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Industrial Applications of Computational Chemistry and Molecular Simulation II


Description:
Papers are solicited that illustrate new applications of computational chemistry and molecular simulation to industrial problems. Papers exploring novel applications of well established software as well as more exploratory algorithmic development are welcomed. Simulations of chemical reactions, equilibria, and transport would be appropriate for this session, as would the molecular aspects of materials modeling. Thus, this session is expected to encompass a diverse range of application areas.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01a)


Chair:
Joseph T. Golab
Molecular Modeling & Simulation Scientist
INEOS Technologies
150 W Warrenville Rd
Naperville, IL 60563
Phone Number: 630-420-5063
Email: joseph.golab@innovene.com

Co-Chair:
Martin Sanborn
Modeling and Simulation Engineer
INEOS Nitriles
3030 Warrenville Rd, Suite 650
Lisle, IL 60532
Phone Number: 630-420-5559
Email: Martin.Sanborn@innovene.com


Papers:
Introductory Remarks
153a
Industrial Multiscale Modeling: Methods and Applications
Simon C. McGrother, Culgi Inc.; Shyamal Nath, Culgi Inc.; Johannes G. E. M. Fraaije, Culgi BV
153b
Rational Prediction of Flash Points Based On COSMO-RS
Andreas Klamt, COSMOlogic GmbH&CoKG
153c
A Quantum Structure Property Relationship Based Approach for Computing Critical Properties, Heat of Vaporization and Gas-Phase Transport Parameters of Pure Components
Istvan Lengyel, The Dow Chemical Company
153d
Estimation of the H-Abstraction Reaction by a Cl Radical From Theory and Experiment: A Critical Reaction Step in Thermal Chlorination of Hydrocarbon
Debashis Chakraborty, The Dow Chemical Company; Max Tirtowidjojo, The Dow Chemical Company
153e
Effect of Solvent On Polymer Chain Length and Chain-Transfer Reactions in Self-Initiated High-Temperature Polymerization of Methyl Acrylate
Sriraj Srinivasan, University of Pennsylvania; Nazanin Moghaddam, Drexel University; Masoud Soroush, Drexel University; Michael C. Grady, DuPont; Andrew M. Rappe, University of Pennsylvania
153f
The Role of Multifunctional Kinetics During Early-Stage Silicon Hydride Pyrolysis: Reactivity of Si2H2 Isomers with SiH4 and Si2H6
Andrew J. Adamczyk, Northwestern University; Linda Broadbelt, Northwestern University
153g
Building Models of Liquid Phase Kinetics and Separation: Hydrocarbon Autoxidation
Richard H. West, Massachusetts Institute of Technology; Amrit Jalan, Massachusetts Institute of Technology; William H. Green, Massachusetts Institute of Technology
Concluding Remarks
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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