Practical Applications of Computational Chemistry and Molecular Simulation for Solvents and Inorganic Materials | AIChE

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Practical Applications of Computational Chemistry and Molecular Simulation for Solvents and Inorganic Materials

Chair(s)

Browning, A., Schrodinger, Inc.
Agrawal, M., Brown University

Co-chair(s)

Arturo, S. G., The Dow Chemical Company
Mukhopadhyay, S., The Dow Chemical Company
Muhich, C., Arizona State University

Presentations

12:30 PM
(482a) Mechanochemical Degradation Pathways of Protective Oxide Surfaces: Development of an Ab-Initio Informed Multiscale Corrosion Model
1:00 PM
(482b) Molecular Insights into NMR Relaxation of Gd(III)-Based Contrast Agents for MRI Applications
1:20 PM
(482c) Interface Force-Field (IFF) Parameterization of Ti3C2TX Mxenes
1:40 PM
(482d) Molecular Characterization of High Ionic Conductivity in Fluoroether Lithium Metal Battery Electrolytes
2:00 PM
(482e) Ab Initio Study on the Reaction Kinetics of Ethylene Glycol Decomposition on Pt (111) and Pt3sc (111).
2:20 PM
(482f) Oxidation Rate and Leaching of Flame-Made Nanosilver By Reactive Molecular Dynamics
2:40 PM
(482g) Molecular Dynamic Insights on the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine Based Deep Eutectic Solvents

Topics 

Chemical Engineering Practice

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AIChE Explorer Members $225.00
Non-Members $225.00

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