2015 AIChE Annual Meeting Proceedings

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

COMSEF Poster session

Chair

Errington, J. R., University at Buffalo

Co-Chair

Gelb, L. D., 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
(247w) Molecular Dynamics Simulation of Lipid Bilalyer Consisting of DPPC and Mppc: Effect of Configuration
(247x) Density Functional Theory Study of CO2 Adsorption on Surface-Modified Graphene with Nitrogen Heterogeneity
(247y) Enhanced Oxygen Incorporation Near the Grain Boundary on Yttria-Stabilized Zirconia: A Density Functional Theory Study
(247z) Combining Spectroscopy Experiments and Molecular Simulation to Determine Structural and Mechanistic Details of Adsorbed Biomolecules
(247aa) Microscopic Diffusion of CO2 in Clay Nanopores
(247s) Rapid Computation of Thermodynamic Properties over a Large Multidimensional Space of Nonbonded Parameters
(247m) Force Field Development of Chloroethenes
(247ab) Mesostructured Self-Assembly of 12-Hydroxystearate in Organic Solvents
(247ac) Online Tools for the Trappe Family of Force Fields
(247ae) Atomistic Simulations of Unfolded and Intrinsically Disordered Proteins
(247af) Unraveling the Dissolution Mechanism of Crystalline Cellulose in Alkaline–Urea Solutions
(247ag) Insight into the Formation Mechanism of Dimethyl Oxalate By Using the DFT Method
(247ah) Molecular Dynamics Simulations Study of Poly(p-phenylene oxide) Based Polymer Membrane for Alkaline Fuel Cells
(247ai) Coarse-Grained Thermodynamic Models for Self and Directed Assembly of Small Ensembles of Colloidal Particles
(247k) Mie Potentials for Phase Equilibria: Application to Ethers and Sulfides
(247aj) Qnpr (Quantitative Nanostructure Property Relationship) Study for Describing Optical Properties of Plasmon Nanomaterials Using 3D Descriptors
(247ak) Self-Assembled Multilayer Stacking of Titanyl Phthalocyanines on Graphene Surface
(247ad) Artificial Neural Network Modeling of Alpha-Alkene Polymerization with Zirconocene/MAO Catalyst
(247al) Still Looking for the Magic Spot: Dispersing Modified Fe2O3 in Lamellar PS-PMMA Diblock Copolymer By Vapor-Annealing Deposition
(247a) Oxidative Coupling of Methane: Descriptors for Activity and Selectivity
(247b) The Effect of Halogenation of Erythrosine B on Amyloid-Beta 40 Oligomer Aggregation and Neurotoxicity in Alzheimer's Disease Using Molecular Modeling
(247d) Entropic and Enthalpic Driving Forces on Morphology in Polymer Grafted Particle Filled Nanocomposites: Integral Equation Theory and Molecular Simulations
(247e) Hybrid Atomistic and Coarse-Grained Molecular Dynamics Simulations of Polyethylene Glycol (PEG) Chains in Explicit Water for Designing Peg Based Biomaterials
(247c) A New Lattice Monte-Carlo Simulation for the Dielectric Inhomogeneity of Ion-Containing Liquids
(247f) Theoretical Investigation of Thermal Oxidation of Carbon-Coated Aluminum Nanoparticles Using the Reaxff Reactive Force Field
(247g) Exploring of the Pre-Polymerization Coordination of 1-Vinylimidazole
(247h) Local Hydration Structures and Dynamic Properties of Tetra-Alkyl Ammonium Aqueous Solution Systems: An Insight from Molecular Dynamics Simulations
(247i) Assessment and Improvement of Methods for Computing Net Atomic Charges in Periodic and Nonperiodic Materials
(247j) Insight into Selective Catalytic Reduction on Cu-SSZ-13 from Molecular Simulation
(247l) Molecular Modeling of Homogeneous Nucleation of [Bmim+][Cl-] from the Melt
(247n) Molecular Dynamics Simulations of Mixtures of Refrigerants and Deep Eutectic Solvents
(247o) Equilibrium Properties of DNA Confined in Nanochannels: A Monte Carlo Chain Growth Approach
(247p) The Mechanical Property of Dental Resin Composite Consisting of Bisgma and Tegdma Using Molecular Dynamics Simulations
(247q) Transport of Protein Shaped Colloids through Nanopores of Different Shapes
(247r) Molecular Simulation of the Partitioning Phenomena of Oil and Dispersant Components in Air-Seawater-Oil System
(247t) Reaxff Reactive Molecular Dynamics Simulations with Explicit Electrons and Applications to Battery Interfaces