2020 Virtual AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation I

Chair

Westmoreland, P. R., North Carolina State University

Co-Chairs

Golab, J., Illinois Mathematics and Science Academy

Presentations

08:00 AM

(433a) High-Throughput Screening of Small-Molecule Libraries in Search of New Antibiotics
Nangia, S., Dai, Y.

08:15 AM

(433b) Binding Free Energy Calculation on Human Beta Defensin Type 1 (hBD-1) and Type 3 (hBD-3) on Bacterial Membrane
Zhang, L., Yeasmin, R.

08:30 AM

(433c) Quantum-Based Modeling of Radiation Damage in Siloxane Polymers
Kroonblawd, M., Goldman, N., Maiti, A., Lewicki, J.

08:45 AM

(433d) Understanding V2+/V3+ Complexation and Reaction on Glassy Carbon in Acidic Electrolytes from First Principles
Florian, J., Agarwal, H., Singh, N., Goldsmith, B.

09:00 AM

(433e) A Molecular Model for Reactive Fouling in Steam-Cracker Separation Trains
Forsuelo, M., Green, W., Pang, H. W., Ranasinghe, D.

09:15 AM

(433f) Theoretical Studies on Poisoning of Ni Catalyst in Methane Steam Reforming
Yadavalli, S. S., Stamatakis, M., Jones, G.

09:30 AM

(433g) Surface Acidity Characterization of Metal-Doped Amorphous Silicates Via Py-FTIR and 15n NMR Simulations
Caricato, M., Jystad, A. M.

09:45 AM

(433h) A DFT Study for the Mechanistic Understanding of Passive NOx Adsorption on Pd/H-BEA Under Dry Condition
Solanki, S. P., Grabow, L., Harold, M.

10:00 AM

(433i) Deposition and Structure of MoO3 Clusters on Anatase TiO2(101)
Collinge, G., Doudin, N., Gurunathan, P., Rousseau, R., Glezakou, V. A., Dohnálek, Z.