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

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

Chair(s)

Errington, J. R., University at Buffalo

Co-chair(s)

Gelb, L. D., University of Texas at Dallas

COMSEF Poster session

Presentations

6:00 PM
(247e) Hybrid Atomistic and Coarse-Grained Molecular Dynamics Simulations of Polyethylene Glycol (PEG) Chains in Explicit Water for Designing Peg Based Biomaterials
6:00 PM
(247n) Molecular Dynamics Simulations of Mixtures of Refrigerants and Deep Eutectic Solvents
6:00 PM
(247x) Density Functional Theory Study of CO2 Adsorption on Surface-Modified Graphene with Nitrogen Heterogeneity
6:00 PM
(247ae) Atomistic Simulations of Unfolded and Intrinsically Disordered Proteins
6:00 PM
(247ad) Artificial Neural Network Modeling of Alpha-Alkene Polymerization with Zirconocene/MAO Catalyst
6:00 PM
(247a) Oxidative Coupling of Methane: Descriptors for Activity and Selectivity
6:00 PM
(247i) Assessment and Improvement of Methods for Computing Net Atomic Charges in Periodic and Nonperiodic Materials
6:00 PM
(247t) Reaxff Reactive Molecular Dynamics Simulations with Explicit Electrons and Applications to Battery Interfaces
6:00 PM
(247m) Force Field Development of Chloroethenes
6:00 PM
(247k) Mie Potentials for Phase Equilibria: Application to Ethers and Sulfides
6:00 PM
(247f) Theoretical Investigation of Thermal Oxidation of Carbon-Coated Aluminum Nanoparticles Using the Reaxff Reactive Force Field
6:00 PM
(247p) The Mechanical Property of Dental Resin Composite Consisting of Bisgma and Tegdma Using Molecular Dynamics Simulations
6:00 PM
(247z) Combining Spectroscopy Experiments and Molecular Simulation to Determine Structural and Mechanistic Details of Adsorbed Biomolecules
6:00 PM
(247ag) Insight into the Formation Mechanism of Dimethyl Oxalate By Using the DFT Method
6:00 PM
(247d) Entropic and Enthalpic Driving Forces on Morphology in Polymer Grafted Particle Filled Nanocomposites: Integral Equation Theory and Molecular Simulations
6:00 PM
(247l) Molecular Modeling of Homogeneous Nucleation of [Bmim+][Cl-] from the Melt
6:00 PM
(247w) Molecular Dynamics Simulation of Lipid Bilalyer Consisting of DPPC and Mppc: Effect of Configuration
6:00 PM
(247ac) Online Tools for the Trappe Family of Force Fields
6:00 PM
(247ak) Self-Assembled Multilayer Stacking of Titanyl Phthalocyanines on Graphene Surface
6:00 PM
(247h) Local Hydration Structures and Dynamic Properties of Tetra-Alkyl Ammonium Aqueous Solution Systems: An Insight from Molecular Dynamics Simulations
6:00 PM
(247r) Molecular Simulation of the Partitioning Phenomena of Oil and Dispersant Components in Air-Seawater-Oil System
6:00 PM
(247s) Rapid Computation of Thermodynamic Properties over a Large Multidimensional Space of Nonbonded Parameters
6:00 PM
(247ai) Coarse-Grained Thermodynamic Models for Self and Directed Assembly of Small Ensembles of Colloidal Particles
6:00 PM
(247c) A New Lattice Monte-Carlo Simulation for the Dielectric Inhomogeneity of Ion-Containing Liquids
6:00 PM
(247o) Equilibrium Properties of DNA Confined in Nanochannels: A Monte Carlo Chain Growth Approach
6:00 PM
(247y) Enhanced Oxygen Incorporation Near the Grain Boundary on Yttria-Stabilized Zirconia: A Density Functional Theory Study
6:00 PM
(247af) Unraveling the Dissolution Mechanism of Crystalline Cellulose in Alkaline–Urea Solutions
6:00 PM
(247al) Still Looking for the Magic Spot: Dispersing Modified Fe2O3 in Lamellar PS-PMMA Diblock Copolymer By Vapor-Annealing Deposition
6:00 PM
(247b) The Effect of Halogenation of Erythrosine B on Amyloid-Beta 40 Oligomer Aggregation and Neurotoxicity in Alzheimer's Disease Using Molecular Modeling
6:00 PM
(247j) Insight into Selective Catalytic Reduction on Cu-SSZ-13 from Molecular Simulation
6:00 PM
(247u) Developing Reaxff Force Field to Study Syngas Combustion Kinetics and Extending It for Larger Hydrocarbons
6:00 PM
(247ab) Mesostructured Self-Assembly of 12-Hydroxystearate in Organic Solvents
6:00 PM
(247aj) Qnpr (Quantitative Nanostructure Property Relationship) Study for Describing Optical Properties of Plasmon Nanomaterials Using 3D Descriptors
6:00 PM
(247g) Exploring of the Pre-Polymerization Coordination of 1-Vinylimidazole
6:00 PM
(247q) Transport of Protein Shaped Colloids through Nanopores of Different Shapes
6:00 PM
(247aa) Microscopic Diffusion of CO2 in Clay Nanopores
6:00 PM
(247ah) Molecular Dynamics Simulations Study of Poly(p-phenylene oxide) Based Polymer Membrane for Alkaline Fuel Cells

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