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

(189ah) The Influence of Pore Structure on Transport in Lyotropic Liquid Crystal Membranes
Benjamin J. Coscia, Michael Shirts
(189an) DFT Study on the Catalytic Activity of ALD-Grown Iron Oxide Nanoclusters for the Partial Oxidation of Methane to Methanol
Melissa Barona, Joseph T. Hupp, Omar K. Farha, Randall Snurr
(189ci) QSAR Modeling for Predicting Elimination Half-Life of Industrial Chemical Compounds
Krystalia Papadaki, Dimosthenis Sarigiannis, Spyros Karakitsios
(189am) Coarse-Grained Model for Simulating the Boiling Point of Asphaltenes
Caroline Desgranges, Jerome Delhommelle, Steve Groven
(189al) Agglomerate Formation with Polydisperse Primary Particles in the Transition Regime
Georgios Kelesidis, Eirini Goudeli, Sotiris E. Pratsinis
(189ak) Web Applications for Rapid Characterization of Nanoporous Materials
Benjamin Bucior, Randall Snurr
(189cn) High-Throughput in silico Screening of Candidate Compounds for Deep Eutectic Solvents
Yudhajit Pal, Johannes Hachmann
(189aj) Modeling Side Chain Conformations of Bottlebrush Polymers from iSAFT Density Functional Theory
Yuchong Zhang, Shun Xi, Walter Chapman
(189ai) Combinatorial Computational Studies Towards Advancing Lithium Ion Battery Technologies
Gang Wu, Yudhajit Pal, Johannes Hachmann
(189bx) Multiscale Modeling of Actin Filaments
Harshwardhan H. Katkar, Fikret Aydin, Tamara C. Bidone, Alyssa J. Harker, David R. Kovar, Gregory A. Voth
(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
(189bt) CFD Simulations for Gas Solubility Measurements with Gas-Liquid Segmented Flows
Pradeep Vyawahare, Mark W. Vaughn, Chau-Chyun Chen
(189bv) An Ordinary Differential Equation Based Machine Learning Framework
Luke E. K. Achenie
(189af) Study of the Effect of a LiOH Layer over the Reactivity of Lithium Metal Anode
Perla Balbuena, Maria Stefany Angarita-Gomez
(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
(189bg) Colloidal Crystal Structure Analysis Using Symmetry Groups and Stochastic Optimization
Evan Pretti, Nathan Mahynski, Vincent K. Shen, Jeetain Mittal
(189ad) Computer-Aided Description of Materials Stability at the Nanoscale
Michael G. Taylor, Giannis Mpourmpakis
(189ac) Importance of Molecular Conformations on Dipole Moment and Thermophysical Properties Estimation
Minh Nguyen Vo, Karl Johnson, Cliff Kowall, Michael Call
(189ab) Reweighting Molecular Simulation Configurations for Rapid Force Field Parameterization
Richard A. Messerly, Michael Shirts, S. Mostafa Razavi
(189aa) Predicting Point Defect Concentrations in Complex, Disordered Oxides
Samantha L. Millican, Ann M. Deml, Alan Weimer, Aaron M. Holder, Vladan Stevanovic, Charles B. Musgrave
(189br) Isotropic-Nematic-Smectic Transition of Highly Confined Semi-Flexible Polymer Solutions
Yeng-Long Chen, Dmytro Luzhbin, Supriya Roy
(189cj) Understanding Reaction and Transport in External Electric Fields with Molecular Simulations
Yi He, Shen Tan
(189bu) Thermodynamic Modeling of Saturn Particles and Phase Behavior in Patchy Colloid Mixtures
Yiwei Zhu, Artee Bansal, Walter Chapman
(189a) The Effects of Ionic Correlation Andsurface Polarization on Electrostatic Inter-Colloid and Inter-Emulsioninteractions
Meng Shen
(189b) Probing Enzyme Catalyzed Hydrolysis of Cellulose in Ionic Liquids Using Enhanced Sampling Techniques
Sarah Alamdari, Jim Pfaendtner
(189bk) Prediction of Phase Behavior of Mixed Solvent Electrolyte Systems Using SAFT-VRE Morse EoS
Mohammad Reza Dehghani, Reza Shahryari
(189az) Modeling the Transformation of Ethene over MFI Using a Hybrid QM/MM Strategy
Erum Mansoor, Martin Head-Gordon, Alexis Bell
(189ay) Applications of Chemml Program Suite in Predicting Properties of Organic Materials: A Path to Data-Driven Discovery in Chemistry
Mojtaba Haghighatlari, Johannes Hachmann
(189ax) Proteins in Extreme Environments: From Understanding Life to Potential Applications
Betul Uralcan, Pablo Debenedetti
(189aw) Molecular Modeling of Microstructure and Solubilization of Single and Multiple Micelles
Shun Xi, Walter Chapman
(189av) Challenging Statistical Mechanics Approximations in Organic Crystal Thermodynamics
Nathan Abraham, Michael Shirts, Eric Dybeck*
(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
(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
(189y) Composition Effect on the Nucleation Process in CuNi Systems
Solène Bechelli, Brittany Gonzalez, Caroline Desgranges, Jerome Delhommelle
(189bf) Reactive Sorption of Sulfur Contaminants By Copper Oxide: A First-Principles Study
Tirso Lopez-Ausens, Phillippe Sautet, Dante Simonetti
(189as) Mechanism Development for Catalyzed Ketene Production
Charles J. McGill, Sara Jo Taylor, Phillip R. Westmoreland
(189cl) Prediction of Hg0 and HgCl2 Adsorption Properties in UiO-66 Using Optimized Force-Fields
Hongjian Tang, Hanjun Fang, David S. Sholl, Yufeng Duan
(189ch) Atomistic Simulation of Sliding Friction between Two Silicon-Carbide Surfaces
Nariman Piroozan, Saber Naserifar, Muhammad Sahimi
(189ar) Comparison of Interatomic Potentials for Interfacial Studies of Ionic Liquid Systems
Felix Tiet, Matt Thompson, Peter Cummings
(189aq) Gating Mechanisms during Actin Filament Elongation By Formins
Fikret Aydin, Gregory A. Voth, Naomi Courtemanche, Thomas D. Pollard
(189ck) Electrophilic Aromatic Substitution and Intrinsic Nature of Aromaticity
Mohamed S. AlHosani, Walter Chapman
(189ap) A Molecular Dynamics Study on Interfacial Properties of NaClO4/Carbonate Electrolyte Near Graphene-Based Electrode for Na-Ion Battery
Sungwon Park, Eunsu Paek
(189ao) Conformational Mapping of Viral RNA Elements Using Atomistic Simulations
Lev Levintov, Harish Vashisth
(189be) Molecular Dynamics Simulation of Hydration and Swelling of Mixed Layer Clays
Mahsa Rahromostaqim, Muhammad Sahimi
(189bn) Thermodynamic Properties and Molecular Interactions of Azeotropic Mixtures Using Molecular Simulation and Modeling
Dongyang Li, Hong Li, Xingang Li, Xin Gao, Li Xi
(189m) CO2 Adsorption in Nickel Based Metal Organic Framework Ni-DABCO: A Density Functional Theory and Grand Canonical Monte Carlo Study
Orlando A. Mulero Flores, Paul Meza-Morales, Maria Curet-Arana
(189l) Competitive Adsorption of Toxic Gases in a Humid Environment: Insights from Density Functional Theory
N. Scott Bobbitt, Randall Snurr
(189k) Molecular Simulations of Liquid-like Assemblies of Intrinsically Disordered Proteins
Gregory L. Dignon, Jeetain Mittal, Wenwei Zheng, Young C. Kim
(189bm) Measurement of the Liquid Thermal Conductivity of HFO-1336mzz(Z)(cis-1,1,1,4,4,4-hexafluoro-2-butene) By Transient Hot-Wire Method
Shuo Qiu, Xueqiang Wang, Jiangtao Wu
(189j) Challenges and Strategies of Modeling Extra-Framework Metal Cations in Zeolites from First-Principles: Knowledge Learned from Cationic Iron Exchanged in SSZ-13
Sichi LI, William Schneider