2018 AIChE Annual Meeting

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

CoMSEF Poster session

Chair

Jim Pfaendtner, University of Washington

Co-Chairs

Heather Mayes, University of Michigan
Sapna Sarupria, University of Minnesota, Twin Cities

Presentations

03:30 PM

(189at) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
Christopher R. Iacovella, Christoph Klein, Justin Gilmer, Andrew Z. Summers, Jana E. Black, János Sallai, Peter Volgyesi, Clare McCabe, Peter Cummings
(189ac) Importance of Molecular Conformations on Dipole Moment and Thermophysical Properties Estimation
Minh Nguyen Vo, Karl Johnson, Cliff Kowall, Michael Call
(189cg) MD Simulation of a Magnesium Oxide Grain Boundary
Adriaan Riet, Daniel J. Lacks, James Van Orman
(189au) MoSDeF: A Python-Based Molecular Simulation and Design Framework
Justin Gilmer, Christoph Klein, János Sallai, Andrew Z. Summers, Chris Iacovella, Ákos Lédeczi, Peter Volgyesi, Peter Cummings, Clare McCabe
(189ad) Computer-Aided Description of Materials Stability at the Nanoscale
Michael G. Taylor, Giannis Mpourmpakis
(189bl) Characterization of Heat Absorption and Decomposition Products for Suppressant Agent/Combustible Dust Mixtures Via TGA/DSC/MS Analysis
Nicholas Reding, Mark Shiflett
(189av) Challenging Statistical Mechanics Approximations in Organic Crystal Thermodynamics
Nathan Abraham, Michael Shirts, Eric Dybeck*
(189o) Molecular Dynamics Simulation of Modified Nafion 117 Based Anion Exchange Membrane Fuel Cell: Transport and Nanophase-Segregated Structure Properties
Seung Soon Jang, Charles Caliendo
(189bg) Colloidal Crystal Structure Analysis Using Symmetry Groups and Stochastic Optimization
Evan Pretti, Nathan Mahynski, Vincent K. Shen, Jeetain Mittal
(189ba) Benchmarks for Adsorption on Transition Metal Oxide Surfaces: A Comparison of DFT to Experimental Data for NH3 on MnO(100)
Han Chen, David F. Cox
(189aw) Molecular Modeling of Microstructure and Solubilization of Single and Multiple Micelles
Shun Xi, Walter Chapman
(189ax) Proteins in Extreme Environments: From Understanding Life to Potential Applications
Betul Uralcan, Pablo Debenedetti
(189ae) Dissipative Particle Dynamics Simulations of Reactant Transport through Multicompartment Micelle Nanoreactor
SeungMin Lee, Seung Soon Jang, Kayla Hendrickson, Connor Callaway, Nicholas Bond, Aditya Kuntamukkula
(189p) Efficient Generation of Polymer Amorphous Structure By Reverse-Mapping from Beads-Spring to Full-Atomistic Model
Hiroya Nitta, Taku Ozawa
(189bc) Combining Molecular Simulation, Liquid State Theory, and Gibbs Ensemble Techniques to Study the Structure, Thermodynamics, and Phase Behavior of Polymer-Solvent Mixtures
Thomas Gartner, Arthi Jayaraman
(189ay) Applications of Chemml Program Suite in Predicting Properties of Organic Materials: A Path to Data-Driven Discovery in Chemistry
Mojtaba Haghighatlari, Johannes Hachmann
(189af) Study of the Effect of a LiOH Layer over the Reactivity of Lithium Metal Anode
Perla Balbuena, Maria Stefany Angarita-Gomez
(189ca) Molecular Simulation and Experimental Study of Oxalic Acid Adsorption on Water-Feldspar Interface
Ping Li, Xiaopeng Xue
(189az) Modeling the Transformation of Ethene over MFI Using a Hybrid QM/MM Strategy
Erum Mansoor, Martin Head-Gordon, Alexis Bell
(189bv) An Ordinary Differential Equation Based Machine Learning Framework
Luke E. K. Achenie
(189c) Computational Study of Electrochemical Reduction of CO2 on Transition Metal /p-Block Hybrid Nanocatalysts
Sahithi Ananthaneni
(189bk) Prediction of Phase Behavior of Mixed Solvent Electrolyte Systems Using SAFT-VRE Morse EoS
Mohammad Reza Dehghani, Reza Shahryari
(189ah) The Influence of Pore Structure on Transport in Lyotropic Liquid Crystal Membranes
Benjamin J. Coscia, Michael Shirts
(189b) Probing Enzyme Catalyzed Hydrolysis of Cellulose in Ionic Liquids Using Enhanced Sampling Techniques
Sarah Alamdari, Jim Pfaendtner
(189q) Structural and Vibrational Properties of a Si- and Se- Induced 216-Atom Quasi-Random Ingaas
Haili Jia
(189d) From Metal to Plastic: Computer-Assisted Material Design for Marine Engine Non-Structural Components
Erik Laurini, Maurizio Fermeglia, Sabrina Pricl, Serena Bertagna, Alberto Marinò, Vittorio Bucci
(189a) The Effects of Ionic Correlation Andsurface Polarization on Electrostatic Inter-Colloid and Inter-Emulsioninteractions
Meng Shen
(189ce) Reactive Molecular Dynamics Simulation of Disintegration of Cross-Linked Epoxy-Resin Polymers upon Atomic Oxygen Bombardment
Chowdhury Ashraf, Aniruddh Vashisth, Adri C. T. van Duin
(189r) Modeling Rosette Nanotubes Using the Martini Forcefield
Vyshnavi Karra, Francisco Hung, Hicham Fenniri
(189bx) Multiscale Modeling of Actin Filaments
Harshwardhan H. Katkar, Fikret Aydin, Tamara C. Bidone, Alyssa J. Harker, David R. Kovar, Gregory A. Voth
(189e) Stay Double, Stay Homologous: Combined Computational/Esperimental Approaches to RAD51/ssDNA Interactions in DNA Damage Repair
Domenico Marson, Erik Laurini, Suzana Aulic, Maurizio Fermeglia, Sabrina Pricl
(189ai) Combinatorial Computational Studies Towards Advancing Lithium Ion Battery Technologies
Gang Wu, Yudhajit Pal, Johannes Hachmann
(189s) Conformal Sites Model for Adsorbed Films on Energetically Heterogeneous Surfaces
Kaihang Shi, Erik Santiso, Keith E Gubbins
(189bo) Refining the Nonrandom Two-Liquid Segment Activity Coefficient Model By Applying the Association Theory
Yifan Hao, M. R. Islam, Chau-Chyun Chen
(189f) Influence of Basis Set on the Electronic Structure and Physico-Chemical Properties of the Cerium Tribromide and the Cerium Tricloride: Two Lanthanide Compounds
Jean Baptiste Fankam Fankam