2017 Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation

Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Chair

Joseph T. Golab, Environmental Standards, Inc

Co-Chairs

Phillip R. Westmoreland, North Carolina State University

Presentations

03:15 PM

(428a) Top Ten Mistakes Applying Computational Chemistry in Industry
Brian K. Peterson

03:45 PM

(428b) Atomic-Level Insights into Chemical Additives Used for Silicon-Containing Film Removal during Integrated Circuit Manufacturing
Andrew J. Adamczyk, Wen Dar Liu, Yi Chia Lee

04:00 PM

(428c) Thiohypoiodous Acid (HSI) Formation and Its Role As an Intermediate in H2 Production
Phalgun Lolur, Ryan J. Gillis, William Green

04:15 PM

(428d) Computational Design of Thermodynamically Stable Metal Nanoparticles
Giannis Mpourmpakis

04:30 PM

(428e) Understanding the Geometrical and Electronic Properties of Imidazolium-Based Ionic Liquids in the Presence of Amino Acid Substituted Metal Porphyrins
Atiya Banerjee, Jindal K. Shah

04:45 PM

(428f) Towards the Prediction of the Liquid Phase Oxidation of Aromatics – an Experimental and Modeling Study for Toluene Autoxidation
Mickaël Matrat, Detlev C. Mielczarek, Arij Ben Amara, Perrine Wund, Yvan Bouyou, Laurie Starck

05:00 PM

(428g) Multiscale Molecular Dynamics Simulations of Asphaltenes in Crude Oils Based on the SAFT-? Mie Force Field
Jason Law, María Guadalupe Jiménez-Serratos, Erich A. Müller

05:15 PM

(428h) Evaluating the Consistency and Accuracy of COSMO-RS Based Free Energy Predictions
Jens Reinisch, Andreas Klamt

05:30 PM

(428i) Atomistic Simulation Studies of the Substitution Effect in Amine-Cured Epoxy Thermosets
David Rigby