2024 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Poster Session: Computational Molecular Science and Engineering Forum

Chair

Andrew Ferguson, University of Chicago

Co-Chairs

Michael Howard, University of Texas At Austin
Janani Sampath, University of Florida

Presentations

(169ar) Capturing Realistic Double Layer Cation Properties in Classical MD Using Aimd-Guided Potential Fitting
Derek Zhu, Vitaly Alexandrov, Michael Janik, Scott T. Milner
(169bc) Origin of the Stokes-Einstein Deviation in Liquid Al-Si
Ni Zhan, John Kitchin
(169f) Utilizing an Integrated Experimental and in silico Approach to Engineer Cross Reactive Antibodies Against VEGFA and PlGF2 in Pediatric Glioblastoma
Emma C. Aldrich, Samuel Blackman, Jennifer Maynard, Kayla G. Sprenger
(169cy) Unsupervised Computational Analysis of Major Histamine Complex II-Binding Epitope Sequences
Hannah Hargrove, X. Frank Zhang
(169q) Investigating Phase Separation Behavior of Multi-Domain and Intrinsically Disordered Proteins with a Coarse-Grained Model.
Arjun Singh, Gregory Dignon
(169aa) A High-Throughput Screening Study to Design Ultra-High Performance Aramid Copolymers
Hyeonsuk Yoo, Ruth Muthoka, Yongjin Lee
(169m) Using ML to Determine the Optimal Set of Operational Parameters of the RO System in a Regional Water Treatment Plant
Arash Tayyebi, Ali Alshami
(169ax) Using Deep Learning to Accelerate the Molecular Simulations and Predict the Kinetics of RNA Folding
Ayush Gupta, Heng Ma, Arvind Ramanathan, Gül Zerze
(169dd) Cross-Database Discovery of Metal-Organic Frameworks with Open Cu(II) Sites for Biogas Upgrading through Machine Learning
Xiaoyu Wu, Jianwen Jiang
(169as) Adsorbate Effects on the Mobility of Single Atom Catalysts: Using DFT to Map out Diffusion Potential Energy Surfaces
Shirin Asadialahsavand, Michael Janik, Konstantinos Alexopoulos
(169cs) Advancing Molecular Screening: Integrating Operating Conditions into Transformer Models for Chemical Engineering
Aahil Khambhawala, Silabrata Pahari, Chi-Ho Lee, Joseph Kwon
(169bh) Computational Investigation of Reaction Coordinate Optimality for Ice Nucleation Studies
Kimia Sinaeian, Amir Haji-Akbari
(169bt) Combining Forward and Inverse Design of Covalent-Organic Frameworks for Methane Storage Via Data-Driven Discovery
Xiaoyu Wu, Jianwen Jiang
(169bg) Can Classical Nucleation Theory Describe Heterogeneous Crystal Nucleation on Non-Uniform Surfaces?
Fernanda Vargas, Sarwar Hussain, Amir Haji-Akbari
(169cw) Integrating Machine Learning with Evolutionary Algorithms to Design and Discover High-Performing MOFs for Methane Adsorption Using Building Blocks and Crystal Information
Nicole Beauregard, Ranjan Srivastava
(169at) Parametrization of Monatomic Ion-Biomolecular Interactions in the Polarizable Drude Force Field: Application in Protein and Nucleic Acid Systems
Yiling Nan, Alexander D. MacKerell
(169ac) Active Learning of Density Functionals with Error Control
Runtong Pan, Xinyi Fang, Mengyang Gu, Jianzhong Wu
(169bl) Maxwell-Stefan Diffusivities of Oil-CO2 Mixtures in Nanopores: Physics and Machine Learning Models
Hongwei Zhang, Xin Wang, Rui Qiao, Qinjun Kang, Bicheng Yan, Shuyu Sun
(169bp) Theoretical Approach to Elucidating the Dynamics Behavior of PFAS at the Water and Hydrophobic Deep Eutectic Solvents Interphase
Mert Atilhan, Noor Alomari
(169bq) A Nanoscopic Explanation on Hydrophobic Deep Eutectic Solvents and Their Carbon Dioxide Solubility Performance at High-Pressure.
Noor Alomari, Mert Atilhan
(169cj) Molecular Design of High Performance Electrolytes with Generative Algorithm
Vignesh Sathyaseelan, Brett Savoie
(169ah) Uncovering Residue-Level Driving Forces Underlying the Formation of Biomolecular Condensates
Shiv Rekhi, Jeetain Mittal
(169ab) Integrating Biophysical Modeling and Machine Learning to Discover Plastic-Binding Peptides for Microplastic Remediation
Michael Bergman, Carol Hall
(169bu) Hydrophobic Deep Eutectic Solvents As Extraction Agents of Nitrophenolic Removel from Water
Noor Alomari
(169d) Exploring the Role of Functional Groups and Nanoconfinement on the Structural and Dynamical Properties of Water and Ions inside Metal-Organic Frameworks
Akash Ball, Shuwen Yue, Heather Kulik
(169br) Effect of Maturity on the NMR Relaxation of Kerogen Using MD Simulations
Yunke Liu, Arjun Valiya Parambathu, George J. Hirasaki, Walter Chapman, Philip Singer
(169di) Using Enhanced Sampling Methods to Elucidate the Mechanism of Noncanonical Redox Cofactor Dependent Engineered Enzymes
Parth Bandivadekar, Surl-Hee Ahn, Han Li, Yi Ping
(169cb) Development of Chimes Machine Learned Interatomic Potentials for All Silica MFI Zeolites
Vallabh Vasudevan, Sayed Ahmad Almohri, Anakin Bahm, Rebecca Lindsey
(169ag) Enhanced Shockwave Synthesis through Accurate Silicon Modeling Using Chimes
Thomas Sundberg, Safa Alzaim, Rebecca Lindsey
(169bk) Utilizing Surfactant-Specific Graph Convolutional Networks to Predict Surfactant Adsorption Efficiency
Seokgyun Ham, Xin Wang, Rui Qiao
(169z) Exploration of PHA Synthase Mechanism through QM/MM Simulations
Youngbi Kim, Jeong Woo Han
(169b) Data Set and Data-Driven Models for Predicting Metal-Organic Framework Stability in Water and Harsh Environments
Gianmarco Terrones, Shih-Peng Huang, Matthew Rivera, Shuwen Yue, Alondra Hernandez, Heather Kulik
(169dc) Representation of Stochastic Polymeric Materials for Machine Learning Applications
Ludwig Schneider
(169dk) Temperature-transferable Coarse-grained model for Studying Pluronic Triblock Copolymers
Arash Elahi, Xavier Bidault, Santanu Chaudhuri
(169n) Surface-Centered Approach for Characterization and Prediction of Protein-Membrane Interactions
ByungUk Park, Reid Van Lehn
(169cu) Leveraging Grand Canonical Monte Carlo and Machine Learning for Classification of Solvent Affinity in Functionalized Polymer Membrane Materials
Andres Ordorica, Co Quach, Zane Parkerson, G. Kane Jennings, Clare McCabe, Peter Cummings
(169dj) Development of a Modifiable Atomistic Cellulose Nanocrystal Model
Arash Elahi, Santanu Chaudhuri
(169cl) Generative Artificial Intelligence for Property-Guided Design of Co-Polymers
Gabriel Vogel, Jana Weber
(169af) Modeling H-D Exchange in Supported Catalytically Active Liquid Metal Solutions Using Reactive Molecular Dynamics
Gunnar Sly, Kathryn MacIntosh, Adri C.T van Duin, Robert Rioux, Michael Janik
(709g) Discovery of New Surfactants Used in Firefighting Foams By Active Learning
Xin Wang, Hongwei Zhang, Seokgyun Ham, Rui Qiao
(169v) Density Functional Theory (DFT) Analysis of CO2 Adsorption and Dissociation on Reducible Oxides, and Integration into a Microkinetic Model for Dry Reforming of Methane (DRM)
Nirenjan Shenoy Padmanabha Naveen, Jonathan Lucas, Kerry Dooley, Michael Janik, Gina Noh, Konstantinos Alexopoulos
(169cz) AI Based Exploration on Synthesizable Space for Autonomous Laboratory
Nayeon Kim, Hyuk Jun Yoo, Donghun Kim, Sang Soo Han
(169bs) Elucidating the Fluxionality and Dynamics of Zeolite-Confined Au Nanoclusters Using Machine Learning Potentials
Siddharth Sonti, Chenghan Sun, Zekun Chen, Davide Donadio, Surl-Hee Ahn, Ambarish Kulkarni
(169u) Perdew-Zunger Self-Interaction Correction for Ionization Energies of Transition Metal Atoms
Priyanka Bholanath Shukla, Rohan Maniar, Koblar Jackson, Karl Johnson, John P. Perdew