2014 AIChE Annual Meeting

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

COMSEF Poster session

Chair

Coray M. Colina, Pennsylvania State University

Co-Chair

David S. Sholl, Georgia Institute of Technology

Presentations

06:00 PM

(223r) Association of Poly(2-oxzazoline) Chains with Water Molecules: Molecular Dynamics Simulation Approach
Seung Soon Jang, ByeongJae (Ben) Chun
(223s) Effect of the Modified Erythrosine B on Amyloid β 40 Monomer As an Inhibitor for the Fibril Using Molecular Modeling Approach
Sunju Kang, Hyea Hennim Hwang, Juho Lee, Woo Yaa Lee, Hee Su Lee, Joy Kim, Seung Soon Jang, Inchan Kwon, Doyeon Koo
(223t) Why Pucker, Sugar? Computational Chemistry Investigations into Carbohydrate Ring Distortion for Enzymatic Action
Heather B. Mayes, Linda J. Broadbelt, Gregg T. Beckham
(223u) Molecular Dynamic Simulations of Cross-Linked Polyamide Reverse Osmosis Membrane
Kyungtae Park, Mi Hyang Park, Jaewuk Ahn, Jungmin Han, Hanbyeol Jin, Seung Soon Jang
(223v) Using Density Functional Theory to Examine the Specific Adsorption of Ions to Electrode Surfaces
Ian T. McCrum, Jennifer N. Mills, Michael J. Janik
(223w) Optimum Excipient Selection and Design for Protein Drugs
Haider S. Tarar
(223x) Towards the Development of a Model for Particle Nucleation
Jeffrey Lowe, Paolo Elvati, Angela Violi
(223y) Nanophase-Segregated Structures and Transport Properties in Polysuflonated (190-PSU-Sn) Based Ionomers for Proton Exchange Membrane Fuel Cell
Young Hun Lee
(223z) Structure-Transport Relationship for Confined Fluids: The Example of CO2 and n-Butane in Silica Pores
Thu Le, Thu Le
(223aa) Molecules to Engines: Combustion Chemistry of Butanol and Their Application to Advanced Engines
Shamel S. Merchant, Dan Delvescovo, Hu Wang, Kevin M. Van Geem, Rolf Reitz, William H. Green
(223ab) A Molecular Dynamics Study Assessing the Accuracy of the Generalized Amber Force Field to Predict the Thermophysical Properties of 20 Ionic Liquids
Kayla Sprenger, Jim Pfaendtner, Vance Jaeger
(223ac) Multiscale Modeling of the Electrode/Electrolyte Interface Using Modified Charge Optimized Many Body (ECOMB3) Potentials
Sneha A. Akhade, Andrew Antony, Tao Liang, Michael J. Janik, Janna M. Maranas, Susan B. Sinnott
(223ad) In silico Design of Nanostructured Porous Materials for Environmental Applications
Yamil J. Colón, Randall Snurr
(223ae) Identification and Allosteric Regulation of Oxygen Pathways in Monomeric Sarcosine Oxidase Via Single-Sweep Free Energy Reconstruction
Anthony Bucci, Cameron F. Abrams
(223af) Computational Modeling of the Electrical-Sensing Properties of Single Wall Carbon Nanotubes
Byung-Wook Park, Shawn Bair, Michael Radetic, Donald Priour
(223ag) A Comparison of Explicit Solvation Models for Density Functional Theory Simulations of Heterogeneously-Catalyzed Systems
Cameron Bodenschatz, Rachel B. Getman
(223ah) Oxygen Reduction Reaction on Pt-Free Catalyst Iron Phthalocyanine Functionalized Graphene for Fuel Cells
Pabitra Choudhury, Sean Mussell
(223ai) Molecular Models of Electrolyte Aqueous Solutions: Simulation Study on Limits of Their Applicability
Filip Moucka, Ivo Nezbeda, William R. Smith
(223aj) Electrowetting of Electrolyte Aqueous Solutions: Simulation Study in an Open Statistical Ensemble, Confined Geometry, and Electric Field
Filip Moucka, Dusan Bratko, Alenka Luzar, Ivo Nezbeda
(223f) Interfacial Properties of Realistic Molecular Fluids: A Combined Molecular Simulation and Classical Density Functional Theory Approach
J. Richard Elliott, Ahmadreza F. Ghobadi
(223ak) Population Analysis of Sodium Chloride Crystals Having Unusual Stoichiometries
Nidia Gabaldon Limas, Thomas A. Manz
(223al) Molecular Scale Insights of the Structure Selective Growth of Bionanostructures: A Coarse-Grained and Metadynamics Based Study of Biosilica
Vance Jaeger, Jim Pfaendtner
(223a) De-Swelling Mechanisms of a Surface-Grafted Poly(NIPAAm) Brush
Seung Geol Lee, Seung Soon Jang
(223am) The Analysis of Temperature-Dependent Structural Properties of Mixed-Dispersed Model of 50 Percent Dipalmitoyl Phosphatidyl Choline and 50 Percent Lysolipid Using Molecular Dynamics Simulations
Jae Hyung Choi, Seung Soon Jang, Hyea Hennim Hwang, Young Kyoung Kim, Keewon Lee
(223c) Molecular Simulations of the Critical Point for Molecules That Decompose Experimentally
Richard A. Messerly
(223an) Graph-Based Evolutionary Algorithm for De Novo Molecular Design Under Multi-Dimensional Constraints
Robert Herring, Mario Eden, Pengcheng Li
(223b) Gibbs Ebsemble Simulation of the Phase Diagrams of Simple Fluids: Ar, Kr, and CH4 Using Temperature Dependent Interaction Parameters
Ali Al-matar, Ahmed Tobgy, Ibrahim Suliman
(223ao) Quantification of DNA Cleavage Specificity in Hi-C Experiments
Dario Meluzzi, Gaurav Arya
(223ap) Improved Approaches for Optimizing Force Fields Using Multistate Reweighting and Diverse Data Sources
Brittany Zimmerman
(223d) Molecular Descriptor Based Random Forest Predictors of Ionic Liquids
Zelimir Kurtanjek
(223e) Mbuild: A Hierarchical, Component Based Molecule Builder
János Sallai, Christopher R. Iacovella, Clare McCabe, Peter T. Cummings, Christoph Klein
(223g) A Density Functional Theory Approach for Estimation of Electrode Potential Dependent Activation Barriers
Nicole Bernstein, Monica Esopi, Xiaowa Nie, Aravind Asthagiri, Michael J. Janik
(223h) Mesoscale Simulations of Lipid Membranes Supported on Solid Surfaces
Zhengjia Wang, Ting Li, Aleksey Vishnyakov, Alexander V. Neimark
(223i) Molecular Modeling of Homogeneous Nucleation of [Bmim+][Cl-] from the Melt
Yan Shen
(223j) Green Leaf Volatiles on Atmospheric Air/Water Interfaces: A Combined Experimental/Molecular Simulation Study
Zenghui Zhang, Thilanga P. Liyana-Arachchi, Franz S. Ehrenhauser, Amie K. Hansel, Christopher Stevens, Andrew T. Pham, Harsha Vempati, Kalliat T. Valsaraj, Francisco R. Hung
(223k) Molecular Dynamics Simulations of Hydrophobins Encapsulating Organic Molecules: Can Hydrophobins be Used As Oil Dispersants?
Yuwu Chen, Francisco R. Hung, Paul Russo
(223l) Direct Evaluation of Polypeptide Partial Molar Volumes in Water Using Molecular Dynamics Simulations
Lalitanand N. Surampudi
(223m) Multi-Scale Modeling Study of Poly(3-hexylthiophene) and [6,6]-Phenyl-C61-Butyric Acid Methyl Ester Towards Organic Photovoltaic Cell Application
Hanjong Yoo, Ki Chul Kim, Seung Soon Jang
(223n) The Mechanical Property of Dental Resin Composite Consisting of Bisgma and Tegdma Using Molecular Dynamics Simulations
Yoon Hwan Jeong, Jaeho Shin, Hean Gee Lee, Taewan Kim, Hyea Hennim Hwang, Seung Soon Jang
(223o) Molecular Modeling of the Polymerization Behavior of Poly(vinylimidazole) in an Ionic Liquid Solution
C. Heath Turner, Jason E. Bara, John W. Whitley, J. Ryan Hamilton
(223p) Molecular Thermodynamic Analysis for an Abnormal Phase Behavior of PMMA Solution in PEG200/Alcohol Solutions
Lee Sangmin
(223q) Development of Reaxff Simulation Techniques for Assessing in Situ Phase Behavior of Pd-Based Catalysts
Thomas Patrick Senftle, Adri C.T. van Duin, Michael J. Janik