Poster Session: Computational Molecular Science and Engineering Forum

Monday, October 17, 2011: 6:00 PM
Exhibit Hall B (Minneapolis Convention Center)

Description:
Posters in the broad area of computational molecular science and engineering are welcome. Note that nominees for the CoMSEF Graduate Student Award are required to present a poster in this session.


Sponsor:
Computational Molecular Science and Engineering Forum


Chair:
David Sholl
Email: david.sholl@chbe.gatech.edu

Co-Chair:
Kristen Fichthorn
Email: fichthorn@psu.edu




(190aa) Polymorph Selection During the Crystallization of Iron Under the Conditions of Earth's Inner Core
John Persson, Jason M. Hicks, Caroline Desgranges and Jerome Delhommelle














(190ao) Phase Equilibria of Polyaromatic Hydrocarbons by Hybrid Monte Carlo Wang-Landau Simulations
Jason M. Hicks, Andrew Magness, Caroline Desgranges and Jerome Delhommelle







(190d) Accurate Prediction of the n-Hexane/Water and 1-Octanol/Water Partition Coefficients of Complex Chemicals Using Molecular Simulation
Ioannis G. Economou, Nuno M. Garrido, Antˇnio J. Queimada, Miguel Jorge and Eugenia A. Macedo




(190g) Development of N-Functionalized Imidazoles for Industrial Gas Capture
Jerrad A. Thomas, Zhongtao Zhang, Matthew S. Shannon, Jason E. Bara and C. Heath Turner



(190i) Influence of Pore Geometry On the Structural and Dynamic Properties of Confined Ionic Liquids
Joshua D. Monk, Ramesh Singh, Harsha Dissanayake, Garrett Dupre, Minhtrang Do and Francisco R. Hung




(190l) Molecular Modeling of the Ionic Liquid [EMIM+][TFMSI-] Inside a Slit Nanoporous Electrode
Nav Nidhi Rajput, Joshua D. Monk, Ramesh Singh and Francisco R. Hung


(190m) OpenTox: In Silico Toxicity Prediction for Chemical Safety
David Gallagher, Sunil Chawla and Barry Hardy



(190o) Computation Design of Ionic Liquids for Thermal Energy Storage
Amirhossein Mehrkesh and Arunprakash T. Karunanithi





(190s) A Coarse-Grained Model for Polyethylene Glycol (PEG) Polymer
Qifei Wang, David J Keffer and Donald M. Nicholson


(190t) Effective Potential Between Nanoparticles In Suspension
Gary S. Grest, Qifei Wang, Pieter in 'T. Veld and David J. Keffer





(190w) Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics
Beat Buesser, Arto J. Gr÷hn and Sotiris E. Pratsinis



(190z) Molecular Simulation of the Nucleation and Growth of Pd-Ni Nanoparticles
Serges E. Tatsinkou, Caroline Desgranges and Jerome Delhommelle