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

Monday, November 9, 2015: 6:00 PM - 8:00 PM
Exhibit Hall 1 (Salt Palace Convention Center)

Description:
COMSEF Poster session

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Young Professionals Committee (YPC) (18C)
Chair:
Jeffrey R. Errington Email: jerring@buffalo.edu
Co-Chair:
Lev D. Gelb Email: lev.gelb@utdallas.edu
- indicates paper has an Extended Abstract file available on CD.



(247a) Oxidative Coupling of Methane: Descriptors for Activity and Selectivity
Gaurav Kumar, Sai Lap Jacky Lau and Michael J. Janik


(247aa) Microscopic Diffusion of CO2 in Clay Nanopores
Hassan AlJama, Chun-Yaung Lu and Jennifer Wilcox


(247ab) Mesostructured Self-Assembly of 12-Hydroxystearate in Organic Solvents
Ryan Gordon and Cameron F. Abrams


(247ac) Online Tools for the Trappe Family of Force Fields
Becky Eggimann and J. Ilja Siepmann


(247ad) Artificial Neural Network Modeling of Alpha-Alkene Polymerization with Zirconocene/MAO Catalyst
Nikhil Prakash


(247ae) Atomistic Simulations of Unfolded and Intrinsically Disordered Proteins
Gul H. Zerze and Jeetain Mittal


(247af) Unraveling the Dissolution Mechanism of Crystalline Cellulose in Alkaline–Urea Solutions
Pan Chen and Ahmed E. Ismail


(247ag) Insight into the Formation Mechanism of Dimethyl Oxalate By Using the DFT Method
Lixia Ling, Maohong Fan and Baojun Wang


(247ah) Molecular Dynamics Simulations Study of Poly(p-phenylene oxide) Based Polymer Membrane for Alkaline Fuel Cells
Hongchao Pan, Justin B. Hooper and Dmitry Bedrov


(247ai) Coarse-Grained Thermodynamic Models for Self and Directed Assembly of Small Ensembles of Colloidal Particles
Raghuram Thyagarajan, Dimitrios Maroudas, Michael A. Bevan and David Ford


(247aj) Qnpr (Quantitative Nanostructure Property Relationship) Study for Describing Optical Properties of Plasmon Nanomaterials Using 3D Descriptors
Shounak Datta, Robert Herring III and Mario Richard Eden


(247ak) Self-Assembled Multilayer Stacking of Titanyl Phthalocyanines on Graphene Surface
Lalitasri Ravavarapu and Pabitra Choudhury


(247al) Still Looking for the Magic Spot: Dispersing Modified Fe2O3 in Lamellar PS-PMMA Diblock Copolymer By Vapor-Annealing Deposition
Paola Posocco, Yasmin Mohamed, Irati Barandiaran, Marina Zweyer, Giovanna Baldini, Erik Laurini, Maurizio Fermeglia, Galder Kortaberria and Sabrina Pricl

File available
(247b) The Effect of Halogenation of Erythrosine B on Amyloid-Beta 40 Oligomer Aggregation and Neurotoxicity in Alzheimer's Disease Using Molecular Modeling
Hanbyeol Jin, Woo Yaa Lee, Sunju Kang, Jin Eun Shin, Joy Kim, Inchan Kwon and Seung Soon Jang


(247c) A New Lattice Monte-Carlo Simulation for the Dielectric Inhomogeneity of Ion-Containing Liquids
Issei Nakamura and Xiaozheng Duan


(247d) Entropic and Enthalpic Driving Forces on Morphology in Polymer Grafted Particle Filled Nanocomposites: Integral Equation Theory and Molecular Simulations
Tyler B. Martin and Arthi Jayaraman


(247e) Hybrid Atomistic and Coarse-Grained Molecular Dynamics Simulations of Polyethylene Glycol (PEG) Chains in Explicit Water for Designing Peg Based Biomaterials
Francesca Stanzione and Arthi Jayaraman


(247f) Theoretical Investigation of Thermal Oxidation of Carbon-Coated Aluminum Nanoparticles Using the Reaxff Reactive Force Field
Sungwook Hong, Adri van Duin and Richard Yetter


(247g) Exploring of the Pre-Polymerization Coordination of 1-Vinylimidazole
J. Ryan Hamilton, Asghar Abedini, C. Heath Turner, John W. Whitley and Jason E. Bara


(247h) Local Hydration Structures and Dynamic Properties of Tetra-Alkyl Ammonium Aqueous Solution Systems: An Insight from Molecular Dynamics Simulations
Dengpan Dong, Justin B. Hooper and Dmitry Bedrov


(247i) Assessment and Improvement of Methods for Computing Net Atomic Charges in Periodic and Nonperiodic Materials
Nidia Gabaldon Limas and Thomas A. Manz


(247j) Insight into Selective Catalytic Reduction on Cu-SSZ-13 from Molecular Simulation
Christopher Paolucci, Atish A. Parekh, Ishant Khurana, John R. Di Iorio, Hui Li, Trunojoyo Anggara, W.N. Delgass, Jeffrey T. Miller, Rajamani Gounder, Fabio H. Ribeiro and William F. Schneider


(247k) Mie Potentials for Phase Equilibria: Application to Ethers and Sulfides
Mohammad Barhaghi and Jeffrey J. Potoff


(247l) Molecular Modeling of Homogeneous Nucleation of [Bmim+][Cl-] from the Melt
Yan Shen, Xiaoxia He, Francisco R. Hung and Erik E. Santiso


(247m) Force Field Development of Chloroethenes
Himanshu Goel and Neeraj Rai


(247n) Molecular Dynamics Simulations of Mixtures of Refrigerants and Deep Eutectic Solvents
Rubaiyet Abedin, Francisco R. Hung and John C. Flake


(247o) Equilibrium Properties of DNA Confined in Nanochannels: A Monte Carlo Chain Growth Approach
Abhiram Muralidhar, Douglas R. Tree and Kevin D. Dorfman


(247p) The Mechanical Property of Dental Resin Composite Consisting of Bisgma and Tegdma Using Molecular Dynamics Simulations
Jaeho Shin


(247q) Transport of Protein Shaped Colloids through Nanopores of Different Shapes
Vincent Ustach and Roland Faller


(247r) Molecular Simulation of the Partitioning Phenomena of Oil and Dispersant Components in Air-Seawater-Oil System
Zenghui Zhang, Thilanga Liyana-Arachchi, Paria Avij, Kalliat T. Valsaraj, Jennifer Field and Francisco R. Hung


(247s) Rapid Computation of Thermodynamic Properties over a Large Multidimensional Space of Nonbonded Parameters
Levi N. Naden and Michael R. Shirts


(247t) Reaxff Reactive Molecular Dynamics Simulations with Explicit Electrons and Applications to Battery Interfaces
Md Mahbubul Islam, Grigory Kolesov, Efthimios Kaxiras and Adri C. T. van Duin


(247u) Developing Reaxff Force Field to Study Syngas Combustion Kinetics and Extending It for Larger Hydrocarbons
Chowdhury Ashraf and Adri van Duin


(247w) Molecular Dynamics Simulation of Lipid Bilalyer Consisting of DPPC and Mppc: Effect of Configuration
Young Kyoung Kim, Keewon Lee, Sang Eun Jee and Seung Soon Jang


(247x) Density Functional Theory Study of CO2 Adsorption on Surface-Modified Graphene with Nitrogen Heterogeneity
Geun Sik Lim, Ki Bong Lee and Hyung Chul Ham


(247y) Enhanced Oxygen Incorporation Near the Grain Boundary on Yttria-Stabilized Zirconia: A Density Functional Theory Study
Kyeounghak Kim, Wonyoung Lee and Jeong Woo Han


(247z) Combining Spectroscopy Experiments and Molecular Simulation to Determine Structural and Mechanistic Details of Adsorbed Biomolecules
Kayla Sprenger, Tobias Weidner and Jim Pfaendtner
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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