Practical Applications of Computational Chemistry and Molecular Simulation II

Chair(s):
Westmoreland, P. R., North Carolina State University
Co-chair(s):
Moore, J., The Dow Chemical Company

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

Papers:
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
1:00 PM
(704c) Simulation of the Surface Tension of a Nematic Liquid Crystal in Contact with a Planar Solid
1:15 PM
(704d) Multi-Scale Simulation of Ionic Polyimide Composite Membranes Based on Structural and Electrostatic Maps
1:30 PM
(704e) Computational Design of Physical Solvents for Gas Separation
1:45 PM
(704f) First-Principles Computational Study of the Adsorption Mechanism for CH3I(g) Removal
2:00 PM
(704g) Binding Mechanism of Titania Binding Peptide (TBP) on Titania from MD Simulations
2:15 PM
(704h) Rapid Prediction of Adsorption in Hyper-Crosslinked Polymers: Expanding the Chemical Space for Adsorption and Separation
2:30 PM
(704i) Effects of Topology and Pore Size of Metal-Organic Frameworks on Their Adsorption and Transport Properties: Insights from Molecular Simulations
2:45 PM
(704j) Molecular Dynamic Simulation of Protein Devices: Pegylated Proteins and Protein Microarrays
Topics: 
Materials
Separations
Adsorption

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Pricing

Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00