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

Monday, November 17, 2014: 6:00 PM
Galleria Exhibit Hall (Hilton Atlanta)
Description:
COMSEF Poster session

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Coray M. Colina
Email: colina@matse.psu.edu

Co-Chair:
David S. Sholl
Email: david.sholl@chbe.gatech.edu

- indicates paper has an Extended Abstract file available on CD.


(223a) De-Swelling Mechanisms of a Surface-Grafted Poly(NIPAAm) Brush
Seung Geol Lee and Seung Soon Jang

(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 and William H. Green Jr.

(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, Vance Jaeger and Jim Pfaendtner

(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 and Susan B. Sinnott

(223ad) In silico Design of Nanostructured Porous Materials for Environmental Applications
Yamil J. Colón and Randall Q. Snurr

(223ae) Identification and Allosteric Regulation of Oxygen Pathways in Monomeric Sarcosine Oxidase Via Single-Sweep Free Energy Reconstruction
Anthony Bucci and Cameron F. Abrams
File available
(223af) Computational Modeling of the Electrical-Sensing Properties of Single Wall Carbon Nanotubes
Pedro Cortes, Shawn Bair, Michael Radetic and Donald Priour

(223ag) A Comparison of Explicit Solvation Models for Density Functional Theory Simulations of Heterogeneously-Catalyzed Systems
Cameron Bodenschatz and Rachel B. Getman

(223ah) Oxygen Reduction Reaction on Pt-Free Catalyst Iron Phthalocyanine Functionalized Graphene for Fuel Cells
Sean Mussell and Pabitra Choudhury

(223ai) Molecular Models of Electrolyte Aqueous Solutions: Simulation Study on Limits of Their Applicability
Filip Moucka, Ivo Nezbeda and 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 and Ivo Nezbeda

(223ak) Population Analysis of Sodium Chloride Crystals Having Unusual Stoichiometries
Nidia Gabaldon Limas and 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 and Jim Pfaendtner

(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, Keewon Lee, Young Kyoung Kim, Hyea Hennim Hwang and Seung Soon Jang

(223an) Graph-Based Evolutionary Algorithm for De Novo Molecular Design Under Multi-Dimensional Constraints
Robert Herring III, Pengcheng Li and Mario Richard Eden

(223ao) Quantification of DNA Cleavage Specificity in Hi-C Experiments
Dario Meluzzi and Gaurav Arya

(223ap) Improved Approaches for Optimizing Force Fields Using Multistate Reweighting and Diverse Data Sources
Brittany Zimmerman

(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 and Ibrahim Suliman

(223c) Molecular Simulations of the Critical Point for Molecules That Decompose Experimentally
Richard A. Messerly
File available
(223d) Molecular Descriptor Based Random Forest Predictors of Ionic Liquids
Zelimir Kurtanjek

(223e) Mbuild: A Hierarchical, Component Based Molecule Builder
Christoph Klein, János Sallai, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings
File available
(223f) Interfacial Properties of Realistic Molecular Fluids: A Combined Molecular Simulation and Classical Density Functional Theory Approach
J. Richard Elliott and Ahmadreza F. Ghobadi

(223g) A Density Functional Theory Approach for Estimation of Electrode Potential Dependent Activation Barriers
Nicole Bernstein, Monica Esopi, Xiaowa Nie, Aravind Asthagiri and Michael J. Janik

(223h) Mesoscale Simulations of Lipid Membranes Supported on Solid Surfaces
Zhengjia Wang, Ting Li, Aleksey Vishnyakov and 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 and Francisco R. Hung

(223k) Molecular Dynamics Simulations of Hydrophobins Encapsulating Organic Molecules: Can Hydrophobins be Used As Oil Dispersants?
Yuwu Chen, Francisco R. Hung and 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 and 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 and Seung Soon Jang

(223o) Molecular Modeling of the Polymerization Behavior of Poly(vinylimidazole) in an Ionic Liquid Solution
J. Ryan Hamilton, John W. Whitley, Jason E. Bara and C. Heath Turner

(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 and Michael J. Janik

(223r) Association of Poly(2-oxzazoline) Chains with Water Molecules: Molecular Dynamics Simulation Approach
ByeongJae (Ben) Chun and Seung Soon Jang

(223s) Effect of the Modified Erythrosine B on Amyloid β 40 Monomer As an Inhibitor for the Fibril Using Molecular Modeling Approach
Juho Lee, Woo Yaa Lee, Sunju Kang, Joy Kim, Hee Su Lee, Doyeon Koo, Hyea Hennim Hwang, Inchan Kwon and Seung Soon Jang

(223t) Why Pucker, Sugar? Computational Chemistry Investigations into Carbohydrate Ring Distortion for Enzymatic Action
Heather B. Mayes, Linda J. Broadbelt and Gregg T. Beckham

(223u) Molecular Dynamic Simulations of Cross-Linked Polyamide Reverse Osmosis Membrane
Kyungtae Park, Jaewuk Ahn, Mi Hyang Park, Jungmin Han, Hanbyeol Jin and Seung Soon Jang

(223v) Using Density Functional Theory to Examine the Specific Adsorption of Ions to Electrode Surfaces
Ian T. McCrum, Jennifer N. Mills and Michael J. Janik

(223w) Optimum Excipient Selection and Design for Protein Drugs
Haider S. Tarar
File available
(223x) Towards the Development of a Model for Particle Nucleation
Jeffrey Lowe, Paolo Elvati and 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
File available
(223z) Structure-Transport Relationship for Confined Fluids: The Example of CO2 and n-Butane in Silica Pores
Thu Le and Thu Le
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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