Practical Applications of Computational Chemistry and Molecular Simulation II | AIChE

Other Sites & Tools

Technical Groups

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.

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
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

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

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

More Conference Links