Industrial Applications of Computational Chemistry and Molecular Simulation II

Chair(s):
Golab, J. T., INEOS Technologies
Co-chair(s):
Sanborn, M., INEOS Nitriles

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.

Papers:
3:15 PM
Introductory Remarks
3:20 PM
(153a) Industrial Multiscale Modeling: Methods and Applications
3:40 PM
(153b) Rational Prediction of Flash Points Based On COSMO-RS
4:00 PM
(153c) A Quantum Structure Property Relationship Based Approach for Computing Critical Properties, Heat of Vaporization and Gas-Phase Transport Parameters of Pure Components
4:20 PM
(153d) Estimation of the H-Abstraction Reaction by a Cl Radical From Theory and Experiment: A Critical Reaction Step in Thermal Chlorination of Hydrocarbon
4:40 PM
(153e) Effect of Solvent On Polymer Chain Length and Chain-Transfer Reactions in Self-Initiated High-Temperature Polymerization of Methyl Acrylate
5:00 PM
(153f) The Role of Multifunctional Kinetics During Early-Stage Silicon Hydride Pyrolysis: Reactivity of Si2H2 Isomers with SiH4 and Si2H6
5:20 PM
(153g) Building Models of Liquid Phase Kinetics and Separation: Hydrocarbon Autoxidation
5:40 PM
Concluding Remarks
Topics: 
Thermodynamics
Physical Properties

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00