First-Principles Simulations of Condensed Phases | AIChE

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First-Principles Simulations of Condensed Phases

Chair(s)

Gelb, L., University of Texas at Dallas

Co-chair(s)

Thomson, K. T., Purdue 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

3:30 PM
(472a) First Principle Simulations Of Reactions In Organic Solvents
3:51 PM
(472b) Prediction of Thermodynamics and Surface Reactions of Complex Metal Hydrides
4:12 PM
(472c) Thermodynamics From First Principles: Phase Diagramm And Thermodynamic Properties Of Oxygen Adsorbed On Ni(111)
4:33 PM
(472d) Quantum Dots On Al(110): New Lattice Models For Thin-Film Growth Based On First Principles
4:54 PM
(472e) Structure, Interconversion And Reactivity Of Point-Like Surface Defects On Amorphous Silica
5:15 PM
(472f) Using First-Principles Calculations and Cluster Expansions to Model Hydrogen Diffusion in Metal Alloys
5:36 PM
(472g) First-Principles Theoretical Analysis Of Carbon Nanostructures And New Carbon Allotropes

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Pricing

Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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