Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF) (2018 AIChE Annual Meeting)

189a

The Effects of Ionic Correlation Andsurface Polarization on Electrostatic Inter-Colloid and Inter-Emulsioninteractions
Meng Shen, Northwestern University

189b

Probing Enzyme Catalyzed Hydrolysis of Cellulose in Ionic Liquids Using Enhanced Sampling Techniques
Sarah Alamdari, University of Washington; Jim Pfaendtner, University of Washington

189c

Computational Study of Electrochemical Reduction of CO₂ on Transition Metal /p-Block Hybrid Nanocatalysts
Sahithi Ananthaneni, Villanova University

189d

From Metal to Plastic: Computer-Assisted Material Design for Marine Engine Non-Structural Components
Erik Laurini, University of Trieste; Maurizio Fermeglia, University of Trieste; Alberto Marinò, University of Trieste; Serena Bertagna, University of Trieste; Vittorio Bucci, University of Trieste; Sabrina Pricl, University of Trieste

189e

Stay Double, Stay Homologous: Combined Computational/Esperimental Approaches to RAD51/ssDNA Interactions in DNA Damage Repair
Domenico Marson, University of Trieste; Erik Laurini, University of Trieste; Suzana Aulic, University of Trieste; Maurizio Fermeglia, University of Trieste; Sabrina Pricl, University of Trieste

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, University of Yaounde I

189g

Multi-Scale Simulations of Biomacromolecules for Design of Biomaterials
Prhashanna Ammu, University of Delaware; Joshua Condon, University of Delaware; Phillip Taylor, University of Delaware; Arthi Jayaraman, University of Delaware

189h

Binding Rates of Polyaromatic Hydrocarbons during Soot Formation: Insights from Reactive Molecular Dynamics
Eirini Goudeli, University of Minnesota; Christopher J. Hogan Jr., University of Minnesota

189i

Capturing Non-Ideal Surfactant/Nanoparticle Interfacial Structure with Variable Coverage Molecular Simulations
Junwoong Yoon, Carnegie Mellon University; Zachary Ulissi, Carnegie Mellon University

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, University of Notre Dame; William F. Schneider, University of Notre Dame

189k

Molecular Simulations of Liquid-like Assemblies of Intrinsically Disordered Proteins
Gregory L. Dignon, Lehigh University; Wenwei Zheng, Arizona State University; Young C. Kim, Naval Research Laboratory; Jeetain Mittal, Lehigh University

189l

Competitive Adsorption of Toxic Gases in a Humid Environment: Insights from Density Functional Theory
N. Scott Bobbitt, Northwestern University; Randall Q. Snurr, Northwestern University

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, University of Puerto Rico, Mayagüez Campus; Paul Meza-Morales, University of Puerto Rico; Maria Curet-Arana, University of Puerto Rico - Mayaguez

189n

A Comparison of Crystalline and Icosahedral Order in Ag₆Cu₄and CuAu Alloys
Brittany Gonzalez, University of North Dakota; Solene Bechelli, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

189o

Molecular Dynamics Simulation of Modified Nafion 117 Based Anion Exchange Membrane Fuel Cell: Transport and Nanophase-Segregated Structure Properties
Seung Soon Jang, Georgia Institute of Technology; Charles Caliendo Jr., Georgia Institute of Technology

189p

Efficient Generation of Polymer Amorphous Structure By Reverse-Mapping from Beads-Spring to Full-Atomistic Model
Hiroya Nitta, JSOL Corporation; Taku Ozawa, JSOL Corporation

189q

Structural and Vibrational Properties of a Si- and Se- Induced 216-Atom Quasi-Random Ingaas
Haili Jia, Cornell University

189r

Modeling Rosette Nanotubes Using the Martini Forcefield
Vyshnavi Karra, Northeastern University; Hicham Fenniri, Northeastern University; Francisco R. Hung, Northeastern University

189s

Conformal Sites Model for Adsorbed Films on Energetically Heterogeneous Surfaces
Kaihang Shi, North Carolina State University; Erik E. Santiso, North Carolina State University; Keith E Gubbins, North Carolina State University

189t

Screening of Bio-Based Plasticizers for Poly(vinyl chloride) and Poly(lactic acid) Via Atomistic Simulations
Marcel Balçik, Istanbul Technical University; Hüsamettin D. Özeren, Istanbul Technical University; M. Goktug Ahunbay, Istanbul Technical University; J Richard Elliott, The University of Akron

189u

A Combined Molecular Dynamics and Experimental Study of an Imidazolium Based Ionic Liquid Electrolyte Solution for Low Temperature Applications
Marisa E. Gliege, Arizona State University; Yifei Xu, Arizona State University; Wendy J. Lin, Arizona State University; Zuofeng Zhao, Arizona State University; Stella D. Nickerson, Brigham Young University; Hongyu Yu, Hong Kong University of Science and Technology; Lenore L. Dai, Arizona State University

189v

Biasing High-Dimensional Free-Energy Landscapes for the Detection of Stable Clusters in Self-Assembling Systems
Arushi Prakash, University of Washington; Christopher Fu, University of Washington; Jim Pfaendtner, University of Washington

189w

GPU Accelerated Experiment Directed Metadynamics for Scattering Profile Biasing
Andrew White, University of Rochester; Rainier Barrett, University of Rochester

189x

Aggregation Behavior of 1-n-Dodecyl-3-Methylimidazolium Octylsulfate Biamphiphilic Ionic Liquid in Aqueous Solution
Utkarsh Kapoor, Oklahoma State University; Jindal K. Shah, Oklahoma State University

189y

Composition Effect on the Nucleation Process in CuNi Systems
Solène Bechelli, University of North Dakota; Brittany Gonzalez, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

189z

Temperature Influence on Potassium Chloride Solution and Sodium Chloride Solution Structure
Junsheng Yuan, Hebei University of Technology; Fei Li, Hebei University of Technology

189aa

Predicting Point Defect Concentrations in Complex, Disordered Oxides
Samantha L. Millican, University of Colorado Boulder; Ann M. Deml, National Renewable Energy Laboratory; Alan W. Weimer, University of Colorado Boulder; Aaron M. Holder, University of Colorado at Boulder; Vladan Stevanovic, National Renewable Energy Laboratory; Charles B. Musgrave, University of Colorado Boulder

189ab

Reweighting Molecular Simulation Configurations for Rapid Force Field Parameterization
Richard A. Messerly, National Institute of Standards and Technology; Michael R. Shirts, University of Colorado Boulder; S. Mostafa Razavi, The University of Akron

189ac

Importance of Molecular Conformations on Dipole Moment and Thermophysical Properties Estimation
Minh Nguyen Vo, University of Pittsburgh; Michael Call, The Lubrizol Corporation; Cliff Kowall, The Lubrizol Corporation; J. Karl Johnson, University of Pittsburgh

189ad

Computer-Aided Description of Materials Stability at the Nanoscale
Michael G. Taylor, University of Pittsburgh; Giannis Mpourmpakis, University of Pittsburgh

189ae

Dissipative Particle Dynamics Simulations of Reactant Transport through Multicompartment Micelle Nanoreactor
SeungMin Lee, Georgia Institute of Technology; Connor Callaway, Georgia Institute of Technology; Nicholas Bond, Georgia Institute of Technology; Kayla Hendrickson, Georgia Institute of Technology; Aditya Kuntamukkula, Georgia Institute of Technology; Seung Soon Jang, Georgia Institute of Technology

189af

Study of the Effect of a LiOH Layer over the Reactivity of Lithium Metal Anode
Maria Stefany Angarita-Gomez, Texas A&M University; Perla B. Balbuena, Texas A&M University

189ag

Predicted Characteristics for the Initial Chemical Events in Off-Gassing from Siloxane Polymer Systems Under Mechanical Loads
Matthew P. Kroonblawd, Lawrence Livermore National Laboratory; Nir Goldman, Lawrence Livermore National Laboratory

189ah

The Influence of Pore Structure on Transport in Lyotropic Liquid Crystal Membranes
Benjamin J. Coscia, University of Colorado Boulder; Michael Shirts, University of Colorado Boulder

189ai

Combinatorial Computational Studies Towards Advancing Lithium Ion Battery Technologies
Yudhajit Pal, University at Buffalo, SUNY; Gang Wu, University at Buffalo, SUNY; Johannes Hachmann, University at Buffalo, SUNY

189cn

High-Throughput in silico Screening of Candidate Compounds for Deep Eutectic Solvents
Yudhajit Pal, University at Buffalo, SUNY; Johannes Hachmann, University at Buffalo

189aj

Modeling Side Chain Conformations of Bottlebrush Polymers from iSAFT Density Functional Theory
Yuchong Zhang, Rice University; Shun Xi, Rice University; Walter G. Chapman, Rice University

189ak

Web Applications for Rapid Characterization of Nanoporous Materials
Benjamin Bucior, Northwestern University; Randall Q. Snurr, Northwestern University

189al

Agglomerate Formation with Polydisperse Primary Particles in the Transition Regime
Georgios A. Kelesidis, Particle Technology Laboratory, Institute of Process Engineering, Department of Mechanical and Process Engineering, ETH Zurich; Eirini Goudeli, University of Minnesota; Sotiris E. Pratsinis, ETH Zurich

189am

Coarse-Grained Model for Simulating the Boiling Point of Asphaltenes
Steve Groven, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

189an

DFT Study on the Catalytic Activity of ALD-Grown Iron Oxide Nanoclusters for the Partial Oxidation of Methane to Methanol
Melissa Barona, Northwestern University; Omar K. Farha, Northwestern University; Joseph T. Hupp, Northwestern University; Randall Q. Snurr, Northwestern University

189ao

Conformational Mapping of Viral RNA Elements Using Atomistic Simulations
Lev Levintov, University of New Hampshire; Harish Vashisth, UNIVERSITY OF NEW HAMPSHIRE

189ap

A Molecular Dynamics Study on Interfacial Properties of NaClO₄/Carbonate Electrolyte Near Graphene-Based Electrode for Na-Ion Battery
Sungwon Park, Clarkson University; Eunsu Paek, Clarkson University

189aq

Gating Mechanisms during Actin Filament Elongation By Formins
Fikret Aydin, The University of Chicago; Naomi Courtemanche, University of Minnesota; Thomas D. Pollard, Yale University; Gregory A. Voth, The University of Chicago

189ar

Comparison of Interatomic Potentials for Interfacial Studies of Ionic Liquid Systems
Felix Tiet, Vanderbilt University; Matt Thompson, Vanderbilt University; Peter T. Cummings, Vanderbilt University

189as

Mechanism Development for Catalyzed Ketene Production
Charles J. McGill, North Carolina State University; Sara Jo Taylor, North Carolina State University; Phillip R. Westmoreland, North Carolina State University

189at

Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
Christopher R. Iacovella, Vanderbilt University; Christoph Klein, Vanderbilt University; Justin Gilmer, Vanderbilt University; Andrew Z. Summers, Vanderbilt University; Jana E. Black, Vanderbilt University; János Sallai, Vanderbilt University; Peter Volgyesi, Vanderbilt University; Clare McCabe, Vanderbilt University; Peter T. Cummings, Vanderbilt University

189au

MoSDeF: A Python-Based Molecular Simulation and Design Framework
Justin Gilmer, Vanderbilt University; Christoph Klein, Vanderbilt University; János Sallai, Vanderbilt University; Andrew Z. Summers, Vanderbilt University; Chris Iacovella, Vanderbilt University; Ákos Lédeczi, Vanderbilt University; Peter Volgyesi, Vanderbilt University; Peter T. Cummings, Vanderbilt University; Clare McCabe, Vanderbilt University

189av

Challenging Statistical Mechanics Approximations in Organic Crystal Thermodynamics
Nathan Abraham, The University of Colorado Boulder; Michael Shirts, University of Colorado Boulder; Eric Dybeck*, Pfizer

189aw

Molecular Modeling of Microstructure and Solubilization of Single and Multiple Micelles
Shun Xi, Rice University; Walter G. Chapman, Rice University

189ax

Proteins in Extreme Environments: From Understanding Life to Potential Applications
Betul Uralcan, Princeton University; Pablo G. Debenedetti, Princeton University

189ay

Applications of Chemml Program Suite in Predicting Properties of Organic Materials: A Path to Data-Driven Discovery in Chemistry
Mojtaba Haghighatlari, University at Buffalo, The State University of New York; Johannes Hachmann, University at Buffalo, SUNY

189bi

Advancing Machine Learning and Molecular Descriptor Methodologies Using the Chemml Program Suite
Mojtaba Haghighatlari, University at Buffalo, The State University of New York; Johannes Hachmann, University at Buffalo, SUNY

189ba

Benchmarks for Adsorption on Transition Metal Oxide Surfaces: A Comparison of DFT to Experimental Data for NH₃ on MnO(100)
Han Chen, Virginia Tech; David F. Cox, Virginia Tech

189bb

Molecular Dynamics Simulation of Mixed Aqueous Solutions of NH₄Cl and (NH₄)₂SO₄
Junsheng Yuan, Hebei University of Technology; Jihong Wang, Hebei University of Technology

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 III, University of Delaware; Arthi Jayaraman, University of Delaware

189be

Molecular Dynamics Simulation of Hydration and Swelling of Mixed Layer Clays
Mahsa Rahromostaqim, university of southern california; Muhammad Sahimi, University of Southern California

189bf

Reactive Sorption of Sulfur Contaminants By Copper Oxide: A First-Principles Study
Tirso Lopez-Ausens, University of California Los Angeles; Phillippe Sautet, University of California Los Angeles; Dante Simonetti, University of California, Los Angeles

189bg

Colloidal Crystal Structure Analysis Using Symmetry Groups and Stochastic Optimization
Evan Pretti, Lehigh University; Nathan A. Mahynski, National Institute of Standards and Technology; Vincent K. Shen, National Institute of Standards and Technology; Jeetain Mittal, Lehigh University

189bh

Feasst: Free Energy and Advanced Sampling Simulation Toolkit
Harold W. Hatch, National Institute of Standards and Technology; Nathan A. Mahynski, National Institute of Standards and Technology; Vincent K. Shen, National Institute of Standards and Technology

189az

Modeling the Transformation of Ethene over MFI Using a Hybrid QM/MM Strategy
Erum Mansoor, University of California-Berkeley; Martin Head-Gordon, University of California at Berkeley; Alexis T. Bell, University of California - Berkeley

189bj

Combining Open Source and Commercial Software in the Adf Modeling Suite
Fedor Goumans, Software for Chemistry & Materials

189bk

Prediction of Phase Behavior of Mixed Solvent Electrolyte Systems Using SAFT-VRE Morse EoS
Reza Shahryari, Iran University of Science and Technology; Mohammad Reza Dehghani, Iran University of Science and Technology

189bl

Characterization of Heat Absorption and Decomposition Products for Suppressant Agent/Combustible Dust Mixtures Via TGA/DSC/MS Analysis
Nicholas Reding, The University of Kansas; Mark B. Shiflett, The University of Kansas

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, Xi'an Jiaotong University; Xueqiang Wang, Xi'an Jiaotong University; Jiangtao Wu, Xi'an Jiaotong University

189bn

Thermodynamic Properties and Molecular Interactions of Azeotropic Mixtures Using Molecular Simulation and Modeling
Dongyang Li, Tianjin University; Hong Li, Tianjin University; Xingang Li, Tianjin University; Xin Gao, Tianjin University; Li Xi, McMaster University

189bo

Refining the Nonrandom Two-Liquid Segment Activity Coefficient Model By Applying the Association Theory
Yifan Hao, Texas Tech University; M. R. Islam, Texas Tech University; Chau-Chyun Chen, Texas Tech University

189bp

Thermodynamic Description of Shear-Induced Phase Transition in Jammed Soft Particle Glasses
Fardin Khabaz, The University of Texas at Austin; Michel Cloitre, ESPCI Paris, PSL Research University; Roger T. Bonnecaze, The University of Texas at Austin

189bq

Assuring High Quality of Thermodynamic/Thermophysical Measurements and Publications: Combustion Calorimetry and Enthalpies of Formation
Ala Bazyleva, National Institute of Standards and Technology; Maria D.M.C. Ribeiro da Silva, University of Porto; Eugene Paulechka, National Institute of Standards and Technology; Demian Riccardi, National Institute of Standards and Technology

189br

Isotropic-Nematic-Smectic Transition of Highly Confined Semi-Flexible Polymer Solutions
Yeng-Long Chen, Academia Sinica; Supriya Roy, Academia Sinica; Dmytro Luzhbin, Academia Sinica

189bs

Prevention of High-Temperature Hydrogen Attack in Liquid Lines By Accurate Estimation of Hydrogen Partial Pressure
Paul M. Mathias, Fluor Corporation; Garry Jacobs, Fluor Corporation; Cathleen Shargay, Fluor Corporation

189bt

CFD Simulations for Gas Solubility Measurements with Gas-Liquid Segmented Flows
Pradeep Vyawahare, Texas Tech University; Mark W. Vaughn, Texas Tech University; Chau-Chyun Chen, Texas Tech University

189bu

Thermodynamic Modeling of Saturn Particles and Phase Behavior in Patchy Colloid Mixtures
Yiwei Zhu, Rice University; Artee Bansal, Rice University; Walter G. Chapman, Rice University

189bv

An Ordinary Differential Equation Based Machine Learning Framework
Luke E. K. Achenie, Virginia Polytechnic Institute and State University

189bw

PID Control Strategy for Thermostating and Barostating Molecular Dynamics Simulation
Shih-Han Wang, Virginia Tech; Luke Achenie, Virginia Tech

189bx

Multiscale Modeling of Actin Filaments
Harshwardhan H. Katkar, The University of Chicago; Fikret Aydin, The University of Chicago; Tamara C. Bidone, The University of Chicago; Alyssa J. Harker, The University of Chicago; David R. Kovar, The University of Chicago; Gregory A. Voth, The University of Chicago

189bz

Fluid Behavior and Interfacial Structure of Heterogeneous GO Interlayer Pores
Xiaoning Yang, Nanjing Tech University; Tongfei Yu, Nanjing Tech University; Shuyan Liu, Nanjing Tech University

189ca

Molecular Simulation and Experimental Study of Oxalic Acid Adsorption on Water-Feldspar Interface
Xiaopeng Xue, East China University of Science and Technology; Ping Li, East China University of Science and Technology

189cb

Molecular Dynamics Analysis of Membrane Proteins As Biosurfactants into Triglycerides – Water Mixtures
Juliana Erika Cristina Cardona Jaramillo, Universidad de los Andes; Oscar A. Alvarez, Universidad de Los Andes; Luke E. K. Achenie, Virginia Polytechnic Institute and State University; Andrés F. González, Universidad de los Andes

189cc

Prediction of Calcium Carbonate Wettability By Low Salinity Water Flooding Using Molecular Dynamics Simulations
Mohamed S. AlHosani, Rice University; Fernando Yrazu, Rice University; Arjun V. Parambathu, Rice University; Walter G. Chapman, Rice University

189cd

Thermodynamic Stability of Thiolate-Protected Gold Nanoclusters: From Molecular to Metallic Systems
Michael Cowan, University of Pittsburgh; Michael G. Taylor, University of Pittsburgh; Giannis Mpourmpakis, University of Pittsburgh

189ce

Reactive Molecular Dynamics Simulation of Disintegration of Cross-Linked Epoxy-Resin Polymers upon Atomic Oxygen Bombardment
Chowdhury Ashraf, The Pennsylvania State University; Aniruddh Vashisth, Texas A&M University; Adri C. T. van Duin, The Pennsylvania State University

189cf

Molecular Simulation of CO₂ Absorption into MCM-41 Porous Material Filled with PDMS Solvent
Wei Shi, National Energy Technology Laboratory, U.S. Department of Energy; Jeffery Culp, DOE National Energy Technology Laboratory; David Hopkinson, National Energy Technology Laboratory

189cg

MD Simulation of a Magnesium Oxide Grain Boundary
Adriaan Riet, Case Western Reserve University; James Van Orman, Case Western Reserve University; Daniel J. Lacks, Case Western Reserve University

189ch

Atomistic Simulation of Sliding Friction between Two Silicon-Carbide Surfaces
Nariman Piroozan, University of Southern California; Saber Naserifar, California Institute of Technology; Muhammad Sahimi, University of Southern California

189ci

QSAR Modeling for Predicting Elimination Half-Life of Industrial Chemical Compounds
Krystalia Papadaki, Aristotle University of Thessaloniki; Spyros Karakitsios, Aristotle University of Thessaloniki; Dimosthenis Sarigiannis, Aristotle University of Thessaloniki

189cj

Understanding Reaction and Transport in External Electric Fields with Molecular Simulations
Shen Tan, Zhejiang University; Yi He, Zhejiang University

189ck

Electrophilic Aromatic Substitution and Intrinsic Nature of Aromaticity
Mohamed S. AlHosani, Rice University; Walter G. Chapman, Rice University

189cl

Prediction of Hg0 and HgCl₂ Adsorption Properties in UiO-66 Using Optimized Force-Fields
Hongjian Tang, Georgia Institute of Technology; Hanjun Fang, Georgia Institute of Technology; David S. Sholl, Georgia Institute of Technology; Yufeng Duan, Southeast University

189cm

Using Artificial Neural Networks to Model Diffusion Characteristics in Lithium Solid State Electrolytes
Karun K. Rao, University of Houston; Yan Yao, University of Houston; Lars C. Grabow, University of Houston

189co

Using Free Energy Perturbation (FEP) to Rank Binding Affinities for ssDNA-Wrapped Single-Walled Carbon Nanotube (SWCNTs)
Kevin R. Hinkle, National Institute of Standards and Technology; Frederick R. Phelan Jr., National Institute of Standards and Technology

189cp

Screening of Nano Porous Materials for Large-Scale Molecular Separations
Dai Tang, Georgia Institute of Technology; Grit Kupgan, University of Florida; Coray M. Colina, University of Florida; David S. Sholl, Georgia Institute of Technology

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