Project Details:

Recommended Reference Materials for Phase Equilibrium Studie

Project No.:2011-037-2-100
Start date:2012-01-01
End date:0000-00-00
Division:Physical and Biophysical Chemistry Division
Objective:

The objective is to provide lists of recommended reference materials (primarily organics and common gases) with critically evaluated property values for phase equilibrium studies; vapor-liquid (VLE), liquid-liquid (LLE), and solid-liquid (SLE) equilibrium.

Reference materials are long established as necessary for inter-laboratory comparisons and validation of uncertainty claims for instrumentation. Recommendations of materials for physicochemical properties (including a small amount of VLE)1  calorimetry and thermal analysis2  and have been reported. Similar work in the broader field of phase equilibrium studies is lacking. Results of this project will fill this need with results freely available on the Web in a convenient and fully traceable form, as well as in traditional Technical Report format.

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ref 1. IUPAC. Recommended Reference Materials for the Realization of Physicochemical Properties, edited by K. N. Marsh, Blackwell Scientific Publications, Oxford, UK (1987) [ISBN 0-63201-718X].

ref 2. R. Sabbah, An Xu-wu, J.S. Chickos, M.L. Planas Leitão, M.V. Roux, L.A. Torres. Reference materials for calorimetry and differential thermal analysis. Thermochim. Acta 331, 93-204 (1999).

Description:

Outline

1) Query the NIST collection of experimental data to determine systems with extensive, high-quality data for various types of phase equilibrium.

2) Select particular systems for modeling based on the query results. This part will involve significant communication between the committee members, as considerations of data availability and project scope are refined.

Task Group Meeting 1: June 2012 in at the Thermophysical Properties Symposium in Boulder, CO

Meeting Agenda: (1) Discuss results of the data base query (item 1 above), (2) discuss extent of project scope based on data quality and availability, (3) make recommendations for systems to begin data modeling.

3) Fit mathematical models to the selected experimental data and refine the uncertainties.

4) Publish a paper in Pure and Applied Chemistry describing the development of the recommendations. The paper may also highlight areas where new reference quality measurements are needed.

5) Create a website for ready distribution of project results that includes computational tools that will allow researchers to easily calculate the recommended property values based on the developed models. Researchers will not have to program the models themselves. The website will also allow simple updating and future expansion of the project.

Task Group Meeting 2: August 2014 at the Internation Conference on Chemical Thermodynamics in Durban, South Africa 

Meeting Agenda: (1) Discuss status and results of items 4 and 5 above, (2) make final recommendations for article and website functionality, (3) discuss possible future updates to the project.

The NIST data collection (SOURCE) is one of the largest compilations of experimental property data in the world. This archive, which includes uncertainty estimates for all stored data, in combination with data analysis and modeling software,3 including special tools for weighting of vapor-liquid equilibrium data4 provides a strong foundation for specification of reference materials based on data and model quality. The international team of experts that form this Task Group includes journal editors from the three major journals that publish phase equilibrium data (Fluid Phase Equilibrium, The Journal of Chemical Thermodynamics, and Journal of Chemical and Engineering Data), as well as experts in data analysis and modeling.

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ref. 3 (a) M. Frenkel, R. D. Chirico, V. Diky, X. Yan, Q. Dong, C. D. Muzny. ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept.  J. Chem. Inf. Model. 45, 816-838 (2005). (b) V. Diky, R. D. Chirico, A. F. Kazakov, C. D. Muzny, M. Frenkel, M. ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 3: Binary Mixtures. J. Chem. Inf. Model. 49, 503-517 (2009).

ref. 4 J. W. Kang, V. Diky, R. D. Chirico, J. W. Magee, C. D. Muzny, I. Abdulagatov, A. F. Kazakov, M. Frenkel. A Quality Assessment Algorithm for Vapor-Liquid Equilibrium Data. J. Chem. Eng. Data 2010, 55, 3631-3640

Progress:
No progress available.
Chairman: