2006 AIChE Annual Meeting

Session: Thermodynamics and Transport Properties (Posters)

Area 1a Poster Session. Contributions in all areas of thermodynamics and transport properties are welcome. Posters can include equations of state, simulations, experiments, and/or theories. Many posters will likely discuss thermodynamics and phase behavior, since slots in those sessions are limited compared to the high demand.

Chair

Greenfield, M. L., University of Rhode Island

Co-Chair

Presentations

(321ag) Liquid-Vapor Isotopic Fractionation Factors of Diatomic Fluids. Simulation, Modelling and Comaprison with Experiment
Chialvo, A. A., Horita, J.
(321aa) Estimating Molecular Mobility in Amorphous Organic Pharmaceutical Compounds
Mao, C., Chamarthy, S. P., Ru, Y., Byrn, S. R., Pinal, R.
(321l) Prediction of N2 and Co2 Gas Hydrate Equilibria
Amaya, J., Lee, J. W., Lee, S.
(321au) Statistical Associating Fluid Theory Coupled with Restricted Primitive Model to Represent Brine/Seawater up to High Temperatures and Pressures
Ji, X., Adidharma, H.
(321e) Describing the Global Thermodynamic Properties of Chain Fluids Using a Crossover Perturbed-Chain Statistical Associating Fluid Theory
Bymaster, A., Dominik, A., Chapman, W. G.
(321ak) Revisiting Scaled Particle Theory of the Binary Hard Sphere Fluid
Heying, M., Corti, D.
(321ao) Critical Point Calculation of Lennard Jones Pure Fluid and Binary Mixtures
Perez-Pellitero, J., Ungerer, P. M., Orkoulas, G., Mackie, A. D.
(321al) Phase Behavior of Ionic Fluids in Charged Disordered Media
Mehrabi, A. R., Sahimi, M.
(321r) Development of Atomistic Force Fields for Binary Mixture Vapor-Liquid Equilibra Calculations
Kamath, G., Ketko, M. H., Bernard-Brunel, D., Potoff, J.
(321m) A Novel Separation Process of Gas Mixtures by Using Tetrahydrofuran (Thf) Clathrate Hydrate
Hayashi, S., Yamasaki, A., Yanagisawa, Y.
(321s) Effect of Torsional Potential on the Phase Behavior of Organic Compounds
Bernard-Brunel, D., Potoff, J.
(321bc) Volume-Explicit Equation of State for Square-Well Monomers and Chains
Waziri, S. M., Tukur, N. M., Hamad, E. Z.
(321av) Model for Solubility and Solid Phase Composition in High-Temperature Na2Co3-Na2So4 Solutions
Bialik, M. A., Sedin, P., Theliander, H., Verrill, C. L., DeMartini, N. A.
(321o) Nanocomposite Materials for High Capacity Hydrogen Storage
Mickey, S., Xing, Y., Ludlow, D.
(321bf) Gravitational Stability of Suspensions with a Depletion Attraction
Kim, C., Liu, Y., Kühnle, A., Hess, B., Viereck, S., Danner, T., Weitz, D. A.
(321p) Generalization of a Viscosity Model for Liquid Mixtures Using an Artificial Neural Network
Sánchez-Ramírez, R., Rosas-Ortiz, L., Macias-Salinas, R.
(321bg) Electrolytes at Equilibrium: Accurate Prediction of Key Thermodynamic, Transport, and Ion Solvation Quantities
Gering, K. L.
(321an) Modeling of Aqueous Amino Acid and Polypeptide Solutions with Pc-Saft
Cameretti, L. F., Sadowski, G.
(321as) Measurement and Correlation of Partition Coefficients of Sulfur Compounds for Acetonitrile + N-Alkane Systems
Furuya, T., Ishikawa, T., Funazukuri, T., Takebayashi, Y., Yoda, S.
(321be) Estimation of Critical Points from the Virial Equation of State
Schultz, A., Benjamin, K., Kofke, D. A.
(321ay) Atomic-Scale Analysis of Silicon Hydride Dissociation on Surfaces of Plasma-Deposited Amorphous Silicon Thin Films
Valipa, M. S., Singh, T., Maroudas, D.
(321at) Understanding the Phase Behavior of Aqueous Hydrogen Fluoride Mixture by Incorporating Self and Cross Association Patterns
Baburao, B., Visco, D. P. Jr.
(321ap) The Influence of Ion Polarizability on the Electric Double Layer
Hatlo, M. M., Lue, L.
(321g) Computing Thermophysical Properties of Aromatic Compounds: Comparison of Theory and Experiment
Kassaee, M. H., Keffer, D. J., Steele, W. V.
(321ax) Equation of State Modeling of Polarizable Dipolar and Quadrupolar Mixtures
Gross, J.
(321w) Equilibrium Properties from the Crossover Triangular Well Equation of State
Betancourt-Cárdenas, F. F., Galicia-Luna, L.
(321u) On Solubility Extrema in Solid-Fluid Equilibrium and the Effect on Thermodynamic Modeling
Ren, W., Scurto, A.
(321a) An Extended Ceos/ Ae Zero-Pressure Mixing Rule and Its Application to Phase Equilibrium Calculation
Xu, G., Van Peursem, D. J., Bluck, D.
(321ai) Multiplicity of Correlation Functions in Fluids
Aranovich, G. L., Donohue, M. D.
(321aw) Phase Equilibria for Bio-Derived Chemicals
Vu, D. T., Lira, C. T., Elliott, J. R., Asthana, N. S., Kolah, A. K., Miller, D.
(321f) Using Voronoi Tessellations to Measure Coexisting Densities for Molecular Dynamics Simulations
Fern, J. T., Keffer, D. J., Steele, W. V.
(321am) Vapor-Liquid-Liquid Equilibria and Lower Critical Solution Temperatures of Hydrofluorocarbons in Room-Temperature Ionic Liquids
Shiflett, M. B., Yokozeki, A.
(321af) Solubility of Methane in Binary Mixed Solvents (Ethanol+Hexane Andethanol+Cyclohexane)at High Pressures
Hua, C., Xu, S., Li, X. Sr., Ma, P. Sr.
(321ad) Transformation of Amorphous Titania to Anatase: Kinetics and Dynamics
McCoy, B., Madras, G.
(321t) Chemicals Regulation and the Integration of Process Safety with Molecular Modeling
Lewis, A., Wilcox, J., Kazantzis, N.
(321ar) A Conformal Equation of State for Carbon Tetrafluoride and Neopentane from Molecular Simulation
Lustig, R.
(321az) Predicting the Lennard Jones Melting Point, Infinite Size and Full Potential
Mastny, E. A., de Pablo, J. J.
(321b) Chemical Force Microscopy and Ab Initio Calculations: a Molecular Approach for the Design of Surfactants for Pressurized Metered-Dose Inhalers
Peguin, R. S., Wu, L., da Rocha, S. R. P.
(321k) Coarse-Graining and Soft Matter Systems: Bridging the Atomistic-Meso Scales
Moore, J. D., Morrow, T. I., Gubbins, K. E.
(321n) Basic Study of Hydrogen Storage in Thf/H2 Clathrate Hydrate
Ogasawara, K., Yoshida, H., Masuyama, T., Tajima, H., Yamasaki, A., Kiyono, F.
(321j) Developing a New Equation of State with Non-Quadratic Mixing Rules for Prediction of the Phase Equilibria of Polar and Associated Fluids
Vahid, A., Emami, F., Rahdar, H. R., Feyzi, F.
(321q) Prediction of Global Warming Potentials through Computational Chemistry – Testing Robustness of Methodology through Experimental Comparisons
Blowers, P., Marr, K., Hollingshead, K., Hubler, D., LaFountain, B.
(321bd) Reliable Computation of Density Roots, Phase Stability and Phase Equilibrium Using Saft Equation of State
Patel, K., Sunol, A.
(321c) Hydrogen Storage by Adsorption Onto Different Activated Carbons
Dumont, E., Pré, P., Le Cloirec, P.
(321y) Liquid Densities of Hexane + Benzothiophene Mixtures from 313 to 363 K and up to 25 Mpa
Camacho-Camacho, L. E., Galicia-Luna, L.
(321ab) Temperature and Pressure Effects on Hydrogen Bonds of Supercritical Water Confined in Carbon Nanotube---a Molecular Dynamics Study
Lu, X., Huang, Q., Shao, Q., Lu, Z., Feng, W.
(321h) Gas Solubility, Diffusivity, and Surface Tensions in Phosphonium-, and Ammonium-Based Room Temperature Ionic Liquids
Kilaru, P. K., Ferguson, J. D., Scovazzo, P.
(321ah) Recent Advances with the Cubic – Plus – Association Equation of State
Folas, G. K., Kontogeorgis, G. M., Michelsen, M. L., Stenby, E. H., Solbraa, E.
(321v) Triangular Well Equation of State for Fluid Mixtures
Betancourt-Cárdenas, F. F., Galicia-Luna, L.
(321ba) Melting Transition in Repulsive Lennard Jones Crystals
Chopra, M., Mastny, E. A., Mueller, M., de Pablo, J. J.