2019 AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation II

This session highlights the practical, real world applications of molecular modeling and simulation using the diverse set of modern computational chemistry tools.

Chair

Phillip R. Westmoreland, North Carolina State University

Co-Chair

Jonathan Moore, The Dow Chemical Company

Presentations

12:30 PM

(704a) A Deep Neural Network Model for MD-Level Packing Density Predictions and Its Application in the Study of 1.5 Million Organic Molecules
Johannes Hachmann

12:45 PM

(704b) Toward Better Solar Cells: First Principles Understanding of the Water Instability of Hybrid Perovskites
Arvin Kakekhani, Andrew Rappe

01:00 PM

(704c) Simulation of the Surface Tension of a Nematic Liquid Crystal in Contact with a Planar Solid
Paul Brumby, Rik Wensink, Andrew J. Haslam, George Jackson

01:15 PM

(704d) Multi-Scale Simulation of Ionic Polyimide Composite Membranes Based on Structural and Electrostatic Maps
C. Heath Turner, Jason Bara, Henry Atkinson

01:30 PM

(704e) Computational Design of Physical Solvents for Gas Separation
Wei Shi, Jeffery Culp, Robert L. Thompson, Surya Tiwari, Kevin P. Resnik, Nicholas Siefert, Janice A. Steckel, David Hopkinson

01:45 PM

(704f) First-Principles Computational Study of the Adsorption Mechanism for CH3I(g) Removal
Hoje Chun, Byungchan Han

02:00 PM

(704g) Binding Mechanism of Titania Binding Peptide (TBP) on Titania from MD Simulations
Janani Sampath, Jim Pfaendtner

02:15 PM

(704h) Rapid Prediction of Adsorption in Hyper-Crosslinked Polymers: Expanding the Chemical Space for Adsorption and Separation
Dai Tang, Grit Kupgan, Coray Colina, David Sholl

02:30 PM

(704i) Effects of Topology and Pore Size of Metal-Organic Frameworks on Their Adsorption and Transport Properties: Insights from Molecular Simulations
Randall Snurr, Haoyuan Chen

02:45 PM

(704j) Molecular Dynamic Simulation of Protein Devices: Pegylated Proteins and Protein Microarrays
Addison K. Smith, Thomas A. Knotts, Joshua W. Wilkerson