Tuesday, November 14, 2006: 6:30 PM-9:00 PM
Grand Ballroom B (Hilton San Francisco)
#321 - Thermodynamics and Transport Properties (Posters) (01A19)
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
CoChair:Bernhardt L. Trout
An Extended Ceos/ Ae Zero-Pressure Mixing Rule and Its Application to Phase Equilibrium Calculation
Gang Xu, David J. Van Peursem, David Bluck
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
Hydrogen Storage by Adsorption Onto Different Activated Carbons
Eric Dumont, Pascaline Pré, Pierre Le Cloirec
Phase Behavior of Ionic Fluids in Disordered Charged Media
Ali Reza Mehrabi, Muhammad Sahimi
Describing the Global Thermodynamic Properties of Chain Fluids Using a Crossover Perturbed-Chain Statistical Associating Fluid Theory
Adam S. Bymaster, Aleksandra Dominik, Walter G. Chapman
Using Voronoi Tessellations to Measure Coexisting Densities for Molecular Dynamics Simulations
Jared T. Fern, David J. Keffer, William V. Steele
Computing Thermophysical Properties of Aromatic Compounds: Comparison of Theory and Experiment
Mohamad H. Kassaee, David J. Keffer, William V. Steele
Gas Solubility, Diffusivity, and Surface Tensions in Phosphonium-, and Ammonium-Based Room Temperature Ionic Liquids
Prem K. Kilaru, Lee Ferguson, Paul Scovazzo
Computer-Aid Simulation of Gas Solubility and Diffusivity in Room Temperature Ionic Liquids – Initial Progress Report for Computer Aided Design of R T I L-Based Separating Agents
Paul Scovazzo, Julie Anderson, Prem K. Kilaru, Gregory Tschumper
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
Coarse-Graining and Soft Matter Systems: Bridging the Atomistic-Meso Scales
Joshua D. Moore, Timothy I. Morrow, Keith E. Gubbins
Prediction of N2 and Co2 Gas Hydrate Equilibria
Joseph Amaya, Jae W. Lee, Sangyong Lee
A Novel Separation Process of Gas Mixtures by Using Tetrahydrofuran (Thf) Clathrate Hydrate
Sachiko Hayashi, Akihiro Yamasaki, Yukio Yanagisawa
Basic Study of Hydrogen Storage in Thf/H2 Clathrate Hydrate
Keiichi Ogasawara, Hiroki Yoshida, Tadashi Masuyama, Hideo Tajima, Akihiro Yamasaki, Fumio Kiyono
Nanocomposite Materials for High Capacity Hydrogen Storage
Sean Mickey, Yangchuan Xing, Douglas K. Ludlow
Generalization of a Viscosity Model for Liquid Mixtures Using an Artificial Neural Network
Reyna Sánchez-Ramírez, Laura Rosas-Ortiz, Ricardo Macias-Salinas
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
Development of Atomistic Force Fields for Binary Mixture Vapor-Liquid Equilibra Calculations
Ganesh Kamath, MaryBeth Helen Ketko, Damien Bernard-Brunel, Jeffrey J. Potoff
Effect of Torsional Potential on the Phase Behavior of Organic Compounds
Damien Bernard-Brunel, Jeffrey J. Potoff
Chemicals Regulation and the Integration of Process Safety with Molecular Modeling
Amanda Lewis, Jennifer Wilcox, Nikolas Kazantzis
On Solubility Extrema in Solid-Fluid Equilibrium and the Effect on Thermodynamic Modeling
Wei Ren, Aaron M. Scurto
Triangular Well Equation of State for Fluid Mixtures
Felix F. Betancourt-Cárdenas, Luis A. Galicia-Luna
Equilibrium Properties from the Crossover Triangular Well Equation of State
Felix F. Betancourt-Cárdenas, Luis A. Galicia-Luna
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 A. Galicia-Luna
Liquid Densities of Hexane + Benzothiophene Mixtures from 313 to 363 K and up to 25 Mpa
Luis E. Camacho-Camacho, Luis A. Galicia-Luna
Simulation of the Frictional Response of Nanoconfined Films
Jerome P. Delhommelle, Caroline Desgranges
Estimating Molecular Mobility in Amorphous Organic Pharmaceutical Compounds
Chen Mao, Sai P Chamarthy, Yi Ru, Stephen R Byrn, Rodolfo Pinal
Temperature and Pressure Effects on Hydrogen Bonds of Supercritical Water Confined in Carbon Nanotube---a Molecular Dynamics Study
Xiao-Hua Lu, Liang-Liang Huang, Qing Shao, Ling-Hong Lu, Xin Feng
The Use of Hard-Core Two-Yukawa Potential in Imac for Prediction of Diffusion Coefficients
Eva M. Martín del Valle, Ruth Gutierrez, Miguel A. Galán
Transformation of Amorphous Titania to Anatase: Kinetics and Dynamics
Ben McCoy, Giridhar Madras
Monte Carlo Simulation of Fluid Systems at Fixed Entropy
William R. Smith, Susana Figueroa-Gerstenmaier, Martin Lisal, Ivo Nezbeda
Solubility of Methane in Binary Mixed Solvents (Ethanol+Hexane Andethanol+Cyclohexane)at High Pressures
Chao Hua Sr., Shimin Xu, Xingang Li Sr., Peisheng Ma Sr.
Liquid-Vapor Isotopic Fractionation Factors of Diatomic Fluids. Simulation, Modelling and Comaprison with Experiment
Ariel A. Chialvo, Juske Horita
Recent Advances with the Cubic – Plus – Association Equation of State
Georgios K. Folas, Georgios M. Kontogeorgis, Michael L. Michelsen, Erling H. Stenby, Even Solbraa
Multiplicity of Correlation Functions in Fluids
Gregory L. Aranovich, Marc D. Donohue
Applications of the Simplified Perturbed-Chain Saft Equation of State
Amra Tihic, Georgios M. Kontogeorgis, Nicolas von Solms, Michael L. Michelsen
Revisiting Scaled Particle Theory of the Binary Hard Sphere Fluid
Michael Heying, David S. Corti
Phase Behavior of Ionic Fluids in Charged Disordered Media
Ali Reza Mehrabi, Muhammad Sahimi
Vapor-Liquid-Liquid Equilibria and Lower Critical Solution Temperatures of Hydrofluorocarbons in Room-Temperature Ionic Liquids
Mark B. Shiflett, Akimichi Yokozeki
Modeling of Aqueous Amino Acid and Polypeptide Solutions with Pc-Saft
Luca F. Cameretti, Gabriele Sadowski
Critical Point Calculation of Lennard Jones Pure Fluid and Binary Mixtures
Javier Perez-Pellitero, Philippe M. Ungerer, Gerassimos Orkoulas, Allan D. Mackie
The Influence of Ion Polarizability on the Electric Double Layer
Marius M. Hatlo, Leo Lue
Ab Initio Monte Carlo Simulations of Fluid Phase Equilibria at Extreme Conditions
Lev Gelb
A Conformal Equation of State for Carbon Tetrafluoride and Neopentane from Molecular Simulation
Rolf Lustig
Measurement and Correlation of Partition Coefficients of Sulfur Compounds for Acetonitrile + N-Alkane Systems
Takeshi Furuya, Tetsuya Ishikawa, Toshitaka Funazukuri, Yoshihiro Takebayashi, Satoshi Yoda
Understanding the Phase Behavior of Aqueous Hydrogen Fluoride Mixture by Incorporating Self and Cross Association Patterns
Barath Baburao, Donald P. Visco Jr.
Statistical Associating Fluid Theory Coupled with Restricted Primitive Model to Represent Brine/Seawater up to High Temperatures and Pressures
Xiaoyan Ji, Hertanto Adidharma
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
Phase Equilibria for Bio-Derived Chemicals
Dung T. Vu, Carl T. Lira, J. Richard Elliott, Navin S. Asthana, Aspi Kolah, Dennis J. Miller
Equation of State Modeling of Polarizable Dipolar and Quadrupolar Mixtures
Joachim Gross
Atomic-Scale Analysis of Silicon Hydride Dissociation on Surfaces of Plasma-Deposited Amorphous Silicon Thin Films
Mayur S. Valipa, Tejinder Singh, Dimitrios Maroudas
Predicting the Lennard Jones Melting Point, Infinite Size and Full Potential
Ethan A. Mastny, Juan J. De Pablo
Melting Transition in Repulsive Lennard Jones Crystals
Manan Chopra, Ethan A. Mastny, Marcus Mueller, Juan J. De Pablo
Equation of State for Lennard-Jones Fluid and Chains in the Npt Ensemble
Nasir M. Tukur, Saidu M. Waziri, Esam Z. Hamad
Volume-Explicit Equation of State for Square-Well Monomers and Chains
Saidu M. Waziri, Nasir M. Tukur, Esam Z. Hamad
Reliable Computation of Density Roots, Phase Stability and Phase Equilibrium Using Saft Equation of State
Keyur Patel, Aydin Sunol
Estimation of Critical Points from the Virial Equation of State
Andrew J. Schultz, Kenneth M. Benjamin, David A. Kofke
Gravitational Stability of Suspensions with a Depletion Attraction
Chanjoong Kim, Yaqian Liu, Angelika Kühnle, Stephan Hess, Sonja Viereck, Thomas Danner, David A. Weitz
Electrolytes at Equilibrium: Accurate Prediction of Key Thermodynamic, Transport, and Ion Solvation Quantities
Kevin L. Gering

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