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

(321aw) Phase Equilibria for Bio-Derived Chemicals
Dung T. Vu, Carl T. Lira, Jarrell R. Elliott, Navin S. Asthana, Aspi K. Kolah, Dennis Miller
(321n) Basic Study of Hydrogen Storage in Thf/H2 Clathrate Hydrate
Keiichi Ogasawara, Hiroki Yoshida, Tadashi Masuyama, Hideo Tajima, Akihiro Yamasaki, Fumio Kiyono
(321m) A Novel Separation Process of Gas Mixtures by Using Tetrahydrofuran (Thf) Clathrate Hydrate
Sachiko Hayashi, Akihiro Yamasaki, Yukio Yanagisawa
(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
(321am) Vapor-Liquid-Liquid Equilibria and Lower Critical Solution Temperatures of Hydrofluorocarbons in Room-Temperature Ionic Liquids
Mark B. Shiflett, Akimichi Yokozeki
(321at) Understanding the Phase Behavior of Aqueous Hydrogen Fluoride Mixture by Incorporating Self and Cross Association Patterns
Barath Baburao, Donald P. Visco
(321p) Generalization of a Viscosity Model for Liquid Mixtures Using an Artificial Neural Network
Reyna Sánchez-Ramírez, Laura Rosas-Ortiz, Ricardo Macias-Salinas
(321be) Estimation of Critical Points from the Virial Equation of State
Andrew Schultz, Kenneth Benjamin, David A. Kofke
(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
(321au) Statistical Associating Fluid Theory Coupled with Restricted Primitive Model to Represent Brine/Seawater up to High Temperatures and Pressures
Xiaoyan Ji, Hertanto Adidharma
(321r) Development of Atomistic Force Fields for Binary Mixture Vapor-Liquid Equilibra Calculations
Ganesh Kamath, MaryBeth Helen Ketko, Damien Bernard-Brunel, Jeffrey Potoff
(321ba) Melting Transition in Repulsive Lennard Jones Crystals
Manan Chopra, Ethan A. Mastny, Marcus Mueller, Juan J. de Pablo
(321t) Chemicals Regulation and the Integration of Process Safety with Molecular Modeling
Amanda Lewis, Jennifer Wilcox, Nikolas Kazantzis
(321s) Effect of Torsional Potential on the Phase Behavior of Organic Compounds
Damien Bernard-Brunel, Jeffrey Potoff
(321bd) Reliable Computation of Density Roots, Phase Stability and Phase Equilibrium Using Saft Equation of State
Keyur Patel, Aydin Sunol
(321ar) A Conformal Equation of State for Carbon Tetrafluoride and Neopentane from Molecular Simulation
Rolf Lustig
(321ax) Equation of State Modeling of Polarizable Dipolar and Quadrupolar Mixtures
Joachim Gross
(321u) On Solubility Extrema in Solid-Fluid Equilibrium and the Effect on Thermodynamic Modeling
Wei Ren, Aaron Scurto
(321v) Triangular Well Equation of State for Fluid Mixtures
Felix F. Betancourt-Cárdenas, Luis Galicia-Luna
(321w) Equilibrium Properties from the Crossover Triangular Well Equation of State
Felix F. Betancourt-Cárdenas, Luis Galicia-Luna
(321y) Liquid Densities of Hexane + Benzothiophene Mixtures from 313 to 363 K and up to 25 Mpa
Luis E. Camacho-Camacho, Luis Galicia-Luna
(321x) Compressed Liquid Densities for Binary Mixtures of [Emim] Chloride + 1-Butanol from 313 to 363 K and Pressures up to 25 Mpa
Luis E. Camacho-Camacho, Luis Galicia-Luna
(321az) Predicting the Lennard Jones Melting Point, Infinite Size and Full Potential
Ethan A. Mastny, Juan J. de Pablo
(321aa) Estimating Molecular Mobility in Amorphous Organic Pharmaceutical Compounds
Chen Mao, Sai P Chamarthy, Yi Ru, Stephen R Byrn, Rodolfo Pinal
(321z) Simulation of the Frictional Response of Nanoconfined Films
Jerome Delhommelle, Caroline Desgranges
(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
(321ad) Transformation of Amorphous Titania to Anatase: Kinetics and Dynamics
Ben McCoy, Giridhar Madras
(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
(321bf) Gravitational Stability of Suspensions with a Depletion Attraction
Chanjoong Kim, Yaqian Liu, Angelika Kühnle, Berk Hess, Sonja Viereck, Thomas Danner, David A. Weitz
(321bg) Electrolytes at Equilibrium: Accurate Prediction of Key Thermodynamic, Transport, and Ion Solvation Quantities
Kevin L. Gering
(321ap) The Influence of Ion Polarizability on the Electric Double Layer
Marius M. Hatlo, Leo Lue
(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
(321ag) Liquid-Vapor Isotopic Fractionation Factors of Diatomic Fluids. Simulation, Modelling and Comaprison with Experiment
Ariel A. Chialvo, Juske Horita
(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
(321ai) Multiplicity of Correlation Functions in Fluids
G.L. Aranovich, Marc D. Donohue
(321aj) Applications of the Simplified Perturbed-Chain Saft Equation of State
Amra Tihic, Georgios M. Kontogeorgis, Nicolas von Solms, Michael L. Michelsen
(321c) Hydrogen Storage by Adsorption Onto Different Activated Carbons
Eric Dumont, Pascaline Pré, Pierre Le Cloirec
(321ac) The Use of Hard-Core Two-Yukawa Potential in Imac for Prediction of Diffusion Coefficients
Eva M. Martín del Valle, Ruth Gutierrez, Miguel A. Galan
(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
(321d) Phase Behavior of Ionic Fluids in Disordered Charged Media
Ali Reza Mehrabi, Muhammad Sahimi
(321ak) Revisiting Scaled Particle Theory of the Binary Hard Sphere Fluid
Michael Heying, David Corti
(321al) Phase Behavior of Ionic Fluids in Charged Disordered Media
Ali Reza Mehrabi, Muhammad Sahimi
(321f) Using Voronoi Tessellations to Measure Coexisting Densities for Molecular Dynamics Simulations
Jared T Fern, David J. Keffer, William V. Steele
(321an) Modeling of Aqueous Amino Acid and Polypeptide Solutions with Pc-Saft
Luca F. Cameretti, Gabriele Sadowski
(321ao) Critical Point Calculation of Lennard Jones Pure Fluid and Binary Mixtures
Javier Perez-Pellitero, Philippe M. Ungerer, Gerassimos Orkoulas, Allan D. Mackie
(321af) Solubility of Methane in Binary Mixed Solvents (Ethanol+Hexane Andethanol+Cyclohexane)at High Pressures
Chao Hua, Shimin Xu, Xingang Li, Peisheng Ma
(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
(321g) Computing Thermophysical Properties of Aromatic Compounds: Comparison of Theory and Experiment
Mohamad H. Kassaee, David J. Keffer, William V. Steele
(321aq) Ab Initio Monte Carlo Simulations of Fluid Phase Equilibria at Extreme Conditions
Lev Gelb
(321o) Nanocomposite Materials for High Capacity Hydrogen Storage
Sean Mickey, Yangchuan Xing, Douglas Ludlow