Practical Applications of Computational Chemistry and Molecular Simulation | AIChE

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Practical Applications of Computational Chemistry and Molecular Simulation

Chair(s)

Co-chair(s)

Mukhopadhyay, S., The Dow Chemical Company
Muhich, C., Arizona State University
Agrawal, M., Brown University

Presentations

12:30 PM
(508a) Machine Learning Enabled Development of Accurate Force Fields for Hydrofluorocarbons
12:48 PM
(508b) Quantitative in silico Prediction of the Rate of Protodeboronation By a Mechanistic Density Functional Theory-Aided Algorithm
1:06 PM
(508c) Assessment of Thermodynamic Models Using Brown’s Characteristic Curves
1:24 PM
(508d) An Application of Complex Modeling in Biology: Studying Mechanochemical Dependence of Intracellular Entry Efficiency
1:42 PM
Break
2:00 PM
(508f) Theoretical Assessment of PET Pyrolysis Via Reactive Molecular Dynamic Simulation and Kinetic Modeling
2:18 PM
(508g) Efficient Simulation of Complex Fluid Phase Diagrams within Self-Consistent Field Theory Using Bayesian Optimization
2:36 PM
(508h) Investigating the Effect of Topology on the Shape Memory Properties of Thermoset Shape Memory Polymers Using Coarse-Grained Molecular Dynamics Simulations

Topics 

Computational Molecular Engineering
Materials
Fundamentals (Chemical Engineering Theory)

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Individuals

AIChE Pro Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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