2012 AIChE Annual Meeting

Session: Computational Molecular Science and Engineering Forum Plenary Session

Chair

Clare McCabe, Vanderbilt University

Co-Chair

Kristen Fichthorn, Pennsylvania State University

Presentations

12:30 PM

(479a) Engineering Entropy and Order in Nanomaterials Via Molecular Simulation

01:10 PM

(479b) Nanoparticles in Liquid Crystals, and Liquid Crystals in Nanoparticles

01:30 PM

(479c) Linking Thermodynamics and Dynamics in Fluids: Re-Emergence of Excess Entropy Scalings for Transport Properties

01:50 PM

(479d) Uncovering the Role of Water in Biomolecular Interactions
Amish J. Patel, Patrick Varilly, Sumanth Jamadagni, David Chandler

02:10 PM

(479e) Simple Tests for Whether Simulation Data Is Consistent with the Desired Thermodynamic Ensemble

02:30 PM

(479f) Computational Spectroscopy of Protein Structure
Serdal Kirmizialtin, Isaac C. Sanchez