Session: Molecular Simulation and Modeling of Complex Molecules II (2012 Annual Meeting)

Description:

We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Sponsor:

Thermodynamics and Transport Properties

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

Ateeque Malani
Postdoctoral Associate
Massachusetts Institute of Technology
Department of Chemical Engineering
77 Massachusetts Ave
Cambridge, MA 02139
Phone Number: 617-253-6484
Email: malani@mit.edu

Co-Chair:

Neeraj Rai
Postdoctoral Research Associate
University of Notre Dame
Chemical & Biomolecular Engineering
182 Fitzpatrick Hall
Notre Dame, IN 46556
Phone Number: 574-631-3955
Email: nrai@nd.edu

Papers:

710a

Understanding the Mechanisms of Cellulose Dissolution in Ionic Liquids
Brooks D. Rabideau, RWTH Aachen University; Animesh Agarwal, RWTH Aachen University; Ahmed E. Ismail, RWTH Aachen University

710b

Modeling Biomolecular Structure and Excitation Energy Transfer in Photosynthetic Pigment-Protein Complexes
William P. Bricker, Washington University in St. Louis; Linda N. Holyoke, Saint Louis University; Cynthia S. Lo, Washington University in St. Louis

710c

Polyelectrolyte Interactions At a Conducting Interface: A Simulation Study
Maria Sammalkorpi, Aalto University; Paul Van Tassel, Yale University

710d

Molecular Dynamics Simulations of Thermoresponsive Poly (N-isopropylacrylamide) and Its Copolymer
Hongbo Du, University of Arkansas; S. Ranil Wickramasinghe, University of Arkansas; Xianghong Qian, University of Arkansas

710e

Molecular Simulation of Hydration of Zwitterion
Qing Shao, University of Washington; Shaoyi Jiang, University of Washington

710f

Structure of Rigid Hard-Ring Fluid
Mariam Nouri, Rice University; Marc Robert, Rice University

710g

Effects of Asphalt Compositions On Nanoscale Properties by Molecular Simulation
Mohammad Masoori, University of Rhode Island; Michael L. Greenfield, University of Rhode Island

710h

Toward a Molecular Model of SiC Nanoporous Membrane: Application of Reactive Molecular Dynamics Simulation to the Study of the Pyrolysis of Hpcs Polymeric Precursor
Saber Naserifar, University of Southern California; Lianchi Liu, Shanghai Jiao Tong University; Theodore T. Tsotsis, University of Southern California; Muhammad Sahimi, University of Southern California; William A. Goddard III, California Institute of Technology

See more of this Group/Topical: Engineering Sciences and Fundamentals

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