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

Michael L. Greenfield, University of Rhode Island

Co-Chair

Presentations

(321ag) Liquid-Vapor Isotopic Fractionation Factors of Diatomic Fluids. Simulation, Modelling and Comaprison with Experiment
Ariel A. Chialvo, Juske Horita
(321aa) Estimating Molecular Mobility in Amorphous Organic Pharmaceutical Compounds
Chen Mao, Sai P Chamarthy, Yi Ru, Stephen R Byrn, Rodolfo Pinal
(321l) Prediction of N2 and Co2 Gas Hydrate Equilibria
Joseph Amaya, Jae W. Lee, Sangyong Lee
(321au) Statistical Associating Fluid Theory Coupled with Restricted Primitive Model to Represent Brine/Seawater up to High Temperatures and Pressures
Xiaoyan Ji, Hertanto Adidharma
(321e) Describing the Global Thermodynamic Properties of Chain Fluids Using a Crossover Perturbed-Chain Statistical Associating Fluid Theory
Adam Bymaster, Aleksandra Dominik, Walter G. Chapman
(321ak) Revisiting Scaled Particle Theory of the Binary Hard Sphere Fluid
Michael Heying, David Corti
(321ao) Critical Point Calculation of Lennard Jones Pure Fluid and Binary Mixtures
Javier Perez-Pellitero, Philippe M. Ungerer, Gerassimos Orkoulas, Allan D. Mackie
(321al) Phase Behavior of Ionic Fluids in Charged Disordered Media
Ali Reza Mehrabi, Muhammad Sahimi
(321r) Development of Atomistic Force Fields for Binary Mixture Vapor-Liquid Equilibra Calculations
Ganesh Kamath, MaryBeth Helen Ketko, Damien Bernard-Brunel, Jeffrey Potoff
(321m) A Novel Separation Process of Gas Mixtures by Using Tetrahydrofuran (Thf) Clathrate Hydrate
Sachiko Hayashi, Akihiro Yamasaki, Yukio Yanagisawa
(321s) Effect of Torsional Potential on the Phase Behavior of Organic Compounds
Damien Bernard-Brunel, Jeffrey Potoff
(321bc) Volume-Explicit Equation of State for Square-Well Monomers and Chains
Saidu M. Waziri, Nasir M. Tukur, Esam Z. Hamad
(321av) Model for Solubility and Solid Phase Composition in High-Temperature Na2Co3-Na2So4 Solutions
Marta A. Bialik, Peter Sedin, Hans Theliander, Christopher L. Verrill, Nikolai A. DeMartini
(321o) Nanocomposite Materials for High Capacity Hydrogen Storage
Sean Mickey, Yangchuan Xing, Douglas Ludlow
(321bf) Gravitational Stability of Suspensions with a Depletion Attraction
Chanjoong Kim, Yaqian Liu, Angelika Kühnle, Berk Hess, Sonja Viereck, Thomas Danner, David A. Weitz
(321p) Generalization of a Viscosity Model for Liquid Mixtures Using an Artificial Neural Network
Reyna Sánchez-Ramírez, Laura Rosas-Ortiz, Ricardo Macias-Salinas
(321bg) Electrolytes at Equilibrium: Accurate Prediction of Key Thermodynamic, Transport, and Ion Solvation Quantities
Kevin L. Gering
(321an) Modeling of Aqueous Amino Acid and Polypeptide Solutions with Pc-Saft
Luca F. Cameretti, Gabriele Sadowski
(321as) Measurement and Correlation of Partition Coefficients of Sulfur Compounds for Acetonitrile + N-Alkane Systems
Takeshi Furuya, Tetsuya Ishikawa, Toshitaka Funazukuri, Yoshihiro Takebayashi, Satoshi Yoda
(321be) Estimation of Critical Points from the Virial Equation of State
Andrew Schultz, Kenneth Benjamin, David A. Kofke
(321ay) Atomic-Scale Analysis of Silicon Hydride Dissociation on Surfaces of Plasma-Deposited Amorphous Silicon Thin Films
Mayur S. Valipa, Tejinder Singh, Dimitrios Maroudas
(321at) Understanding the Phase Behavior of Aqueous Hydrogen Fluoride Mixture by Incorporating Self and Cross Association Patterns
Barath Baburao, Donald P. Visco
(321ap) The Influence of Ion Polarizability on the Electric Double Layer
Marius M. Hatlo, Leo Lue
(321g) Computing Thermophysical Properties of Aromatic Compounds: Comparison of Theory and Experiment
Mohamad H. Kassaee, David J. Keffer, William V. Steele
(321ax) Equation of State Modeling of Polarizable Dipolar and Quadrupolar Mixtures
Joachim Gross
(321w) Equilibrium Properties from the Crossover Triangular Well Equation of State
Felix F. Betancourt-Cárdenas, Luis Galicia-Luna
(321u) On Solubility Extrema in Solid-Fluid Equilibrium and the Effect on Thermodynamic Modeling
Wei Ren, Aaron Scurto
(321a) An Extended Ceos/ Ae Zero-Pressure Mixing Rule and Its Application to Phase Equilibrium Calculation
Gang (Gary) Xu, David J. Van Peursem, David Bluck
(321ai) Multiplicity of Correlation Functions in Fluids
G.L. Aranovich, Marc D. Donohue
(321aw) Phase Equilibria for Bio-Derived Chemicals
Dung T. Vu, Carl T. Lira, Jarrell R. Elliott, Navin S. Asthana, Aspi K. Kolah, Dennis Miller
(321f) Using Voronoi Tessellations to Measure Coexisting Densities for Molecular Dynamics Simulations
Jared T Fern, David J. Keffer, William V. Steele
(321am) Vapor-Liquid-Liquid Equilibria and Lower Critical Solution Temperatures of Hydrofluorocarbons in Room-Temperature Ionic Liquids
Mark B. Shiflett, Akimichi Yokozeki
(321af) Solubility of Methane in Binary Mixed Solvents (Ethanol+Hexane Andethanol+Cyclohexane)at High Pressures
Chao Hua, Shimin Xu, Xingang Li, Peisheng Ma
(321ad) Transformation of Amorphous Titania to Anatase: Kinetics and Dynamics
Ben McCoy, Giridhar Madras
(321t) Chemicals Regulation and the Integration of Process Safety with Molecular Modeling
Amanda Lewis, Jennifer Wilcox, Nikolas Kazantzis
(321ar) A Conformal Equation of State for Carbon Tetrafluoride and Neopentane from Molecular Simulation
Rolf Lustig
(321az) Predicting the Lennard Jones Melting Point, Infinite Size and Full Potential
Ethan A. Mastny, Juan J. de Pablo
(321b) Chemical Force Microscopy and Ab Initio Calculations: a Molecular Approach for the Design of Surfactants for Pressurized Metered-Dose Inhalers
Robson S. Peguin, Libo Wu, Sandro R. P. da Rocha
(321k) Coarse-Graining and Soft Matter Systems: Bridging the Atomistic-Meso Scales
Joshua D. Moore, Timothy I. Morrow, Keith E. Gubbins
(321n) Basic Study of Hydrogen Storage in Thf/H2 Clathrate Hydrate
Keiichi Ogasawara, Hiroki Yoshida, Tadashi Masuyama, Hideo Tajima, Akihiro Yamasaki, Fumio Kiyono
(321j) Developing a New Equation of State with Non-Quadratic Mixing Rules for Prediction of the Phase Equilibria of Polar and Associated Fluids
Amir Vahid, Fatemesadat Emami, Hamid Reza Rahdar, Farzaneh Feyzi
(321q) Prediction of Global Warming Potentials through Computational Chemistry – Testing Robustness of Methodology through Experimental Comparisons
Paul Blowers, Kyle Marr, Kyle Hollingshead, David Hubler, Ben LaFountain
(321bd) Reliable Computation of Density Roots, Phase Stability and Phase Equilibrium Using Saft Equation of State
Keyur Patel, Aydin Sunol
(321c) Hydrogen Storage by Adsorption Onto Different Activated Carbons
Eric Dumont, Pascaline Pré, Pierre Le Cloirec
(321y) Liquid Densities of Hexane + Benzothiophene Mixtures from 313 to 363 K and up to 25 Mpa
Luis E. Camacho-Camacho, Luis Galicia-Luna
(321ab) Temperature and Pressure Effects on Hydrogen Bonds of Supercritical Water Confined in Carbon Nanotube---a Molecular Dynamics Study
Xiaohua Lu, Qingguo Huang, Qing Shao, Zhenyu Lu, Wei Feng
(321h) Gas Solubility, Diffusivity, and Surface Tensions in Phosphonium-, and Ammonium-Based Room Temperature Ionic Liquids
Prem K. Kilaru, John D. Ferguson, Paul Scovazzo
(321ah) Recent Advances with the Cubic – Plus – Association Equation of State
Georgios K. Folas, Georgios M. Kontogeorgis, Michael L. Michelsen, Erling H. Stenby, Even Solbraa
(321v) Triangular Well Equation of State for Fluid Mixtures
Felix F. Betancourt-Cárdenas, Luis Galicia-Luna
(321ba) Melting Transition in Repulsive Lennard Jones Crystals
Manan Chopra, Ethan A. Mastny, Marcus Mueller, Juan J. de Pablo