2020 Virtual AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulations II

Chair

Phillip R. Westmoreland, North Carolina State University

Co-Chairs

Joseph Golab, Illinois Mathematics and Science Academy

Presentations

08:00 AM

(496a) Determining the Structure of Organic Rosette Nanotubes Using Multi-Scale Molecular Modeling: Ring Stack Vs Helical Tube
Arthur Gonzales, Takeshi Yamazaki, Hicham Fenniri

08:15 AM

(496c) Understanding Unexpected Hydrogen-Bonding Patterns in Proteins with Wavefunction Theory
Rimsha Mehmood, Helena Qi, Heather Kulik, Vyshnavi Vennelakanti

08:30 AM

(496d) Solubility Prediction of Organic Molecules Using Atomistic Simulations
Vikram Khanna, Michael F. Doherty, Baron Peters

08:45 AM

(496e) Mechanistic Insights into the Enantiotropic Layer Slip Polymorphic Transition in Paracetamol
Richard Hong, Leslie Vogt-Maranto, Eric Chan, Alessandra Mattei, Ahmad Sheikh, Mark E. Tuckerman

09:00 AM

(496f) Molecular Dynamics Simulation Based Approach to Study Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability
Tibo Duran, Bruna Minatovicz, Hossein Mohammadiarani, Bodhisattwa Chaudhuri

09:15 AM

(496g) Optimizing the Solvent for Extreme-Strength Two-Dimensional Polymers
Obioma Uche, Poornima Padmanabhan, Emil Sandoz-Rosado, Emily Rankin, Emily Borza

09:30 AM

(496h) Understanding the Specific Conductance of NaCl Solutions in Water at Elevated Temperatures and Pressures
Patel A. Lara, Tae Jun Yoon, Matthew J. Vigil, Katie A. Maerzke, Alp T. Findikoglu, Robert P. Currier

09:45 AM

(496j) Near-Infrared-Absorbing Open-Shell Donor-?-Acceptor Metal-Free Conjugated Dyes for Dye-Sensitized Solar Cells
Md Abdus Sabuj, Neeraj Rai