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

Westmoreland, P. R., North Carolina State University

Co-Chair

Moore, J., 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

12:45 PM

(704b) Toward Better Solar Cells: First Principles Understanding of the Water Instability of Hybrid Perovskites

01:00 PM

(704c) Simulation of the Surface Tension of a Nematic Liquid Crystal in Contact with a Planar Solid

01:15 PM

(704d) Multi-Scale Simulation of Ionic Polyimide Composite Membranes Based on Structural and Electrostatic Maps

01:30 PM

(704e) Computational Design of Physical Solvents for Gas Separation

01:45 PM

(704f) First-Principles Computational Study of the Adsorption Mechanism for CH3I(g) Removal

02:00 PM

(704g) Binding Mechanism of Titania Binding Peptide (TBP) on Titania from MD Simulations

02:15 PM

(704h) Rapid Prediction of Adsorption in Hyper-Crosslinked Polymers: Expanding the Chemical Space for Adsorption and Separation

02:30 PM

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

02:45 PM

(704j) Molecular Dynamic Simulation of Protein Devices: Pegylated Proteins and Protein Microarrays