SESSION A
Friday, June 9, 2000
Invited Lectures
Majer V. - Thermodynamics of Aqueous Systems over a Wide Range of Temperatures and Pressures
Maurer G. - Chemical and Phase Equilibria - Experiments and Modeling
Smith W.R. - Molecular-Level Simulation of Chemical Reaction and Phase Equilibria:A Practical Engineering Design Tool?
Theodorou D.N. - Property Prediction through Molecular Simulation: Status and Perspectives
Heintz A. - Thermodynamics of Complex Liquid Mixtures Containing Associating Components and Including Reactive Systems. New Theoretical Aspects Supported by Ab Initio Quantum Mechanical Calculations
Posters
Note: Ax*y : A = First Day, x = Topic, y = Poster Serial Number (identical with the board number; contributions are listed in alphabetical order).
A1 -- Aqueous Systems
A1*01 Apelblat A. - Volumetric Properties of Aqueous Lithium Chloride Solutions at Temperatures from 277.15 K to 343.15 K
A1*02 Bergin G., Sandler S.I., Majer V. - Solubility of Polyaromatics in Water as a Function of Temperature
A1*03 Farelo F. - Solid-Liquid Equilibria in the Ternary System KCl - NH4Cl - H2O
A1*04 Hnedkovsky L., Cibulka I. - On the Temperature and Pressure Correlation of Partial Molar Volumes at Infinite Dilution for Aqueous Nonelectrolytes
A1*05 Iliuta M.C., Thomsen K., Rasmussen P. - Modelling of Heavy Metal Salt Solubility Using the Extended UNIQUAC Model
A1*06 Lopes A., Farelo F., Ferra M.I.A. - Activity Coefficients of Sodium Chloride and Potassium Chloride in the Quarternary System NaCl+KCl+Water+Ethanol at 25oC
A1*07 Noll O., Cervos E., Lacombe P., Richon D. - New Group Contribution Equation of State for Modelling Aqueous Macromolecular Solutions
A1*08 Rivas M.A., Rodriguez L., Pereira S.M., Iglesias T.P., Paz Andrade M.I. - Estimation of Chen Model Parameters for the Correlation of Densities of KCl Aqueous Solutions
A1*09 Thomsen K., Rasmussen P. - CO2 Hydrates in Aqueous Electrolyte and Sucrose Solutions
A2 -- Chemical and Phase Equilibria
A2*10 Aim K., Teodorescu M., Wichterle I. - Vapour-Liquid Equilibrium in a Quaternary System with Esterification Reaction: Measurement and Data Correlation
A2*11 Bogdanic G. - Liquid-Liquid Equilibrium Calculations for Polymer Solutions Using GC-Flory EOS
A2*12 Domanska U., Gonzalez J.A., Szurgocinska M. - Solid - Liquid and Liquid - Liquid Equilibria of Binary Mixtures of (Dimethyl Carbonate, or Diethyl Carbonate + n-Alkanes
A2*13 Domanska U., Morawski P. - High Pressure Solid - Liquid Equilibria of Binary Mixtures {n-Alkanes (C18-C28) + MTBE}
A2*14 Fenclova D., Vrbka P., Dohnal V., Rehak K. - Vapor-Liquid Equilibria and Enthalpies of Mixing for Systems with Strong Complex Formation. Chloroform and Halothane with Tetrahydropyran and Piperidine>
A2*15 Hemmingsen P.V., Lovland J. - Solid-Liquid Equilibria in Alkane Systems
A2*16 Jaubert J.N., Benkhedda J., Barth D. - Adsorption desorption of m-xylene on Activated Carbon from Supercritical Carbon Dioxide
A2*17 Louli V., Folas G., Stamataki S., Magoulas K. - Application of SCFE to the Recovery of Antioxidants from Red Grape Marc
A2*18 Malijevska I. - Solid-Liquid Equilibria in Organic Acid Systems
A2*19 Mokbel I., Getachew T., Behar E., Jose J. - Vapor Pressures of Alkylsulfides in Low And Medium Pressure Range: Experimental Results
A2*20 Negadi L., Mokbel I., Kaci A.A., Jose J. - Isothermal Vapor - Liquid Equilibria and Excess Enthalpies of Propyl Ethanoate + Hex-1-yne, + Hex-2-yne or + Hex-3-yne. Measurements and Analysis on the Basis of the Disquac Group Contribution
A2*21 Pappa G.D., Abatzi E., Voutsas E.C., Tassios D.P. - Correlation and Prediction of Liquid-Liquid Equilibria in Polymer Solutions
A2*22 Poot W., de Loos Th.W. - High Pressure Phase Behavior of Methane and Carbon Dioxide with Adamantane and Diamantane
A2*23 Roth M., Jeon Y.-P., Kwon Y.J. - Thermodynamics of Dilute Solutions of Aromatic Hydrocarbons in Carbon Dioxide from Supercritical Fluid Chromatography
A2*24 Rehak K., Reckova; Z., Matous J., Novak J.P., Schmelzer J. - Utilisation of Turbidimetry Methods for Investigation of Liquid - Liquid Equilibria
A2*25 Schmelzer J., Taubert K., Martin A., Meinhardt R. - Phase Equilibria in Systems Containing Phenols, Hydrocarbons and Water
A2*26 Teodorescu M., Persson O., Rasmussen P. - High Pressure Vapour-Liquid Equilibria in Systems Including Dimethyl Ether
A2*27 Tsavas P., Faflia I., Polydorou S., Voutsas E., Magoulas K., Tassios D. - Phase Equilibrium in Mixtures Containing Sugars and Sugaresters: Experimental Measurements and Correlation/Prediction
A2*28 Tuma D., Wagner B., Schneider G.M. - Influence of Solvent, Substituents, and Crystal Structure on the Solubility Behavior of Anthraquinone Dyestuffs in Compressed Gases
A2*29 Vazquez Silva M., Barbosa D. - High Pressure Phase Equilibrium Data for Aromatic Components of Wine: CO2/i-butanol, CO2/i-pentanol
A3 -- Computational Thermodynamics of Real Systems
A3*30 Benzaghou S., Passarello J.P., Tobaly P. - Thermodynamic Representation of Phase Equilibria of Alkanol/Alkane Systems Using a SAFT Approach
A3*31 Boulougouris G., Voutsas E., Economou I., Theodorou D., Tassios D. - Analysis of the Temperature Dependence of Henry's Constant for Water and Non-Polar Solvents: What Can We Get From Experimental Data, Molecular Simulation and Macroscopic Models?
A3*32 Crampon C., Rigal P., Trassy L., Garnier S., Ainous N., Lefevre X., Neau E. - A Predictive Model for Caculating Vapor Pressures of Organic Compounds
A3*33 Dias L.M.S.B., Filipe E.J.M., Calado J.C.G. - Thermodynamics of (Xenon + Methane)
A3*34 Dyekjar J.D., Jonsdottir S.O. - Prediction of Thermodynamic Properties of Polyols and Carbohydrates with QSPR Methods
A3*35 Jonsdottir S.O. - On the basis of UNIQUAC and other Local composition methods
A3*36 Economou I.G., Spyriouni D., Boulougouris G.C., Errington J.R., Panagiotopoulos A.Z., Theodorou D.N. - Advanced Simulation Methodologies for Mixture Phase Equilibrium Calculations
A3*37 Feroiu V., Geana D. - Thermodynamic Property Predictions with a General Cubic Equation of State
A3*38 Gani R., Nielsen T.L., Papaeconomou I., Harper J.M., Harper P.M. - Database and Model Library
A3*39 Geana D. - The Min-Max Formulation of Multiphase Chemical Equilibrium Problem and Stability Analysis
A3*40 Gonzalez D., Cerdeirina C.A., Pardo J.M., Troncoso J., Romaní, L., Carballo E. - Prediction of Thermodynamic Properties of 1-Alcohol + n-Alkane Mixtures by Nitta-Chao Model, Using a Rigorous Characterisation of Functional Groups
A3*41 Goral M., Oracz P., Skrzecz A. - Correlation of Associating Systems by EOS
A3*42 Goral M., Skrzecz A., Bok A. - New Approach of EOS for Verification of VLE Data
A3*43 Gregorowicz J. - Calculations of the Three Phase LLV Equilibria in Asymmetric Nonpolar Mixtures
A3*44 Hujo T., Malijevsky A. - The Bender Equation of State and Virial Coefficients
A3*45 Kudelkova L., Vonka P., Lovland J. - Crossover Cubic Equation of State for Binary Mixtures
A3*46 Nielsen T. L., Gani R. - Generation and Application of Problem Specific Property Models in Process Design
A3*47 Novak J.P., Malijevsky A., Oldrich J., Dedek J. - Calculation of Thermodynamic Processes Using the Bender Equation of State
A3*48 Petkov S., Pfohl O., Brunner G. - PE 2000 allows for the implementation of EOS by users
A3*49 Polishuk I., Wisniak J., Segura H., Yelash L.V., Kraska T. - Investigation of the ability of van der Waals-type and Carnahan-Starling-type Equations of State to Predict Phase Equilibria in Pure Compounds and in Binary Mixtures
A3*50 Sedlbauer J., Majer V. - Predictions of Henry's Constant for Environmental Chemicals at Elevated Temperatures
A3*51 Shapiro A.A., Stenby E.H. - A New Approach to prediction of the Transport Properties: Diagonal Nonequilibrium Thermodynamics
A3*52 Vesovic V. - Computing Transport Properties of supercritical and Petroleum Fluids
A3*53 Wichterle I., Wagner Z. - Generalization of EOS parameters in Some Systems containing CO2 at High Pressures
A3*61 Ehlker G., Pfennig A. - Development of GEQUAC as a New Group-Contribution Method
A4 -- Bio- and Micellar Systems, Interfacial Phenomena
A4*54 Bartovska L., Slabova M. - Surface and Interfacial Phenomena in Ternary Systems of Partially Miscible Components
A4*55 Enders S., Kahl H., Quitzsch K. - Thermodynamics of Carbohydrate Surfactant Containing Systems
A4*56 O'Connell J.P., Mei D. - Molecular Dynamics Simulation of surfactants and aggregates
A4*57 Queimada A.J., Marrucho I.M., Coutinho J.A.P. - Surface tension of heavy n-alkanes: A Corresponding States Model Using a Second Order Perturbation
A4*58 Voutsas E., Flores M.V., Spiliotis N., Halling P.J., Tassios D. - Prediction of Micelle Formation Using UNIFAC Group Contribution Method
A4*59 Schmaeh M., Pfennig A. - New Results of Molecular-Dynamic Simulations of Interfaces with Respect to Mass Transfer
A4*60 Schott R., Pfennig A. - Nano-Droplets Induced by Mass Transfer Result in Instabilities at Interfaces
SESSION B
Saturday, June 10, 2000
Invited Lectures
Brunner G. - Environmental Issues (The Impact of Thermodynamics)
Richon D. - VLE and VLE + PVT Measurements at pressures up to 100 MPa. Experimental Techniques and Discussion
Lovland J. - Thermodynamics of Petroleum Production
Nezbeda I. - Molecular-Based Equations of state: Rigorousness Versus Speculations
Posters
Note: Bx*y : B = Second Day, x = Topic, y = Poster Serial Number (identical with the board number; contributions are listed in alphabetical order)
B1 -- Environmental Issues
B1*01 Derawi S.O., Kontogeorgis G.M., Stenby E.H. - Application of group-Contribution models for octanol-water Partition Coefficient Calculations
B1*02 Lapcik L., Zmeskal O., Kalab M., Kucerik J., Cihlarova Z., Lapcik L. - Study of Thermooxidative Transformation of South-Moravian Lignites
B1*03 Mountouris A., Abatzi E., Tritopoulou E., Voutsas E., Tassios D. - Prediction of the bioconcentration of organic and Inorganic Pollutants
B2 -- Experimental Techniques, Data
B2*04 Abate L., Della Gatta G., Blanco I., Dall'Acqua L., Nowicka B. - Heat Capacities from 180 K, Enthalpies and Entropies of Solid-Solid Transitions and fusion for a series of alkylamides and alkyldiamides
B2*05 Almeida Filho C., Macedo E.A. - Diffusion coefficients of d-Limonene in Supercritical Carbon Dioxide
B2*06 Audonnet F., Padua A.A.H., Grolier J.-P.E. - Density and viscosity of mixtures of hexane and hexanol from 303 to 453 K and up to 50 MPa
B2*07 Bonifacio R., Costa Gomes M.F., Grolier J.-P. - Henry's law constants of hexafluoroethane in water
B2*08 Cerdeirina C.A., Tovar C.A., Gonzalez D., Troncoso J., Carballo E., Romani L. - Isobaric Heat Capacities of Nitromethane + 1-Butanol in the Liquid-Liquid Critical Region
B2*09 Comunas M.J.P., Baylaucq A., Boned C., Fernandez J. - Dynamic viscosity of Two Polyethers and Two Dialkyl Carbonates at High Pressures
B2*10 Comunas M.J.P., Lugo L., Pires P., Lopez E.R., Fernandez J. - Validation and Extension of Calibration Range (278.15 K <=T<= 353.15 K; 0.1 MPa <=p<= 25 MPa) for a Vibrating Densimeter
B2*11 de Cominges B.E., Pineiro M.M., Vijande J., Iglesias T.P., Legido J.L., Paz Andrade M.I. - Excess Molar Volumes Temperature Dependence for the Mixture n-Octane + 1-Octanol
B2*12 Dhima A., Noll O., Valtz A., Richon D. - Solubility of water in Gaseous Methane Near the Hydrate Formation Conditions
B2*13 Dohnal. V., Hovorka S. - Exponential saturator: A novel Gas-Liquid Partitioning Technique for measurement of Large Limiting Activity Coefficients
B2*14 Dohrn R., Heinemann T., Marrucho I., Oliveira N. - Vapor-Phase Thermal Conductivity of cyclopentane, CO2, HFC134a, HFC365mfc and some binary mixtures
B2*15 Friess K., Sipek M., Hynek V., Sysel P., Sindelar V., Kujawski W. - Determination of Transport Parameters of gases and vapours through Polymeric Membranes
B2*16 Hilic S., Boyer S., Padua A.A.H., Grolier J.-P.E. - Interactions between Supercritical Gases and polymers. Swelling and Solubility Measurements
B2*17 Kubicar L., Bohac V. - Transient methods for Measuring Thermophysical Properties of Materials
B2*18 Lugo L., Comunas M.J.P., Lopez E.R., Garcia J., Fernandez J. - (p, Vm, T, x) measurements for Liquid Mixtures of Dimethyl Carbonate with Octane
B2*19 Lugo L., Comunas M.J.P., Lopez E.R., Garcia J., Fernandez J. - Equation of state and Derived Thermodynamic Properties of Two Liquid Alkylcarbonates from 278.15 K to 353.15 K and pressures up to 25 MPa
B2*20 Mascato E., Mosteiro L., Pineiro M.M., de Cominges B.E., Garcia J., Paz Andrade M.I. - Determination of changes of Refractive Indices for the Ternary Mixture Cyclohexane + n-Hexane + 1-Butanol at 298.15 K
B2*21 Mato M.M., Illobre M., Muniz S., Salgado J., Verdes P.V., Legido J.L., Paz Andrade M.I. - Excess Molar Enthalpies at 298.15 k of the Ternary Mixture: 1,2-Dichlorobenzene + Benzene + Chlorohexane
B2*22 Mosteiro L., Mascato E., Real J.N., Rivas M.A., Legido J.L., Iglesias T.P. - Determination of changes of speed of sound and Isentropic Compressibilities on mixing for the Binary Mixtures Carbonate + n-Decane at Several Temperatures
B2*23 Mutelet F., Rogalski M. - New method for Determining the Vapor Pressure of Heavy Compounds
B2*24 Ogawa H.., Audonnet F., Padua A.A.H., Grolier J.-P.E., Randzio S.L., Coxam J.Y. - Calorimetric and PVT measurements of {n-hexane + 1-hexanol} up to 473 K and 20 MPa
B2*25 Prego M., Cabeza O., Carballo E., Franjo C.F., Jimenez E. - Anomalous Electrical Conductivity of Pentanol Isomers
B2*26 Real J.N., Mosteiro L., Pereira S.M., Iglesias T.P., Paz Andrade M.I. - Temperature Dependence of Excess Molar Volumes of Various n-Nonane + Glyme Systems
B2*27 Rohac V., Censky M., Zala D., Ruzicka V., Ruzicka K., Sporka K., Aim K. - Some Properties Along Vapour-Liquid Curve of Two Perhydropolyaromatic Compounds
B2*28 Salgado J., Mato M.M., Galinanes A.V., Carballas T., Legido J.L., Paz Andrade M.I. - A Calorimetric Method to Determine the Maximum Temperature Reached by a Soil During a Wildfire
B2*29 Santana P., Paz Andrade C., Carballo E., Legido J.L., Paz Andrade M.I. - A study on Several Groups Contribution Models of the Binary Systems 1-Chloroalkane + 1-Alkanol
B2*30 Segade L., Franjo C., Garcia-Garabal S., Casas H., Jimenez E., Legido J.L., Paz Andrade M.I. - Excess Molar Enthalpies of Di-n-Butyl Ether + 1-Propanol + Dodecane at 308.15 K
B2*31 Visak Z.P., Ferreira A.G.M., Fonseca I.M.A. - Water + Butylacetate + Methanol: Densities and viscosities at 303.15 K and Atmospheric Pressure.
B2*32 Zabransky M., Ruzicka V. - Database on Heat Capacity of Liquids, Update and Extension
B3 -- Petroleum Fluids
B3*33 Achard C., Viguie J.R., Mutelet F., Rogalski M. - Structure and Molecular Interactions of Petroleum Asphaltenes by Inverse Gas Chromatography
B3*34 Capla L., Buryan P., Jedelsky J., Rottner M., Linek J. - Isothermal measurement on Gas Hydrocarbon Mixtures Using a Vibrating Tube Apparatus
B3*35 Capla L., Havlat M., Rottner M. - Determination of Joule-Thomson Coefficient for the Gas Industry Applications
B3*36 Mirante F.I.C., Coutinho J.A.P. - Prediction of Fuels Cloud Points
B3*37 Rogalska E., Solimando R., Rogalski M. - Formation of Monolayers on the Aqueous Subphase by Polar Componentsof Petroleum Fluids
B3*38 Stachowiak C., Randzio S.L., Grolier J.-P.E. - Calorimetric investigation of Solvent Effects on Heavy Oils and Asphaltenic Mixtures
B3*39 Stamataki S., Magoulas K. - Analysis and evaluation of Constant Volume Depletion Data Inconsistency
B4 -- Molecular-Based Models
B4*40 Aim K., Lisal M., Smith W.R. - Molecular Simulation of Vapour-Liquid Equilibria in Some Binary Systems with Specific Interactions
B4*41 Boublik T., Janecek J. - Cluster Integrals Contributing to the Fourth Virial Coefficient of the Hard Convex Bodies
B4*42 Bumba J., Kolafa J., Malijevsky A. - Entropy Driven Phase Separation for mixtures of Hard Spheres and Global Phase Diagram of Augmented Van der Waals Equation of State
B4*43 Goujon F., Malfreyt P., Boutin A., Fuchs A.H. - Vapour-Liquid Phase Equilibria of Alkanes Using Monte Carlo Simulations with an Explicit Interface
B4*44 Machado J.M.V., Zabaloy M.S., Macedo M.E. - Use of Lennard-Jones Universal Relations for Vapor-Liquid Equilibrium Modelling
B4*45 Veverka J., Malijevsky A. - Towards solving a question of Entropically Driven Fluid-Fluid Phase Equilibria in Highly Asymmetric Hard-Sphere Mixtures.Equation of State Approach
B4*46 Vrestal J., Houserova J., Sob M., Friak M. - First-Principles Calculation Results Implemented in Calculation of Phase Equilibria with s -Phase in Some Cr-Based Systems
B4*47 Yelash L.V., Kraska T. - Simple Molecular Based Equations of State
B4*48 Zabaloy M.S., Machado J.M.V., Macedo M.E. - Description of Viscosities from Molecular Similation Data
B5 -- Advanced Materials, Polymers
B5*49 Abrman P., Sedmidubsky D., Leitner J., Strejc A., Nevriva M. - Heat Capacity of Mixed Oxides in the Systems Bi - Ca - O
B5*50 Boukouvalas C., Katsikaris K., Voutsas E., Tassios D. - Thermodynamic Modeling of Phase Equilibrium in Polymer Blends
B5*51 Kowalewski M., Browarzik D. - Spinodal calculations for Polymer Systems with Continuous Thermodynamics Based on an equation of State
B5*52 Leitner J., Sedmidubsky D., Strejc A., Nevriva M. - Thermodynamic properties of Bi2O3 - CaO b -solid solutions
B5*53 Pouchly J., Zivny A., Sikora A. - Infinite Association Structures and Reversible Gels
B5*54 Spyriouni T., Vergelati C. - Molecular Modelling Study of Binary Blend Compatibility of polyamide 6 and Poly(vinyl acetate) of Different Degrees of Hydrolysis: An Atomistic and Mesoscopic Aproach
B5*55 Sindelar V., Sysel P., Hobzova R., Friess K., Hodek J., Hynek V., Sipek M. - Crossslinked Modified Polyimides for Gas and Vapour Separation
B6 -- Laboratory Presentations
B6*56 Department of Physical Chemistry ICT Prague - Research Activities
B6*57 E. Hala Laboratory of Thermodynamics, ICPF, Prague
B6*58 Laboratory of Thermophysical Properties, University of Santiago de Compostela
