Thermodynamics and Transport Properties | |||
| Session 321 - 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 | ||
| CoChair: | Bernhardt L. Trout | ||
| 321a | An Extended Ceos/ Ae Zero-Pressure Mixing Rule and Its Application to Phase Equilibrium Calculation Gang Xu, David J. Van Peursem, David Bluck | ||
| 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 | ||
| 321c | Hydrogen Storage by Adsorption Onto Different Activated Carbons Eric Dumont, Pascaline Pré, Pierre Le Cloirec | ||
| 321d | Phase Behavior of Ionic Fluids in Disordered Charged Media Ali Reza Mehrabi, Muhammad Sahimi | ||
| 321e | 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 | ||
| 321f | Using Voronoi Tessellations to Measure Coexisting Densities for Molecular Dynamics Simulations Jared T. Fern, David J. Keffer, William V. Steele | ||
| 321g | Computing Thermophysical Properties of Aromatic Compounds: Comparison of Theory and Experiment Mohamad H. Kassaee, David J. Keffer, William V. Steele | ||
| 321h | Gas Solubility, Diffusivity, and Surface Tensions in Phosphonium-, and Ammonium-Based Room Temperature Ionic Liquids Prem K. Kilaru, Lee Ferguson, Paul Scovazzo | ||
| 321i | 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 | ||
| 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 | ||
| 321k | Coarse-Graining and Soft Matter Systems: Bridging the Atomistic-Meso Scales Joshua D. Moore, Timothy I. Morrow, Keith E. Gubbins | ||
| 321l | Prediction of N2 and Co2 Gas Hydrate Equilibria Joseph Amaya, Jae W. Lee, Sangyong Lee | ||
| 321m | A Novel Separation Process of Gas Mixtures by Using Tetrahydrofuran (Thf) Clathrate Hydrate Sachiko Hayashi, Akihiro Yamasaki, Yukio Yanagisawa | ||
| 321n | Basic Study of Hydrogen Storage in Thf/H2 Clathrate Hydrate Keiichi Ogasawara, Hiroki Yoshida, Tadashi Masuyama, Hideo Tajima, Akihiro Yamasaki, Fumio Kiyono | ||
| 321o | Nanocomposite Materials for High Capacity Hydrogen Storage Sean Mickey, Yangchuan Xing, Douglas K. Ludlow | ||
| 321p | Generalization of a Viscosity Model for Liquid Mixtures Using an Artificial Neural Network Reyna Sánchez-Ramírez, Laura Rosas-Ortiz, Ricardo Macias-Salinas | ||
| 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 | ||
| 321r | Development of Atomistic Force Fields for Binary Mixture Vapor-Liquid Equilibra Calculations Ganesh Kamath, MaryBeth Helen Ketko, Damien Bernard-Brunel, Jeffrey J. Potoff | ||
| 321s | Effect of Torsional Potential on the Phase Behavior of Organic Compounds Damien Bernard-Brunel, Jeffrey J. Potoff | ||
| 321t | Chemicals Regulation and the Integration of Process Safety with Molecular Modeling Amanda Lewis, Jennifer Wilcox, Nikolas Kazantzis | ||
| 321u | On Solubility Extrema in Solid-Fluid Equilibrium and the Effect on Thermodynamic Modeling Wei Ren, Aaron M. Scurto | ||
| 321v | Triangular Well Equation of State for Fluid Mixtures Felix F. Betancourt-Cárdenas, Luis A. Galicia-Luna | ||
| 321w | Equilibrium Properties from the Crossover Triangular Well Equation of State Felix F. Betancourt-Cárdenas, Luis A. 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 A. Galicia-Luna | ||
| 321y | Liquid Densities of Hexane + Benzothiophene Mixtures from 313 to 363 K and up to 25 Mpa Luis E. Camacho-Camacho, Luis A. Galicia-Luna | ||
| 321z | Simulation of the Frictional Response of Nanoconfined Films Jerome P. Delhommelle, Caroline Desgranges | ||
| 321aa | Estimating Molecular Mobility in Amorphous Organic Pharmaceutical Compounds Chen Mao, Sai P Chamarthy, Yi Ru, Stephen R Byrn, Rodolfo Pinal | ||
| 321ab | Temperature and Pressure Effects on Structural Properties of Supercritical Water Molecules Confined in Carbon Nanotube---a Molecular Dynamics Study Xiao-Hua Lu, Liang-Liang Huang, Qing Shao, Ling-Hong Lu, Xin Feng | ||
| 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. Galán | ||
| 321ad | Transformation of Amorphous Titania to Anatase: Kinetics and Dynamics Ben McCoy, Giridhar Madras | ||
| 321ae | Monte Carlo Simulation of Fluid Systems at Fixed Entropy William R. Smith, Susana Figueroa-Gerstenmaier, Martin Lisal, Ivo Nezbeda | ||
| 321af | 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. | ||
| 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 Gregory 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 | ||
| 321ak | Revisiting Scaled Particle Theory of the Binary Hard Sphere Fluid Michael Heying, David S. Corti | ||
| 321al | Phase Behavior of Ionic Fluids in Charged Disordered Media Ali Reza Mehrabi, Muhammad Sahimi | ||
| 321am | Vapor-Liquid-Liquid Equilibria and Lower Critical Solution Temperatures of Hydrofluorocarbons in Room-Temperature Ionic Liquids Mark B. Shiflett, Akimichi Yokozeki | ||
| 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 | ||
| 321ap | The Influence of Ion Polarizability on the Electric Double Layer Marius M. Hatlo, Leo Lue | ||
| 321aq | Ab Initio Monte Carlo Simulations of Fluid Phase Equilibria at Extreme Conditions Lev Gelb | ||
| 321ar | A Conformal Equation of State for Carbon Tetrafluoride and Neopentane from Molecular Simulation Rolf Lustig | ||
| 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 | ||
| 321at | Understanding the Phase Behavior of Aqueous Hydrogen Fluoride Mixture by Incorporating Self and Cross Association Patterns Barath Baburao, Donald P. Visco Jr. | ||
| 321au | Statistical Associating Fluid Theory Coupled with Restricted Primitive Model to Represent Brine/Seawater up to High Temperatures and Pressures Xiaoyan Ji, Hertanto Adidharma | ||
| 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 | ||
| 321aw | Phase Equilibria for Bio-Derived Chemicals Dung T. Vu, Carl T. Lira, J. Richard Elliott, Navin S. Asthana, Aspi Kolah, Dennis J. Miller | ||
| 321ax | Equation of State Modeling of Polarizable Dipolar and Quadrupolar Mixtures Joachim Gross | ||
| 321ay | Atomic-Scale Analysis of Silicon Hydride Dissociation on Surfaces of Plasma-Deposited Amorphous Silicon Thin Films Mayur S. Valipa, Tejinder Singh, Dimitrios Maroudas | ||
| 321az | Predicting the Lennard Jones Melting Point, Infinite Size and Full Potential Ethan A. Mastny, Juan J. De Pablo | ||
| 321ba | Melting Transition in Repulsive Lennard Jones Crystals Manan Chopra, Ethan A. Mastny, Marcus Mueller, Juan J. De Pablo | ||
| 321bb | Equation of State for Lennard-Jones Fluid and Chains in the Npt Ensemble Nasir M. Tukur, Saidu M. Waziri, Esam Z. Hamad | ||
| 321bc | Volume-Explicit Equation of State for Square-Well Monomers and Chains Saidu M. Waziri, Nasir M. Tukur, Esam Z. Hamad | ||
| 321bd | Reliable Computation of Density Roots, Phase Stability and Phase Equilibrium Using Saft Equation of State Keyur Patel, Aydin Sunol | ||
| 321be | Estimation of Critical Points from the Virial Equation of State Andrew J. Schultz, Kenneth M. Benjamin, David A. Kofke | ||
| 321bf | Gravitational Stability of Suspensions with a Depletion Attraction Chanjoong Kim, Yaqian Liu, Angelika Kühnle, Stephan 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 | ||
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