite (Ca2Al2SiO7)

Bo Gyeong Kim

2:18 PM

(646g) Understanding the Silver Nanoparticle Growth Via First Principle Methods

Giannis Mpourmpakis

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Pricing

Individuals

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Non-Members	$225.00