Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF) (2017 AIChE Annual Meeting)

192a

Comparison of PRISM Theory and Molecular Dynamics Simulations for Studying Assembly in Block Copolymer Solutions of Varying Sequences and Composition
Ivan Lyubimov, University of Delaware; Daniel J. Beltran-Villegas, University of Delaware; Arthi Jayaraman, University of Delaware

192aa

Novel Computational/Experimental Apporaches to DNA/Proteins Interactions
Sabrina Pricl, University of Trieste; Erik Laurini, UNIVERSITY OF TRIESTE; Maurizio Fermeglia, University of Trieste; Domenico Marson, UNIVERSITY OF TRIESTE; Enzo Di Fabrizio, KAUST; Monica Marini, KAUST

192ab

Wiggling, Crowding, Self-Assembling. Synthesis and Activity of Computer-Designed Nanovectors for Gene and Drug Delivery
Erik Laurini, UNIVERSITY OF TRIESTE; Maurizio Fermeglia, University of Trieste; Silvia Brich, University of Trieste; Domenico Marson, UNIVERSITY OF TRIESTE

192ac

New Anti-Mycobacterium Agents in Combination with Pgp Inhibitors: A Multidisciplinary Approach to Face an Old Re-Emerging Disease with New Tools
Erik Laurini, UNIVERSITY OF TRIESTE; Suzana Aulic, University of Trieste; Maurizio Fermeglia, University of Trieste; Domenico Marson, UNIVERSITY OF TRIESTE; Irene Briguglio, University of Sassari; Roberta Ibba, University of Sassari; Antonio Carta, University of Sassari; Sabrina Pricl, University of Trieste

192ad

Qsars for Predicting Adipose:Blood Partitioning of Industrial Chemicals
Krystalia Papadaki, Aristotle University of Thessaloniki; Spyros Karakitsios, Aristotle University of Thessaloniki; Dimosthenis Sarigiannis, Aristotle University of Thessaloniki

192ae

Pharmacometabonomics Approach for Early Prediction of Neuropathy
Parul Verma, Purdue University; Jamie Renbarger, Indiana University School of Medicine; Jodi Skiles, Indiana University School of Medicine; Bruce Cooper, Purdue University; Doraiswami Ramkrishna, Purdue University

192af

A Theoretical Study of the Activation of Hydrogen and Methane By Frustrated Lewis Pairs
Marcos Becerra, Universidad San Francisco de Quito, Grupo de Quimica Computacional y Teorica (QCT-USFQ); Misael Real-Enriquez, Universidad San Francisco de Quito, Grupo de Quimica Computacional y Teorica (QCT-USFQ); Luis Rincon, Universidad San Francisco de Quito, Grupo de Quimica Computacional y Teorica (QCT-USFQ)

192ag

Differences in Relative Free Energy Versus Temperature Curves for Small Organic Molecules between Quantum Mechanical and Classical Potentials.
Natalie Schieber, University of Colorado Boulder; Nathan Abraham, The University of Colorado Boulder; Eric Dybeck, University of Virginia; Michael Shirts, University of Colorado Boulder

192ah

Density Functional Theory Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases
N. Scott Bobbitt, Northwestern University; Randall Q. Snurr, Northwestern University

192ai

Mechanism of Sodium Adsorption on N-Doped Graphene Nanoribbons
Hong Woo Lee, Pusan National University; Hye Sook Moon, Pusan National University; Je Moon Yun, Pusan National University; Kwang Ho Kim, Pusan National University; Seung Geol Lee, Pusan National University

192aj

Influence of Solvent on the Thermodynamics of Molecular Adsorption on Metal Surfaces
Tonnam Balankura, Penn State University; Kristen Fichthorn, Pennsylvania State University

192al

Computational Discovery of New Materials and Processes for Industrial Separations
Mansi S. Shah, University of Minnesota; Michael Tsapatsis, University of Minnesota; J. Ilja Siepmann, University of Minnesota

192an

Molecular Simulations of Fullerene Stabilization in Water By Fullerene-Oxides
Kendra Noneman, Boise State University; Eric Jankowski, Boise State University

192ao

Interplay between Crystallization and Glass Transition in Bimetallic Nanoalloys
Solene Bechelli, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

192ap

Molecular Simulations of Bubble Formation in Metastable Liquids
Brittany Gonzalez, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

192aq

Molecular Simulation of Gas Adsorption in Metal-Organic Frameworks
Gopalsamy Karuppasamy, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

192ar

Leveraging Heterostructural Alloying to Design Metastable Nitrides with Improved Piezoelectric Properties
Samantha L. Millican, University of Colorado at Boulder; Kevin Talley, Colorado School of Mines; Alan W. Weimer, University of Colorado Boulder; Andriy Zakutayev, National Renewable Energy Laboratory; Charles B. Musgrave, University of Colorado Boulder; Geoff Brennecka, Colorado School of Mines; Aaron Holder, University of Colorado at Boulder

192as

Discovery of High-Performing MOFs Via High-Throughput Computation and Machine Learning
Alauddin Ahmed, University of Michigan

192at

First-Principles Studies of the Interactions Between Chemical Species inside Vanadium Redox Flow Batteries
Nadia N. Intan, University of Nebraska-Lincoln, NE, USA; Konstantin Klyukin, University of Nebraska-Lincoln, NE, USA; Vitaly Alexandrov, University of Nebraska-Lincoln, NE, USA

192au

Dehydrogenation Mechanism of Liquid Organic Hydrogen Carrier Materials: A Density Functional Theory Study
Jae Yul Lim, University of Seoul; Hyunguk Kwon, University of Seoul; H. Shaun Kwak, Schrodinger, Inc.; Jeong Woo Han, University of Seoul

192av

The Crystal Structure and Surface Composition of Coalescing Ag-Au Nano-Alloys By Molecular Dynamics Simulations
Eirini Goudeli, University of Minnesota; Sotiris E. Pratsinis, Particle Technology Laboratory, Institute of Process Engineering, Department of Mechanical and Process Engineering, ETH Zurich

192ax

First-Principles Study of Atomistic Mechanisms in All-Vanadium Redox Flow Batteries
Zhen Jiang, University of Nebraska-Lincoln, NE, USA; Konstantin Klyukin, University of Nebraska-Lincoln, NE, USA; Vitaly Alexandrov, University of Nebraska-Lincoln, NE, USA

192ay

Solvation Dynamics and Energetics of Single-Walled Carbon Nanotubes (SWCNTs) in Water/Alcohol Mixtures
Kevin R. Hinkle, National Institute of Standards and Technology; Frederick R. Phelan Jr., National Institute of Standards and Technology

192az

Effect of Liquid-Liquid and Solid-Liquid Interfacial Resistance on Heat Transfer in Nanomaterials
Sohail Murad, Illinois Institute of Technology; Ishwar K. Puri, McMaster University

192b

Molecular Dynamics of Inorganic and Polymer Interface with Force-Field parameter Based on DFT Simulation
Hiroya Nitta, JSOL Corporation; Kosuke Ohata, JSOL Corporation; Kenta Chaki, JSOL Corporation; Taku Ozawa, JSOL Corporation

192bb

Multi Metric 3D Protein Descriptors: The Correlation Impact of Algebraic Forms and Its Analysis
Julio Teran, Universidad San Francisco de Quito, Grupo de Quimica Computacional y Teorica (QCT-USFQ); Yovani Marrero-Ponce, Colegio de Ciencias de la Salud, Universidad San Francisco de Quito

192bc

Accurate Methods to Describe System-Specific Polarization and Dispersion Energies
Thomas A. Manz, New Mexico State University; Nidia Gabaldon Limas, New Mexico State University; Taoyi Chen, New Mexico State University; Daniel J. Cole, Newcastle University

192bd

Applications of Atomistic Machine Learning for Estimating Adsorbate Free Energy and Entropy on Late-Transition Metal Surfaces
Prateek Mehta, University of Notre Dame; Andrew Lehmer, University of Notre Dame; Anshumaan Bajpai, University of Notre Dame; Kurt Frey, University of Notre Dame; William F. Schneider, University of Notre Dame

192be

Reconstructing Ancient Sequences to Understand the Structure and Function Relationships of Modern Proteins
Zahra Shamsi, UIUC; Alexander Moffett, University of Illinois at Urbana-Champaign; Diwakar Shukla, University of Illinois Urbana-Champaign

192bf

Improved Thermal Gradient Quasiharmonic Approximations for Thermodynamic Properties of Organic Crystals with the Inclusion of Anisotropy
Nathan Abraham, University of Colorado; Eric Dybeck, University of Virginia; Natalie Schieber, University of Colorado Boulder; Michael Shirts, University of Colorado Boulder

192bg

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; Christopher R. Iacovella, Vanderbilt University; Ákos Lédeczi, Vanderbilt University; Clare McCabe, Vanderbilt University; Peter T. Cummings, Vanderbilt University

192bh

Screening Self-Assembled Monolayers for Lubrication Properties: Trends and Pitfalls
Christopher R. Iacovella, Vanderbilt University; Christoph Klein, Vanderbilt University; Trevor J. Jones, Vanderbilt University; Clare McCabe, Vanderbilt University; Peter T. Cummings, Vanderbilt University

192bi

Addressing Discrepancies in Hydrogen Abstraction By Ooh Radical Via Automatic Transition State Theory Calculations
Nathan Harms, Northeastern University; Richard H. West, Northeastern University

192bj

Development of the Parallel Monte Carlo Simulation Engine Gomc
Mohammad Barhaghi, Wayne State University; Jason R. Mick, Wayne State University; Younes Nejahi, Wayne State University; Yuanzhe Li, Wayne State University; Loren Schwiebert, Wayne State University; Jeffrey J. Potoff, Wayne State University

192bl

Theoretical Study Energetic Ionic Salts Composed of Nitrogen Bridge 3,3’-dinitro-5,5’-bis-1,2,4-triazole-1,1’-diolate Anion and Various Cations
Guolin Xiong, Nanjing University of Science & Technology; Weihua Zhu, Nanjing University of Science and Technology; Heming Xiao, Nanjing University of Science & Technology

192bm

Structural Transformations and Absorption Properties of Crystalline4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane under High Pressures
Dong Xiang, Nanjing University of Science and Technology; Weihua Zhu, Nanjing University of Science and Technology

192c

Comprehensive Generation of Libraries of Lignin Structures As an Exploration of Lignin Space
Lauren Dellon, Northwestern University; Abraham Yanez-McKay, Northwestern University; Wenjun Li, ExxonMobil Research and Engineering Company; Ross Mabon, ExxonMobil Research and Engineering Company; Linda J. Broadbelt, Northwestern University

192d

Understanding the Nanoscopic Structure of Lyotropic Liquid Crystal Membranes Using Molecular Dynamics Simulations
Benjamin J. Coscia, University of Colorado Boulder; Michael Shirts, University of Colorado Boulder

192e

Thermodynamics of Block Polymers – Monte Carlo Simulations and Self-Consistent Field Theory Study
Akash Arora, University of Minnesota; Frank S. Bates, University of Minnesota; Kevin D. Dorfman, University of Minnesota

192f

Refinement of Techniques in Molecular Modeling of Multicompartment Nanoreactors
Kayla Hendrickson, Georgia Institute of Technology; Nicholas Bond, Georgia Institute of Technology; SeungMin Lee, Georgia Institute of Technology; Connor Callaway, Georgia Institute of Technology; Parveen Sood, Georgia Institute of Technology; Seung Soon Jang, Georgia Institute of Technology

192g

Rapid and Accurate Property Prediction for Polymer Systems Using Atomistic-Scale Simulation
Andrea R. Browning, Schrodinger, Inc.; Thomas J. L. Mustard, Schrodinger, Inc.; Jeffrey Sanders, Schrodinger, Inc; Mathew D. Halls, Schrodinger, Inc.; Alexander Goldberg, Schrodinger, Inc.; H. Shaun Kwak, Schrodinger, Inc.; Stephen Christensen, Schrodinger, Inc.; Jacob Gavartin, Schrodinger, Inc.; Morisato Tsuguo, Schrodinger K.K.

192h

Flow Properties of Model Alkanes in Nanopores
Irais Valencia-Jaime, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

192i

Pure and Mixed Gas Absorption in Nonideal Binary Ionic Liquid Mixtures, a Molecular Simulation Study
Utkarsh Kapoor, Oklahoma State University; Jindal K. Shah, Oklahoma State University

192j

Construction of a Hydrogel System for Bioadsorption and Bioseparations By Molecular Modeling and Simulation
Matthew Senter, Missouri University of Science and Technology; Jee-Ching Wang, Missouri University of Science and Technology

192k

Modeling Alkane Partitioning and Phase Behavior in Non-Permeable and Permeable Slit Pores
Jinlu Liu, Rice University; Walter G. Chapman, Rice University

192o

Enhancing the Oxidation of Toluene with External Electric Fields: A Reactive Molecular Dynamics Study
Shen Tan, Zhejiang University; Tao Xia, Zhejiang University; Yao Shi, ZhejiangUniversity; Yi He, Zhejiang University

192p

Molecular Simulation of Ionic Polyimides and Ionic Liquid Composites for Gas Separation
Asghar Abedini, The University of Alabama; C. Heath Turner, University of Alabama; Jason E. Bara, University of Alabama; Ellis Crabtree, The University of Alabama

192q

Molecular Simulation of Ionic Liquid Mixtures: Applications to Capacitive Energy Storage
Matt Thompson, Vanderbilt University; Katherine L. Van Aken, Drexel University; Robert Sacci, Oak Ridge Naitonal Laboratory; Justin Neal, University of California Riverside; Jianzhong Wu, University of California Riverside; Yury Gogotsi, Drexel University; Peter T. Cummings, Vanderbilt University

192r

Molecular Simulation of Ionic Liquid Systems: Effects of Solvation and Humidification
Matt Thompson, Vanderbilt University; Felix Tiet, Vanderbilt University; Naresh C. Otsi, Oak Ridge National Laboratory; Boris Dyatkin, Drexel University; Katherine L. Van Aken, Drexel University; De-en Jiang, UC Riverside; Yury Gogotsi, Drexel University; Eugene Mamontov, Oak RIdge National Laboratory; Peter T. Cummings, Vanderbilt University

192s

Aerosol Formation in Post Combustion CO₂ Capture Columns – Molecular Dynamic Simulation
Dhawal Shah, Nazarbayev University; Nardana Bazybek, Nazarbayev University; Tomiris Boltaikhanova, Nazarbayev University

192t

Molecular Simulation of Transport of DNA Grafted Nanoparticles
James McLaughlin, University of North Dakota; Simona Ciobotarescu, University of North Dakota; Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

192u

Protein Adsorption on Surfaces: The Role of Forcefield and Surface Ions
Arushi Prakash, University of Washington; Kayla Sprenger, University of Washington; Jim Pfaendtner, University of Washington

192v

Scaling of Peptide Sequence-Dependent Hydrophobic Interactions from Experiment and Simulation
Jacob I. Monroe, University of California, Santa Barbara; Philipp Stock, Max-Planck-Institut f. Eisenforschung GmbH; Thomas Utzig, Max-Planck-Institut f. Eisenforschung GmbH; David J. Smith, University of California, Santa Barbara; Markus Valtiner, Max-Planck-Institut f. Eisenforschung GmbH; M. Scott Shell, University of California, Santa Barbara

192w

Mapping of Gas Diffusion Pathways in [FeFe]-Hydrogenase
Mohammadjavad Mohammadi, University of New Hampshire; Harish Vashisth, UNIVERSITY OF NEW HAMPSHIRE

192x

Studying the Structure and Dynamics of Amyloidβ(21−30) with Experiments and Simulations
Dilnoza Amirkulova, University of Rochester; Maghesree Chakraborty, University of Rochester; Andrew White, University of Rochester

192y

Solute Transport across Blood-Brain Barrier Tight Junction Pores
Flaviyan Jerome Irudayanathan, Syracuse University; Shikha Nangia, Syracuse University

192z

Capturing Differences in Dynamics of Structurally Similar Signaling Proteins
Hossein Mohammadiarani, University of New Hampshire; Harish Vashisth, UNIVERSITY OF NEW HAMPSHIRE

Polymers and Solvents

Drug Discovery and Biomolecules

Materials, Metals, and Catalysts

Methods and Parameter Development

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