2023 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Andrew Ferguson, University of Chicago

Co-Chairs

Janani Sampath, University of Florida
Viviana Monje-Galvan, The University of Chicago

Presentations

03:30 PM

(197bi) Evaluation of Polymer-Calcite Interfacial Strength through a Uniaxial Tensile Simulation Study
Keat Yung Hue, Omar Matar, Paul F. Luckham, Erich Muller, Myo Thant Maung Maung
(197e) Deep Learning Architecture for Peptide Property Prediction
Daniel Garzon, Emily Baum, Kendall Sano, Camille Bilodeau
(197bc) Expanding Bigsmiles for Automated Simulations and Machine Learning Representation of Polymeric Systems
Ludwig Schneider, Juan de Pablo, Dylan Walsh, Bradley Olsen
(197bd) Expanding Chemical Synthesis Planning to Explore Chemo-Enzymatic Pathways Using Minimal Transitions
Vikas Upadhyay, Costas D. Maranas
(197az) Dataset and Models for Predicting Critical Properties of Fluids
Sayandeep Biswas, Yunsie Chung, Haoyang Wu, William Green
(197aa) Machine Learning Anisotropic Coarse-Grained Potentials
Marjan Albooyeh, Eric Jankowski
(197m) Elucidating the Molecular Mechanisms By Which Amyloid-Beta Suppresses HSV-1 Infection in the Brain
Bailey Zinger, Kayla G. Sprenger
(197be) Machine Learning-Enabled Modification of Polyamide Reverse Osmosis Membrane
Arash Tayyebi, Ali Alshami
(197n) Molecular-Level Insights into Hydrophilic Interaction Liquid Chromatography Via Molecular Simulations
Hsiao-Feng Liu, J. Ilja Siepmann, Mark R. Schure, Stephanie A. Schuster
(197ab) Modeling Electrode-Electrolyte Interfacial Effects during Specific Alkali Metal Cation Adsorption Using a DFT/FF-MD Approach
Andrew Wong, Bolton Tran, Scott T. Milner, Michael Janik
(197ar) pH Adjustment Driven By Automation and Artificial Intelligence
Alexander Pomberger
(197o) Li Ion Diffusion in Solid Electrolyte Analyzed Using Deep Generative Models.
Hiroya Nitta, Taku Ozawa, Teppei Fukuya, Takayuki Nishio, Kenji Yasuoka
(197bg) Automated Reaction Exploration of Solid Electrolyte Interphase
Brett Savoie, Hsuan-Hao Hsu
(197ac) Reproducible Workflows for Parameterizing and Simulating Models of Complex Conjugated Copolymers for Organic Photovoltaics
Eric Jankowski, Madilyn Paul
(197bl) Predicting Percolation in e-Waste Leaching Using a Coarse-Grained Molecular Flow Model
Zachary Diermyer, Yidong Xia, Jiaoyan Li, Ahmed Hamed, Jordan Klinger, Vicki Thompson
(197p) Modeling Elastic Properties of Polyacrylamide Hydrogel Depending on Effective Structures
Seunghyok Rho, Sebin Kim, Won Bo Lee
(197bj) Relationship between Nanoscale Structure and Affinity for Organic-Modified Inorganic Solid/Organic Solvent Interface
Takamasa Saito, Ryo Takebayashi, Masaki Kubo, Takao Tsukada, Eita Shoji, Gota Kikugawa, Donatas Surblys
(197bo) A Combined Experimental and Theoretical Study on Tuning Selectivity in Furfural Acetalization Reaction on Pd Nanostructures
Pallavi Dandekar, Govind Porwal, Tuhin Suvra Khan, M. Ali Haider, C.P. Vinod, Shelaka Gupta
(197ad) Computational Screening and Designing of Solid Materials for CO2 Capture Technology
Yuhua Duan
(197bf) Transition State Searches on Neural Network Potential Energy Surfaces
Jonah Marks, Joseph S. Gomes
(197ae) Probing the Energy Landscape and Hierarchical Self-Assembly of Magnetic Handshake Panels
Andreia L. Fenley, Chrisy Xiyu Du, Ran Niu, Itai Cohen, Michael P. Brenner, Paul L. McEuen, Julia Dshemuchadse
(197q) Using Deep Learning Potentials and Graph Lattice Models to Engineer Optimal Proton Conducting Membranes for Fuel Cells
Siddarth Achar, Leonardo Bernasconi, Karl Johnson