2015 AIChE Annual Meeting Proceedings

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

COMSEF Poster session

Chair

Jeffrey R. Errington, University at Buffalo

Co-Chair

Lev D. Gelb, University of Texas at Dallas

Presentations

06:00 PM

(247u) Developing Reaxff Force Field to Study Syngas Combustion Kinetics and Extending It for Larger Hydrocarbons
Chowdhury Ashraf, 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, Seung Soon Jang
(247x) Density Functional Theory Study of CO2 Adsorption on Surface-Modified Graphene with Nitrogen Heterogeneity
Geun Sik Lim, Ki Bong Lee, Hyung Chul Ham
(247y) Enhanced Oxygen Incorporation Near the Grain Boundary on Yttria-Stabilized Zirconia: A Density Functional Theory Study
Jeong Woo Han, Kyeounghak Kim, Wonyoung Lee
(247z) Combining Spectroscopy Experiments and Molecular Simulation to Determine Structural and Mechanistic Details of Adsorbed Biomolecules
Kayla Sprenger, Tobias Weidner, Jim Pfaendtner
(247aa) Microscopic Diffusion of CO2 in Clay Nanopores
Hassan AlJama, Chun-Yaung Lu, Jennifer Wilcox
(247s) Rapid Computation of Thermodynamic Properties over a Large Multidimensional Space of Nonbonded Parameters
Levi N. Naden, Michael R. Shirts
(247m) Force Field Development of Chloroethenes
Himanshu Goel, Neeraj Rai
(247ab) Mesostructured Self-Assembly of 12-Hydroxystearate in Organic Solvents
Ryan Gordon, Cameron F. Abrams
(247ac) Online Tools for the Trappe Family of Force Fields
Becky Eggimann, J. Ilja Siepmann
(247ae) Atomistic Simulations of Unfolded and Intrinsically Disordered Proteins
Gül Zerze, Jeetain Mittal
(247af) Unraveling the Dissolution Mechanism of Crystalline Cellulose in Alkaline–Urea Solutions
Pan Chen, Ahmed E. Ismail
(247ag) Insight into the Formation Mechanism of Dimethyl Oxalate By Using the DFT Method
Lixia Ling, Maohong Fan, Baojun Wang
(247ah) Molecular Dynamics Simulations Study of Poly(p-phenylene oxide) Based Polymer Membrane for Alkaline Fuel Cells
Hongchao Pan, Justin B. Hooper, 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, David Ford
(247k) Mie Potentials for Phase Equilibria: Application to Ethers and Sulfides
Jeffrey J. Potoff, Mohammad Barhaghi
(247aj) Qnpr (Quantitative Nanostructure Property Relationship) Study for Describing Optical Properties of Plasmon Nanomaterials Using 3D Descriptors
Shounak Datta, Robert Herring, Mario Eden
(247ak) Self-Assembled Multilayer Stacking of Titanyl Phthalocyanines on Graphene Surface
Lalitasri Ravavarapu, Pabitra Choudhury
(247ad) Artificial Neural Network Modeling of Alpha-Alkene Polymerization with Zirconocene/MAO Catalyst
Nikhil Prakash
(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, Sabrina Pricl
(247a) Oxidative Coupling of Methane: Descriptors for Activity and Selectivity
Gaurav Kumar, Sai Lap Jacky Lau, Michael J. Janik
(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, Seung Soon Jang
(247d) Entropic and Enthalpic Driving Forces on Morphology in Polymer Grafted Particle Filled Nanocomposites: Integral Equation Theory and Molecular Simulations
Tyler B. Martin, 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, Arthi Jayaraman
(247c) A New Lattice Monte-Carlo Simulation for the Dielectric Inhomogeneity of Ion-Containing Liquids
Issei Nakamura, Xiaozheng Duan
(247f) Theoretical Investigation of Thermal Oxidation of Carbon-Coated Aluminum Nanoparticles Using the Reaxff Reactive Force Field
Sungwook Hong, Adri van Duin, Richard Yetter
(247g) Exploring of the Pre-Polymerization Coordination of 1-Vinylimidazole
Asghar Abedini, J. Ryan Hamilton, C. Heath Turner, John W. Whitley, 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, Dmitry Bedrov
(247i) Assessment and Improvement of Methods for Computing Net Atomic Charges in Periodic and Nonperiodic Materials
Nidia Gabaldon Limas, Thomas A. Manz
(247j) Insight into Selective Catalytic Reduction on Cu-SSZ-13 from Molecular Simulation
Christopher Paolucci, Rajamani Gounder, Atish A. Parekh, Ishant Khurana, John R. Di Iorio, Hui Li, Trunojoyo Anggara, William Schneider, Fabio H. Ribeiro, W.N. Delgass, Jeffrey T. Miller
(247l) Molecular Modeling of Homogeneous Nucleation of [Bmim+][Cl-] from the Melt
Yan Shen, Xiaoxia He, Francisco R. Hung, Erik Santiso
(247n) Molecular Dynamics Simulations of Mixtures of Refrigerants and Deep Eutectic Solvents
Rubaiyet Abedin, Francisco R. Hung, John Flake
(247o) Equilibrium Properties of DNA Confined in Nanochannels: A Monte Carlo Chain Growth Approach
Abhiram Muralidhar, Douglas R. Tree, 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, 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, Francisco R. Hung
(247t) Reaxff Reactive Molecular Dynamics Simulations with Explicit Electrons and Applications to Battery Interfaces
Md Mahbubul Islam, Grigory Kolesov, Efthimios Kaxiras, Adri C. T. van Duin