2020 Virtual AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation I

Chair

Phillip R. Westmoreland, North Carolina State University

Co-Chairs

Joseph Golab, Illinois Mathematics and Science Academy

Presentations

08:00 AM

(433a) High-Throughput Screening of Small-Molecule Libraries in Search of New Antibiotics
Shikha Nangia, Yinghui Dai

08:15 AM

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

08:30 AM

(433c) Quantum-Based Modeling of Radiation Damage in Siloxane Polymers
Matthew Kroonblawd, Nir Goldman, Amitesh Maiti, James Lewicki

08:45 AM

(433d) Understanding V2+/V3+ Complexation and Reaction on Glassy Carbon in Acidic Electrolytes from First Principles
Jacob Florian, Harsh Agarwal, Nirala Singh, Bryan Goldsmith

09:00 AM

(433e) A Molecular Model for Reactive Fouling in Steam-Cracker Separation Trains
Michael Forsuelo, William Green, Hao-Wei Pang, Duminda Ranasinghe

09:15 AM

(433f) Theoretical Studies on Poisoning of Ni Catalyst in Methane Steam Reforming
Sai Sharath Yadavalli, Michail Stamatakis, Glenn Jones

09:30 AM

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

09:45 AM

(433h) A DFT Study for the Mechanistic Understanding of Passive NOx Adsorption on Pd/H-BEA Under Dry Condition
Surya Pratap Solanki, Lars Grabow, Michael Harold

10:00 AM

(433i) Deposition and Structure of MoO3 Clusters on Anatase TiO2(101)
Gregory Collinge, Nassar Doudin, Pradeep Gurunathan, Roger Rousseau, Vassiliki-Alexandra Glezakou, Zdenek Dohnálek