2020 Virtual AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

Chair

Sapna Sarupria, University of Minnesota, Twin Cities

Co-Chair

Presentations

08:00 AM

(346e) Influence of Oxygen Coverage on the Dominant Routes Towards Furanic Oxidation
Naveen Agrawal, Lesli Mark, Alex Roman, Adam Holewinski, James Medlin, Michael Janik
(346bg) Gmso: A Flexible, Python-Based Representation of Chemical Topologies for Molecular Simulation
Co D. Quach, Matthew W. Thompson, Umesh Timalsina, Justin Gilmer, Ray Matsumoto, Parashara Shamaprasad, Arjun Bansal, Chris Iacovella, Clare McCabe, Peter Cummings
(346be) CG Pyrosetta: A Coarse-Grained Configurational Search Tool for General Heteropolymers
Theodore Fobe, Michael Shirts
(346ak) General-Purpose Coarse-Grained Toughened Thermoset Model for Aerospace Composites: Workflows, Parameterization, and Validation
Michael Henry, Stephen Thomas, Jared Bates, Brittan Farmer, Carla Reynolds, Alexis Lanier, Jeffrey Wiggins, Eric Jankowski
(346bq) Brownian Dynamics Simulations of Colloidal Sheets in Shear Flow
Kevin Silmore, Michael Strano, James Swan
(346ag) Computational Modeling to Understand the Spatiotemporal Cholinergic Modulation of Hippocampal Synaptic Plasticity
Andrew Branen, Gautam Kumar
(346bs) Structure/Dynamics of Electrolyte at Various Graphitic Electrode Interfaces
Sabiha Rustam, Jim Pfaendtner
(346f) Oxide-Generation Reactions in Lithium-Ion Batteries: A Reaction Coordinate Analysis
Luke D. Gibson, Jim Pfaendtner
(346aj) Polyatomic Ion Intercalation into Thiophene-Based Oligomers: Thermodynamics and Impacts on Inter-Chain Charge Transfer
Jesse Prelesnik, David S. Ginger, Christopher J. Mundy, Jim Pfaendtner
(346bh) Exact Sampling of Stochastic Process from Brownian Bridge
Shiyan Wang, Doraiswami Ramkrishna, Vivek Narsimhan
(346d) Optical and Electronic Properties of Defective Copper Selenide Predicted from Density Functional Theory
Karl Johnson, Jonathan Ruffley, Jonathan Klan, Daniel Harper
(346av) Comparing the Performances of an Ionic Liquid-Based Absorption Cycle and an Organic Rankine Cycle for Power Generation from Low-Grade Waste Heat
Francisco Hung, Jiaming Xu
(346ba) Virial Coefficients As a Route from Molecular Models to Accurate Thermodynamic Models
Navneeth Gokul, Andrew Schultz, David Kofke
(346bc) Parallel Prefetching in Canonical and Grand Canonical Ensemble Monte Carlo Simulations
Harold Hatch
(346l) Theoretical Studies on Ag-Based Homolytic Bond Dissociation Energies
Lei Wu, Shiya Tang, Shaodong Zhou
(346ao) Full-Atomistic Entangled Polymer Structure Generation Using Reverse-Mapping from Breads-Spring Models.
Hiroya Nitta, Taku Ozawa
(346an) Multiscale Computational Study of Continuous Manufacturing of Polymeric Micelle Based Nanocarriers
Tibo Duran, Antonio Costa, Xiaoming Xu, Diane Burgess, Bodhisattwa Chaudhuri
(346ae) Utilization of Molecular Dynamics to Predict Glass Transition Temperatures of Imidazolium-Based Ionic Liquids and Their Mixtures
Marisa E. Gliege, Wendy J. Lin, Vincent Davis, Lenore L. Dai, Yifei Xu
(346bo) Prediction of Structure and Charge Transport in Itic-Derived Electron Acceptors for Plastic Solar Cells
Mia Klopfenstein, Martin Cecily, Nathanael Schwindt, Evan Miller, Matthew Jones, Eric Jankowski
(346at) Combining Neural Network Adsorption Predictions with Free Energy Calculations: A New Framework for Computational MOF Discovery for Chemical Separations
Ryther Anderson, Diego Gomez Gualdron
(346as) Simulation Workflows for Studying Adsorption and Transport at Patterned M1 Catalyst Surfaces
Chris Jones, Bryton H. Anderson, Jenny Fothergill, Eric Jankowski
(346ap) All-Atom Molecular Dynamics Study for O2 Permeation in a Nafion Polyelectrolyte Membrane
Nicholas Tiwari, Sudheesh Kumar Ethirajan, Zachary Ulissi
(346ab) Mechanism of Inorganic Phosphate Release from Actin Subunits
Sriramvignesh Mani, Harshwardhan H. Katkar, Gregory A. Voth
(346bd) Development of a Novel Method for Upscaling Molecular Dynamics to Coarse-Grained Models
Josh McConnell, Qi Rao, Jiaoyan Li, Yidong Xia, James C. Sutherland
(346g) Understanding the Role of Alkali Metals to Promote Pure Nickel and Bimetallic Nickel-Copper Catalysts for Dry Reforming of Methane
Murtaza Ali Khan, Sun Hee Yoon, Minhaj M. Ghouri, Nimir Elbashir
(346h) Nitrogen Electroreduction: Elementary Kinetic Analysis and Surface Functionalization for Improved Catalysis
Sharad Maheshwari, Yawei Li, Gholamreza Rostamikia, Michael Janik
(346ar) Evaluating the Adsorption Landscape for Polymers of Intrinsic Microporosity
Dylan Anstine, Dai Tang, David Sholl, Coray Colina
(346i) Predicting an Optimal Oxide/Metal Interface Catalyst for Hydrodeoxygenation Chemistry of Biomass Derivatives
James Medlin, Eranda Nikolla, Shyam Deo, Michael Janik
(346aw) GPU Optimized Monte Carlo Version 2.50
Younes Nejahi, Mohammad Soroush Barhaghi, Gregory Schwing, Loren Schwiebert, Jeffrey Potoff
(346j) DFT Insights into Propane Dehydrogenation Mechanisms over Iron Carbide
Peng Wang, Thomas Senftle
(346bb) Bayesian Model Selection for Non-Covalent Interactions
Owen Madin, Richard A. Messerly, Simon Boothroyd, Michael Shirts
(346ax) Open Force Field Initiative: New Strategies for Parameterizing Non-Bonded Interactions
Simon Boothroyd, Owen Madin, Michael Shirts
(346z) Advancing Rational Design of Peptide Self-Assembly at Surfaces
Siva Dasetty, Sapna Sarupria
(346ad) Monomer-Based Kinetic Monte Carlo Simulation for Multifunctional Polymerization
Rebecca Harmon, Linda Broadbelt, Piet Iedema
(346q) Discovery of Self-Assembling ?-Conjugated Peptides By Active Learning-Directed Coarse-Grained Molecular Simulation
Kirill Shmilovich, Andrew Ferguson, Hythem Sidky, Rachael A. Mansbach, Sayak S. Panda, John D. Tovar, Olivia E. Dunne
(346bk) Differential Gene Set Enrichment Analysis: A Statistical Approach to Quantify the Relative Enrichment of Two Gene Sets
James Joly, Nicholas Graham, William E. Lowry
(346a) Computational Study of Ground State Organic Chemistry Reactions in the Presence of Toxic and Non-Toxic Solvents
Nida Janulaitis, Stephanie Valleau
(346ah) Towards Predicting Kinetics in Systems of Coupled Reactions with Deep Neural Networks
Evan Komp, Stephanie Valleau
(346t) Simulation-Guided Tuning of Sequenced Peptoids Towards Achieving Shape-Controlled Au Nanocrystal Growth
Xin Qi, Jim Pfaendtner
(346am) Development of Coarse-Grained Models to Capture Specific and Directional Interactions in Macromolecular Materials
Arjita Kulshreshtha, Arthi Jayaraman
(346b) Transition-Metal Solvated-Electron Precursors- a Study of the Electronic Structure and Periodic Trends of Early Transition-Metal Ammonia Complexes
Emily Claveau, Benjamin Jackson, Evangelos Miliordos
(346n) High-Throughput XAFS for Machine-Learning Accelerated Discovery of ALD Ternary Oxides
Devan Solanki, Shu Hu, Deyu Lu, Xiaohui Qu
(346al) Molecular Weight Transferable Electronic Structure Prediction for Coarse-Grained Polymers
Nicholas Jackson, Juan De Pablo
(346bi) Data and Information Management for Pharma 4.0
Alex Ruggles
(346m) Navigating Combinatorial Challenges in High-Throughput Transition Metal Complex Discovery
Naveen Arunachalam, Aditya Nandy, Chenru Duan, Michael Taylor, Daniel Harper, Heather Kulik
(346au) Machine Learning Using the Guest/Host Energy Histogram to Predict the Adsorption of Chain Molecules
Zhao Li, Benjamin Bucior, Randall Snurr
(346aq) Topological Data Analysis: Applications to Soft Matter and Molecular Simulations
Alexander Smith, Alex K. Chew, Reid Van Lehn, Nicholas L. Abbott, Victor M. Zavala
(346k) Leveraging Quantum-Chemical Screening Methods to Guide the Discovery of Promising Metal?Organic Frameworks
Andrew S. Rosen, M. Rasel Mian, Timur Islamoglu, Shaelyn Iyer, Haoyuan Chen, Omar K. Farha, Justin Notestein, Randall Snurr
(346o) Microscopic and Machine Learning Modeling of Film Growth in Plasma Enhanced Atomic Layer Deposition
Yangyao Ding, Yichi Zhang, Panagiotis Christofides
(346ac) Machine Learning and Computational Simulation Aided Design of Antibacterial Oligothioetheramides
Paulette Clancy, Divya Sharma