2006 AIChE Annual Meeting

Session: Computational Modeling of Surfaces and Surface Phenomena

This session will focus on the use of computational chemistry to model surface phenomena.

Chair

Gyeong S. Hwang, The University of Texas at Austin

Co-Chair

Aravind Asthagiri, University of Florida

Presentations

12:30 PM

(383a) Chiral Adsorption on Cu Surfaces

David S. Sholl, Rees B. Rankin, Bhawna Bhatia, Joanna James

12:55 PM

(383b) Development of the Oxygen Reduction Reaction Mechanism on Pt(111) Using Dft

Matthew P. Hyman, James Medlin

01:15 PM

(383c) The Growth of Thin Metal Films on Polar Metal Oxides Surfaces: Insights from First-Principles Calculations

Aravind Asthagiri

01:35 PM

(383d) Strong Repulsive Forces between Protein and Phosphocholine Self-Assembled Monolayers - a Molecular Simulation Study

Yi He, Jason C. Hower, Jie Zheng, Shengfu Chen, Shaoyi Jiang

01:55 PM

(383e) Effects of the Combined Action of Electric Fields and Mechanical Stresses on the Morphological Stability of Solid Surfaces

Vivek Tomar, M. Rauf Gungor, Dimitrios Maroudas

02:15 PM

(383f) Ab Initio Phase Diagrams for Water Adsorbed on Monoclinic Hfo2

Atashi Mukhopadhyay, Javier Sanz, Charles B. Musgrave

02:40 PM

(383g) Molecular Simulation Study of Nanoscale Friction between Phosphocholine Self-Assembled Monolayer Surfaces Immersed in Ionic Solution

Yi He, Shengfu Chen, Shaoyi Jiang