2023 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Ferguson, A., University of Chicago

Co-Chairs

Sampath, J., University of Florida
Monje-Galvan, V., The University of Chicago

Presentations

03:30 PM

(197bi) Evaluation of Polymer-Calcite Interfacial Strength through a Uniaxial Tensile Simulation Study
Hue, K. Y., Matar, O., Luckham, P. F., Muller, E., Maung Maung, M. T.
(197e) Deep Learning Architecture for Peptide Property Prediction
Garzon, D., Baum, E., Sano, K., Bilodeau, C.
(197bc) Expanding Bigsmiles for Automated Simulations and Machine Learning Representation of Polymeric Systems
Schneider, L., de Pablo, J., Walsh, D., Olsen, B.
(197bd) Expanding Chemical Synthesis Planning to Explore Chemo-Enzymatic Pathways Using Minimal Transitions
Upadhyay, V., Maranas, C. D.
(197az) Dataset and Models for Predicting Critical Properties of Fluids
Biswas, S., Chung, Y., Wu, H., Green, W.
(197aa) Machine Learning Anisotropic Coarse-Grained Potentials
Albooyeh, M., Jankowski, E.
(197m) Elucidating the Molecular Mechanisms By Which Amyloid-Beta Suppresses HSV-1 Infection in the Brain
Zinger, B., Sprenger, K. G.
(197be) Machine Learning-Enabled Modification of Polyamide Reverse Osmosis Membrane
Tayyebi, A., Alshami, A.
(197n) Molecular-Level Insights into Hydrophilic Interaction Liquid Chromatography Via Molecular Simulations
Liu, H. F., Siepmann, J. I., Schure, M. R., Schuster, S. A.
(197ab) Modeling Electrode-Electrolyte Interfacial Effects during Specific Alkali Metal Cation Adsorption Using a DFT/FF-MD Approach
Wong, A., Tran, B., Milner, S. T., Janik, M.
(197ar) pH Adjustment Driven By Automation and Artificial Intelligence
Pomberger, A.
(197o) Li Ion Diffusion in Solid Electrolyte Analyzed Using Deep Generative Models.
Nitta, H., Ozawa, T., Fukuya, T., Nishio, T., Yasuoka, K.
(197bg) Automated Reaction Exploration of Solid Electrolyte Interphase
Savoie, B., Hsu, H. H.
(197ac) Reproducible Workflows for Parameterizing and Simulating Models of Complex Conjugated Copolymers for Organic Photovoltaics
Jankowski, E., Paul, M.
(197bl) Predicting Percolation in e-Waste Leaching Using a Coarse-Grained Molecular Flow Model
Diermyer, Z., Xia, Y., Li, J., Hamed, A., Klinger, J., Thompson, V.
(197p) Modeling Elastic Properties of Polyacrylamide Hydrogel Depending on Effective Structures
Rho, S., Kim, S., Lee, W. B.
(197bj) Relationship between Nanoscale Structure and Affinity for Organic-Modified Inorganic Solid/Organic Solvent Interface
Saito, T., Takebayashi, R., Kubo, M., Tsukada, T., Shoji, E., Kikugawa, G., Surblys, D.
(197bo) A Combined Experimental and Theoretical Study on Tuning Selectivity in Furfural Acetalization Reaction on Pd Nanostructures
Dandekar, P., Porwal, G., Khan, T. S., Haider, M. A., Vinod, C. P., Gupta, S.
(197ad) Computational Screening and Designing of Solid Materials for CO2 Capture Technology
Duan, Y.
(197bf) Transition State Searches on Neural Network Potential Energy Surfaces
Marks, J., Gomes, J. S.
(197ae) Probing the Energy Landscape and Hierarchical Self-Assembly of Magnetic Handshake Panels
Fenley, A. L., Du, C. X., Niu, R., Cohen, I., Brenner, M. P., McEuen, P. L., Dshemuchadse, J.
(197q) Using Deep Learning Potentials and Graph Lattice Models to Engineer Optimal Proton Conducting Membranes for Fuel Cells
Achar, S., Bernasconi, L., Johnson, K.