2013 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods II

Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Chair

Francisco R. Hung, Louisiana State University

Co-Chairs

Vanessa Ortiz, Columbia University
Michael R. Shirts, University of Virginia
Erik Santiso, NC State University
Shaji Chempath, Los Alamos National Lab

Presentations

12:30 PM

(329a) Contact-Value Self-Consistency in Density Functional Theory Calculations
Jian Jiang, Dapeng Cao, Jianzhong Wu

12:48 PM

(329b) From Virtual Catalysis to Practical Applications: Understanding and Designing Catalysts in Silico
Michail Stamatakis

01:24 PM

(329d) From Structure to Thermodynamics With Local Molecular Field Theory
Richard C. Remsing, John D. Weeks

01:42 PM

(329e) Multilevel Summation for Dispersion: A Linear-Time Algorithm for 1/R6 Potentials
Daniel Tameling, Paul Springer, Paolo Bientinesi, Ahmed E. Ismail

02:00 PM

(329f) A Linear Basis Function Approach to Efficient Molecular Transformation Free Energy Calculations
Levi N. Naden, Michael R. Shirts

02:18 PM

(329g) Study of Phase Transitions By 2-D Density of States Simulation
Lili Gai, Christopher R. Iacovella, Peter Cummings, Clare McCabe

02:36 PM

(329h) A Hybrid Fluctuating Hydrodynamics and Molecular Dynamics (Hybrid FHD/MD) Simulation Methods
Jhih-Wei Chu, Nikolaos Voulgarakis