An Extended Ceos/ Ae Zero-Pressure Mixing Rule and Its Application to Phase Equilibrium Calculation
Gang Xu1, David J. Van Peursem1 and David Bluck2, (1)Thermodynamic, Invensys/SimSci-Esscor, 26561 Rancho Parkway South, Suite 100, Lake Forest, CA 92630, (2)IPS, Invensys/SimSci-Esscor, 26561 Rancho Parkway South, Suite 100, Lake Forest, CA 92630 |
Chemical Force Microscopy and Ab Initio Calculations: a Molecular Approach for the Design of Surfactants for Pressurized Metered-Dose Inhalers
Robson S. Peguin, ChE, Wayne State University, 5050 Anthony Wayne Dr., Detroit, MI 48202, Libo Wu, Chemical Engineering and Materials Science, Wayne State University, Room No. 1133 Eng, 5050 Anthony Wayne Drive, Detroit, MI 48202 and Sandro R. P. Da Rocha, Wayne State University, Dept. of Chemical Engineering and Materials Science, 5050 Anthony Wayne Drive, Detroit, MI 48202 |
Hydrogen Storage by Adsorption Onto Different Activated Carbons
Eric Dumont1, Pascaline Pré1 and Pierre Le Cloirec2, (1)UMR CNRS 6144 GEPEA, Ecole des Mines de Nantes, 4 Rue Alfred Kastler BP 20722, 44307, Nantes Cedex 3, France, (2)Ecole de Chimie de Rennes, Avenue du Général Leclerc, 35700 Rennes, France |
Phase Behavior of Ionic Fluids in Disordered Charged Media
Ali Reza Mehrabi and Muhammad Sahimi, Chemical Engineering, University of Southern California, Los Angeles, CA 90089-1211 |
Describing the Global Thermodynamic Properties of Chain Fluids Using a Crossover Perturbed-Chain Statistical Associating Fluid Theory
Adam S. Bymaster, Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main, Houston, TX 77005, Aleksandra Dominik, Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main Street, Houston, TX 77005 and Walter G. Chapman, Rice University, 6100 Main St., Houston, TX 77096 |
Using Voronoi Tessellations to Measure Coexisting Densities for Molecular Dynamics Simulations
Jared T. Fern, Physical Properties Research Facility, The University of Tennessee, 327 Dougherty Engineering Bldg., 1512 Middle Drive, University of Tennessee, Knoxville, Knoxville, TN 37831-6273, David J. Keffer, The University of Tennessee, 617 Dougherty Hall Dougherty Hall, Knoxville, TN 37996-2200 and William V. Steele, ORNL/Chemical Engineering, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6181 |
Computing Thermophysical Properties of Aromatic Compounds: Comparison of Theory and Experiment
Mohamad H. Kassaee, University of Tennessee, 1700 W. Clinch Ave, Apt 505, Knoxville, TN 37916, David J. Keffer, The University of Tennessee, 617 Dougherty Hall Dougherty Hall, Knoxville, TN 37996-2200 and William V. Steele, ORNL/Chemical Engineering, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6181 |
Gas Solubility, Diffusivity, and Surface Tensions in Phosphonium-, and Ammonium-Based Room Temperature Ionic Liquids
Prem K. Kilaru, Lee Ferguson and Paul Scovazzo, Chemical Engineering, The University of Mississippi, 134 Anderson Hall, University, MS 38677 |
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 Scovazzo1, Julie Anderson2, Prem K. Kilaru1 and Gregory Tschumper2, (1)Chemical Engineering, The University of Mississippi, 134 Anderson Hall, University, MS 38677, (2)Chemistry and Bio-Chemistry, The University of Mississippi, 134 Anderson Hall, University, MS 38677 |
Developing a New Equation of State with Non-Quadratic Mixing Rules for Prediction of the Phase Equilibria of Polar and Associated Fluids
Amir Vahid1, Fatemesadat Emami2, Hamid Reza Rahdar2 and Farzaneh Feyzi2, (1)Chemical and Biomolecular Engineering, University of Akron, Akron, OH 44325-3906, (2)Chemical Engineering, Iran University of Science and Technology, Tehran, 16846-13114, Iran |
Coarse-Graining and Soft Matter Systems: Bridging the Atomistic-Meso Scales
Joshua D. Moore, Timothy I. Morrow and Keith E. Gubbins, Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina State University, 911 Partners Way, Box 7905, Raleigh, NC 27695-7905 |
Prediction of N2 and Co2 Gas Hydrate Equilibria
Joseph Amaya, Chem. & Natural Gas Eng, Texas A&M University-Kingsville, MSC 193, 700 Univrersity Blvd, Kingsville, TX 78363-8202, Jae W. Lee, Department of Chemical Engineering, The City College of New York, 140th street and Convent Ave, New York, NY 10031 and Sangyong Lee, Texas A&M University-Kingsville, MSC 193, 700 Univrersity Blvd, Kingsville, TX 78363-8202 |
A Novel Separation Process of Gas Mixtures by Using Tetrahydrofuran (Thf) Clathrate Hydrate
Sachiko Hayashi1, Akihiro Yamasaki2 and Yukio Yanagisawa1, (1)Environmental Studies, Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa-shi, Chiba, 277-8563, Japan, (2)A.I.S.T, 16-1, Onogawa, Tsukuba, 305-8569, Japan |
Basic Study of Hydrogen Storage in Thf/H2 Clathrate Hydrate
Keiichi Ogasawara1, Hiroki Yoshida2, Tadashi Masuyama2, Hideo Tajima1, Akihiro Yamasaki1 and Fumio Kiyono1, (1)A.I.S.T, 16-1, Onogawa, Tsukuba, Ibaraki 305-8569, Japan, (2)Department of Marine Mineral Resources, Tokai Univ., 3-20-1, Shimizuorido, Shizuoka, 424-8610, Japan |
Nanocomposite Materials for High Capacity Hydrogen Storage
Sean Mickey, University of Missouri-Rolla, 143 Schrenk Hall, 143 Schrenk Hall, Rolla, MO 65409, Yangchuan Xing, University of Missouri-Rolla, 143 Schrenk Hall, 143 Schrenk Hall, Rolla, MO 65401-1230 and Douglas K. Ludlow, University of Missouri-Rolla, 143 Schrenk Hall, Rolla, MO 65401-1230 |
Generalization of a Viscosity Model for Liquid Mixtures Using an Artificial Neural Network
Reyna Sánchez-Ramírez, Metallurgical Engineering Department, Instituto Politécnico Nacional, UPALM, Av. IPN s/n, Col. Lindavista, Mexico, D.F., Mexico, Laura Rosas-Ortiz, Chemical Engineering Department, Instituto Politécnico Nacional, UPALM, Av. IPN s/n, Col. Lindavista, Mexico, D.F., Mexico and Ricardo Macias-Salinas, ESIQIE-Chemical Engineering Dept., Instituto Politécnico Nacional, UPALM, Av. IPN s/n, Col. Lindavista, Mexico, D.F., Mexico |
Prediction of Global Warming Potentials through Computational Chemistry – Testing Robustness of Methodology through Experimental Comparisons
Paul Blowers1, Kyle Marr2, Kyle Hollingshead2, David Hubler2 and Ben LaFountain2, (1)Department of Chemical and Environmental Engineering, University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719, (2)Chem. and Env. Engr., University of Arizona, PO Box 210011, Tucson, AZ 85721-0011, Tucson, AZ 85719 |
Development of Atomistic Force Fields for Binary Mixture Vapor-Liquid Equilibra Calculations
Ganesh Kamath1, MaryBeth Helen Ketko2, Damien Bernard-Brunel3 and Jeffrey J. Potoff3, (1)Chemical Engineering, Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202, (2)Chemical engineering and materials science, Wayne State University, 5050 Anthony Wayne Dr., Detroit, MI 48202, (3)Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202 |
Effect of Torsional Potential on the Phase Behavior of Organic Compounds
Damien Bernard-Brunel and Jeffrey J. Potoff, Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202 |
Chemicals Regulation and the Integration of Process Safety with Molecular Modeling
Amanda Lewis, Jennifer Wilcox and Nikolas Kazantzis, Chemical Engineering, WPI, 100 Institute Rd, Worcester, MA 01609 |
On Solubility Extrema in Solid-Fluid Equilibrium and the Effect on Thermodynamic Modeling
Wei Ren and Aaron M. Scurto, Chemical and Petroleum Engineering & NSF-ERC Center for Environmentally Beneficial Catalysis, University of Kansas, 1530 W. 15th St., 4132 Learned Hall, Lawrence, KS 66045 |
Triangular Well Equation of State for Fluid Mixtures
Felix F. Betancourt-Cárdenas, Laboratorio de Termodinamica, INSTITUTO POLITECNICO NACIONAL-ESIQIE, Lab. Termodinamica, UPALM, Edif. Z, 1er Piso, Sec. 6, Mexico, 07738, Mexico and Luis A. Galicia-Luna, INSTITUTO POLITECNICO NACIONAL-ESIQIE, Lab. Termodinamica, UPALM, Edif. Z, 1er Piso, Sec. 6, Mexico, 07738, Mexico |
Equilibrium Properties from the Crossover Triangular Well Equation of State
Felix F. Betancourt-Cárdenas, Laboratorio de Termodinamica, INSTITUTO POLITECNICO NACIONAL-ESIQIE, Lab. Termodinamica, UPALM, Edif. Z, 1er Piso, Sec. 6, Mexico, 07738, Mexico and Luis A. Galicia-Luna, INSTITUTO POLITECNICO NACIONAL-ESIQIE, Lab. Termodinamica, UPALM, Edif. Z, 1er Piso, Sec. 6, Mexico, 07738, Mexico |
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 and Luis A. Galicia-Luna, INSTITUTO POLITECNICO NACIONAL-ESIQIE, Lab. Termodinamica, UPALM, Edif. Z, 1er Piso, Sec. 6, Mexico, 07738, Mexico |
Liquid Densities of Hexane + Benzothiophene Mixtures from 313 to 363 K and up to 25 Mpa
Luis E. Camacho-Camacho, Laboratorio de Termodinamica, INSTITUTO POLITECNICO NACIONAL-ESIQIE, Lab. Termodinamica, UPALM, Edif. Z, 1er Piso, Sec. 6, Mexico, 07738, Mexico and Luis A. Galicia-Luna, INSTITUTO POLITECNICO NACIONAL-ESIQIE, Lab. Termodinamica, UPALM, Edif. Z, 1er Piso, Sec. 6, Mexico, 07738, Mexico |
Simulation of the Frictional Response of Nanoconfined Films
Jerome P. Delhommelle, Department of Chemical Engineering, University of South Carolina, 301 South Main Street, Columbia, SC 29208 and Caroline Desgranges, Department of Chemical Engineering
, University of South Carolina, 301 South Main Street, Columbia, SC 29208 |
Estimating Molecular Mobility in Amorphous Organic Pharmaceutical Compounds
Chen Mao1, Sai P Chamarthy1, Yi Ru2, Stephen R Byrn1 and Rodolfo Pinal1, (1)Industrial and Physical Pharmacy, Purdue University, 575 Stadium Mall Dr., West Lafayette, IN 47907, (2)School of Technology, Purdue University, 401 N. Grant St., West Lafayette, IN 47907 |
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 and Xin Feng, College of Chemical Engineering, Nanjing University of Technology, Nanjing, 210009, China |
The Use of Hard-Core Two-Yukawa Potential in Imac for Prediction of Diffusion Coefficients
Eva M. Martín del Valle, Ruth Gutierrez and Miguel A. Galán, Department of Chemical Engineering, University of Salamanca, P/ Los Caidos 1-5, Salamanca, Spain |
Transformation of Amorphous Titania to Anatase: Kinetics and Dynamics
Ben McCoy, Chemical Engineering and Materials Science, University of California, Davis, One Shields Avenue, Davis, CA 95616 and Giridhar Madras, Indian Institute of Science, Department of Chemical Engineering, Bangalore, Karnataka 560 012, India |
Monte Carlo Simulation of Fluid Systems at Fixed Entropy
William R. Smith1, Susana Figueroa-Gerstenmaier1, Martin Lisal2 and Ivo Nezbeda2, (1)Faculty of Science, University of Ontario Institute of Technology, 2000 Simcoe St. N., Oshawa, ON L1H7K4, Canada, (2)Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Rozvojova 135, Prague, CZ-165 02, Czech Republic |
Solubility of Methane in Binary Mixed Solvents (Ethanol+Hexane Andethanol+Cyclohexane)at High Pressures
Chao Hua Sr., National Engineering Research Center for Distillation Technology, Tianjin University, Weijin Road 92#, Nankai District, Tianjin, 300072, China, Shimin Xu, National Engineering Research Center for Distillation Technology, Tianjin University, Tianjin, 300072, China, Xingang Li Sr., National Engineering Research Center for Distillation Technology, Tianjin University, Tianjin, AK 300072, China and Peisheng Ma Sr., School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China |
Liquid-Vapor Isotopic Fractionation Factors of Diatomic Fluids. Simulation, Modelling and Comaprison with Experiment
Ariel A. Chialvo, Chemical Science Division, Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831-6110 and Juske Horita, Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6110 |
Recent Advances with the Cubic – Plus – Association Equation of State
Georgios K. Folas1, Georgios M. Kontogeorgis1, Michael L. Michelsen1, Erling H. Stenby1 and Even Solbraa2, (1)Department of Chemical Engineering, Technical University of Denmark, IVC-SEP, Building 229, Lyngby, DK-2800, Denmark, (2)Research and Development Centre, STATOIL ASA, Research and Development Centre, Trondheim, N-7005, Norway |
Multiplicity of Correlation Functions in Fluids
Gregory L. Aranovich and Marc D. Donohue, Chemical & Biomolecular Engineering, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218 |
Applications of the Simplified Perturbed-Chain Saft Equation of State
Amra Tihic, Georgios M. Kontogeorgis, Nicolas von Solms and Michael L. Michelsen, Department of Chemical Engineering, Technical University of Denmark, Kgs. Lyngby, Denmark |
Revisiting Scaled Particle Theory of the Binary Hard Sphere Fluid
Michael Heying, Department of Chemistry, Las Positas College, 3033 Collier Canyon Road, Livermore, CA 94551 and David S. Corti, Purdue University, School of Chemical Engineering, 480 Stadium Mall Drive, West Lafayette, IN 47907-2100 |
Phase Behavior of Ionic Fluids in Charged Disordered Media
Ali Reza Mehrabi and Muhammad Sahimi, Chemical Engineering, University of Southern California, Los Angeles, CA 90089-1211 |
Vapor-Liquid-Liquid Equilibria and Lower Critical Solution Temperatures of Hydrofluorocarbons in Room-Temperature Ionic Liquids
Mark B. Shiflett, Central Research and Development, The DuPont Company, Experimental Station, Wilmington, DE 19880-0304 and Akimichi Yokozeki, DuPont, Fluoroproducts, Wilmington, DE 19880-0711 |
Modeling of Aqueous Amino Acid and Polypeptide Solutions with Pc-Saft
Luca F. Cameretti and Gabriele Sadowski, Biochemical and Chemical Engineering, University of Dortmund, Emil-Figge-Strasse 70, Dortmund, 44141, Germany |
Critical Point Calculation of Lennard Jones Pure Fluid and Binary Mixtures
Javier Perez-Pellitero, ETSEQ, Universitat Rovira i Virgili, Av Països Catalans,26, Tarragona, Catalunya 43007, Spain, Philippe M. Ungerer, Institut Francais du Petrole, 1-4 avenue de Bois Preau, Rueil-Malmaison, 92852, France, Gerassimos Orkoulas, University of California, Los Angeles, Departmet of Chemical and Biomolecular Engineering, 5531 Boelter Hall, Los Angeles, CA 90095-1590 and Allan D. Mackie, Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av dels Paisos Catalans, 26, Tarragona, 43007, Spain |
The Influence of Ion Polarizability on the Electric Double Layer
Marius M. Hatlo, Chemical Engineering, University of Manchester, PO Box 88, Sackville Street, Manchester, M 60 1QD, United Kingdom and Leo Lue, University of Manchester, PO Box 88, Sackville Street, Manchester, M 60 1QD, United Kingdom |
Ab Initio Monte Carlo Simulations of Fluid Phase Equilibria at Extreme Conditions
Lev Gelb, Washington University, Department of Chemistry, Campus Box 1134, Saint Louis, MO 63130 |
A Conformal Equation of State for Carbon Tetrafluoride and Neopentane from Molecular Simulation
Rolf Lustig, Cleveland State University, Chemical and Biomedical Engineering Department, 2121 Euclid Avenue, Stilwell Hall 455, Cleveland, OH 44115 |
Measurement and Correlation of Partition Coefficients of Sulfur Compounds for Acetonitrile + N-Alkane Systems
Takeshi Furuya1, Tetsuya Ishikawa2, Toshitaka Funazukuri2, Yoshihiro Takebayashi1 and Satoshi Yoda1, (1)Nanotechnology Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki, Japan, (2)Department of Applied Chemistry, Institute of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo, Japan |
Understanding the Phase Behavior of Aqueous Hydrogen Fluoride Mixture by Incorporating Self and Cross Association Patterns
Barath Baburao, Tennessee Technological University, Dept. of ChE Box 5013, Cookeville, TN 38505 and Donald P. Visco Jr., Chemical Engineering, Tennessee Technological University, Box 5013, Cookeville, TN 38505 |
Statistical Associating Fluid Theory Coupled with Restricted Primitive Model to Represent Brine/Seawater up to High Temperatures and Pressures
Xiaoyan Ji and Hertanto Adidharma, Soft Materials Laboratory, Department of Chemical and Petroleum Engineering, University of Wyoming, Laramie, WY 82071 |
Model for Solubility and Solid Phase Composition in High-Temperature Na2Co3-Na2So4 Solutions
Marta A. Bialik1, Peter Sedin1, Hans Theliander1, Christopher L. Verrill2 and Nikolai A. DeMartini2, (1)Forest Products and Chemical Engineering, Chalmers University of Technology, Kemivagen 10, Gothenburg, SE 412 96, Sweden, (2)Institute of Paper Science and Technology, Georgia Institute of Technology, 500 10th Street NW, Atlanta, GA 30332-0620 |
Phase Equilibria for Bio-Derived Chemicals
Dung T. Vu1, Carl T. Lira1, J. Richard Elliott2, Navin S. Asthana1, Aspi Kolah1 and Dennis J. Miller1, (1)Michigan State University, 2527 Engineering Building, Department of Chemical Engineering & Material Science, East Lansing, MI 48824, (2)Chemical and Biomolecular Engineering, University of Akron, Akron, OH 44325-3906 |
Equation of State Modeling of Polarizable Dipolar and Quadrupolar Mixtures
Joachim Gross, Separation Technology, Delft University of Technology, Leeghwaterstraat 44, Delft, 2628 CA, Netherlands |
Atomic-Scale Analysis of Silicon Hydride Dissociation on Surfaces of Plasma-Deposited Amorphous Silicon Thin Films
Mayur S. Valipa, Tejinder Singh and Dimitrios Maroudas, University of Massachusetts, Department of Chemical Engineering, Amherst, MA 01003 |
Predicting the Lennard Jones Melting Point, Infinite Size and Full Potential
Ethan A. Mastny, University of Wisconsin - Chemical and Biological Engineering, 1415 Engineering Drive, Madison, WI 53706-1691 and Juan J. De Pablo, Chemical and Biological Engineering, University of Wisconsin - Chemical and Biological Engineering, 1415 Engineering Drive, Madison, WI 53706-1691 |
Melting Transition in Repulsive Lennard Jones Crystals
Manan Chopra1, Ethan A. Mastny2, Marcus Mueller3 and Juan J. De Pablo1, (1)Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706-1691, (2)University of Wisconsin - Chemical and Biological Engineering, 1415 Engineering Drive, Madison, WI 53706-1691, (3)Institut fur Physik, WA 331, Johannes Gutenberg Universitat, Mainz, D-55099, Germany |
Equation of State for Lennard-Jones Fluid and Chains in the Npt Ensemble
Nasir M. Tukur1, Saidu M. Waziri1 and Esam Z. Hamad2, (1)King Fahd University of Petroleum and Minerals, Chemical Engineering Dept, Dhahran, 31261, Saudi Arabia, (2)Research & Development Center, Saudi Aramco, Dhahran, Saudi Arabia |
Volume-Explicit Equation of State for Square-Well Monomers and Chains
Saidu M. Waziri1, Nasir M. Tukur1 and Esam Z. Hamad2, (1)King Fahd University of Petroleum and Minerals, Chemical Engineering Dept, Dhahran, 31261, Saudi Arabia, (2)Research & Development Center, Saudi Aramco, Dhahran, Saudi Arabia |
Reliable Computation of Density Roots, Phase Stability and Phase Equilibrium Using Saft Equation of State
Keyur Patel and Aydin Sunol, Chemical Engineering, University of South Florida, 4202 E. Fowler Ave, ENB 118, Tampa, FL 33620 |
Estimation of Critical Points from the Virial Equation of State
Andrew J. Schultz, Kenneth M. Benjamin and David A. Kofke, Chemical and Biological Engineering, University of Buffalo, 303 Furnas Hall, SUNY at Buffalo, Buffalo, NY 14260 |
Gravitational Stability of Suspensions with a Depletion Attraction
Chanjoong Kim1, Yaqian Liu2, Angelika Kühnle2, Stephan Hess2, Sonja Viereck2, Thomas Danner2 and David A. Weitz1, (1)Dept. of Physics and DEAS, Harvard University, ESL 227, 40 Oxford St., Cambridge, MA 02138, (2)BASF, Ludwigshafen, 67056, Germany |
Electrolytes at Equilibrium: Accurate Prediction of Key Thermodynamic, Transport, and Ion Solvation Quantities
Kevin L. Gering, Idaho National Laboratory, P. O. Box 1625, Idaho Falls, ID 83415-2209 |
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