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Physical Chemistry Division (I)


Number: 2000-027-1-100 (previously known as 121/18/98)

Title: Thermochemical, thermodynamic and transport properties of halogenated organic compounds and mixtures

> 1st Workshop: 15-18 Dec 1999
> 2nd Workshop: 9-11 April 2001

Task Group
J.H. Dymond

Members: D. Richon, U.K. Deiters, A.Heintz and A. Laesecke

Remarks: Expected interaction with the Commission on Solubility Data. An opportunity to develop increased collaboration by use of data dissemination methods, along the lines of ELDATA for example.

Completion Date: 2001 - Project completed

The objective is to consider available experimental data, and encourage new measurement programmes, to develop sets of recommended values for equilibrium thermodynamic and transport properties in the liquid and gaseous states of key halogenated aliphatic organic compounds (halocarbons, ethers and amines) and mixtures, in order to test theoretical models and to improve our understanding of such systems. Background: Research in recent years which has been directed towards finding acceptable alternative refrigerants has shown a lack of available experimental data and limitations in the methods of prediction of relevant properties of these halocompounds and their mixtures. This demonstrates the need for a coordinated effort to achieve a satisfactory understanding of thermodynamic and transport properties of halogenated compounds and their mixtures, generally. Why IUPAC ? The project requires international cooperation, and previous experience in coordinating similar highly-successful projects by members of the Subcommittee on Thermodynamic Data (121/6/83 and 121/16/93) will be very valuable. The project, which will also be of interest to the Commission on Solubility Data, will involve three Workshops (1999, 2001, 2003) to present progress reports, to allow fruitful discussion and to plan future work.

Progress :
The First Workshop was held under the auspices of the IUPAC Commission on Thermodynamics in Pisa, Italy, December 15-18, 1999.

The aims of this Workshop were:

  • to review the available experimental data for these systems (density, speed of sound, vapour pressure, viscosity , thermal conductivity, etc., with the addition of phase equilibria and excess properties for mixtures) in order to identify areas for further study;
  • to consider available methods for thermodynamic modelling, including EOS for pure fluids and mixtures, innovative mixing rules, model intercomparisons, computer simulations and model approaches for the transport properties;
  • to select key systems and topics for collaborative research to be carried out for presentation and discussion of the results at future Workshops.

There were eight invited lectures. In the opening lecture, Prof. J. Gmehling (University of Oldenburg) reviewed the data situation by reference to the information stored in the Dortmund Data Bank and pointed out data gaps and limitations in the temperature range of the data. He also gave results of selected predictive methods for certain properties. Dr. A. Laesecke (NIST, Boulder CO) pointed out the serious discrepancies which existed between different sets of viscosity data reported in the literature for refrigerants and alternative refrigerants, and showed how they arose from failure to apply the correct working equation for the viscometer. He discussed the metrology advances at NIST in viscosity and thermal conductivity measurement and reported results on binary and ternary fluorocarbon mixtures. Prof. M. J. Assael (Aristotle University, Thessaloniki) suggested R135a as a calibrant fluid for such measurements. He reported the temperature and pressure dependence of recent transport property measurements on methane-, ethane- and propane-derived halogenated refrigerants. and described a hard-sphere based scheme for their correlation. Prof. K. Watanabe (Keio University, Yokahama) gave an overview of state-of-the-art thermodynamic property measurement and thermodynamic property modelling of halogenated hydrocarbon refrigerants, with reference to technically-important HFC's and their mixtures and also fluorinated ethers. Dr. J. H. Dymond (University of Glasgow) concentrated on second virial coefficients of halocarbons and the transport properties of the liquids at saturation pressure, pointing out data needs and the degree of success of data correlation with current methods. Dr. S.B. Kiselev (Colorado School of Mines) desribed a new crossover approach for the prediction of thermodynamic and transport properties of pure fluids and binary mixtures in and beyond the critical region. Dr. M. Quintel (University Hospital Mannheim) described the use of perfluorocarbons as artificial oxygen carriers and in liquid ventilation, pointing out that future possible use of these compounds depended on detailed knowledge of their properties. Prof. J.A. Glasysz (Universit�t Erlangen-N�rnberg) illustrated the importance of fluorous compounds in biphasic catalysis, and showed the need for physical property data for the optimum design of these compounds.

Dr. H. V. Kehiaian (University of Paris VII) reported on the IUCODIX Project for the transfer of standardized electronic numerical data files from data generators to data users. The aim of this project is to build on the work of the IUPAC-CODATA Task Group to improve the accessibility of numerical data. This will result in the design and use of standard data formats for the presentation and exchange of numerical data.

There were 30 oral communications, and a poster discussion session for the 30 poster presentations.
The Workshop closed with a round-table discussion to consider the priorities for further research. > View priorites - document entitled International Certificate of Research Needs.

The Proceedings of this Workshop were published as a special issue of Fluid Phase Equilibria, Vol. 174, 1-247 (2000).
> Online journal <http://www.elsevier.com/inca/publications/store/5/0/2/6/8/4/>

This highly successful Workshop, which attracted 90 participants, was excellently organised by Prof. E. Matteoli (Pisa) and his Scientific and Local Organising Committee.

A second Workshop was organized in Paris, 9-11 April 2001, and the proceedings will be published as a special issue of Fluid Phase Equilibria.
For more information, contact Dr. Dominique Richon, CEREP- Ecole des Mines de Paris;
E-mail: [email protected]
Website: http://www-cenerg.ensmp.fr/iupac_paris.wshop

This project was presented at a poster session at the IUPAC Congress/GA July 2001
>view pdf - 17KB<

<Workshop announcement published in Chem. Int. 22(5) 2000>

> Read Workshop report published in Chem. Int. 23(6) 2001

Last update: 29 October 2001

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