2017 Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation

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

Chair

Golab, J. T., Environmental Standards, Inc

Co-Chairs

Westmoreland, P. R., North Carolina State University

Presentations

03:15 PM

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

03:45 PM

(428b) Atomic-Level Insights into Chemical Additives Used for Silicon-Containing Film Removal during Integrated Circuit Manufacturing
Adamczyk, A. J., Liu, W. D., Lee, Y. C.

04:00 PM

(428c) Thiohypoiodous Acid (HSI) Formation and Its Role As an Intermediate in H2 Production
Lolur, P., Gillis, R. J., Green, W.

04:15 PM

(428d) Computational Design of Thermodynamically Stable Metal Nanoparticles
Mpourmpakis, G.

04:30 PM

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

04:45 PM

(428f) Towards the Prediction of the Liquid Phase Oxidation of Aromatics – an Experimental and Modeling Study for Toluene Autoxidation
Matrat, M., Mielczarek, D. C., Ben Amara, A., Wund, P., Bouyou, Y., Starck, L.

05:00 PM

(428g) Multiscale Molecular Dynamics Simulations of Asphaltenes in Crude Oils Based on the SAFT-? Mie Force Field
Law, J., Jiménez-Serratos, M. G., Müller, E. A.

05:15 PM

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

05:30 PM

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