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| Thermophysical Properties for Industrial and Environmental Applications |
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| Objective: |
| Experimentally determine key property data to address high priority industrial and National program goals and for validation of advanced predictive models and theories. |
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| Description: |
| Thermophysical properties information (which includes traditional thermodynamic properties) is vital in design, control, optimization, and innovation for products and production processes ranging from chemicals and materials manufacture to energy. Achieving National goals for sustainable energy independence and addressing the challenges of mitigation and remediation of adverse environmental impacts also rely on trustworthy data for their success. In many cases there is no alternative but experimentation to provide these key data. Also, this experimental competence is vital for validation of the efforts within the Physical and Chemical Properties Division to develop physically based models and simulations to predict properties for systems that currently are not known or for conditions too difficult or expensive to measure. Current and future tasks within this project include: “Alternate Refrigerants”, “Natural Gas Systems”, “Water and Aqueous Systems”, “Targeted Industrial Systems- Ionic Liquids”, “Alternate Fuels”, “Validation of predictive correlations”, and “Thermodynamic and Thermophysical Properties of Biosystems” |
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| Area(s) of Application: |
- Chemical and Allied Products
- Energy
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| Accomplishments: |
- Reference Equations of State: CSTL scientists have expanded the NIST REFPROP (Reference Properties) database to include over 20 new fluids of industrial importance including hydrogen sulfide, carbon monoxide, nitrous oxide, toluene, xenon, and R227ea. New “short-form” equations of state (EOS) for these fluids describe all of the thermodynamic properties using a fixed functional form based on the Helmholtz energy.
- Advanced Propulsion Systems Demand Accurate Property Data: As part of the NASA Space Launch Initiative's Next Generation Launch Technology Program, NASA and engine manufacturers are designing advanced rocket engines that will combust RP-1 fuel. NASA representatives cite a study which concluded that property uncertainties account for 70% of the uncertainty in a portion of the propulsion system design, and that the differences in RP-1 properties from different sources can amount to 5% to 60%. To address the concerns surrounding the accuracy of available thermophysical properties of RP-1, new measurements and models were needed. The measurement program was combined with a modeling effort producing short equations of state and models for the transport properties for each of the 20 key constituents in RP-1. A Helmholtz energy mixture model was developed that is based on the 20 short equations and estimated/predicted interaction parameters. Similarly, a mixture model was developed for the transport properties of RP-1. Both models which have much improved accuracies were implemented in a single program that features a user-friendly REFPROP interface.
- IUPAC Partnership Develops Standards and a Data Retrieval System for Ionic Liquids: Two IUPAC projects have been initiated with CSTL involvement. The first of these is IUPAC project (2002-005-1-100) Thermodynamics of Ionic Liquids, Ionic Liquid Mixtures, and the Development of Standardized Systems. The lack consistent requirements for the publication of thermodynamic data for ionic liquids, has created major barriers to an unambiguous interpretation of the data and a critical evaluation with regard to their uncertainties. This IUPAC task group has convened international discussion: Outcomes have been reported in a special section of the Journal of Chemical and Engineering Data. The second IUPAC project (2003-020-2-100) Ionic Liquids Database is addressing the need for an open-access, public-domain data storage system scoped to cover information pertaining to ionic liquids.
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| Future Plans: |
- Importing the computational engine of REFPROP to the Thermo-Data Engine (TDE), giving TDE the advantage of the inherent thermodynamic consistency of representing properties with EOS versus the present approach of representing different properties with discrete correlations. Models for aqueous (water-based) systems and hydrocarbon mixtures containing hydrogen and helium will also be developed.
- Creating a distributed-access data retrieval system for ionic liquids and their mixtures that encompasses chemical structure, solvent properties, ionic liquids use in synthesis, reviews, reactions and catalysis, manufacturer information, benchmark properties and models, and thermophysical and thermochemical data.
- Modifications that support ionic materials will be applied to the TRC Group's Source Database and to the Guided Data Capture application to facilitate the storage and retrieval of ionic liquids property data.
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| Recent publications: |
- Preface to Special Section: Papers Presented at the Workshop on Ionic Liquids, ICCT, Rostock , Germany , July 28 to August 2, 2002. J. W. Magee, J. Chem. Eng. Data 2003 , 48 , 445.
- Thermodynamic Properties of 1-Butyl-3-methylimidazolium Hexafluorophosphate in the Ideal Gas State . Y.U. Paulechka, G.J. Kabo, A.V. Blokhin, O.A Vydrov, J.W. Magee, and M. Frenkel, J. Chem. Eng. Data 2003 , 48 , 457-462.
- Thermodynamic Properties of 1-Butyl-3-methylimidazolium Hexafluorophosphate in the Condensed State . G. J. Kabo, A. V. Blohkin, Y. U. Paulechka, A. G. Kabo, M. P. Shymanovich, and J. W. Magee, J. Chem. Eng. Data 2004 , 49 , 453-461.
- Physical Property Measurements and a Comprehensive Data Retrieval System for Ionic Liquids. J. W. Magee, G. J. Kabo, and M. Frenkel, ACS Symposium Series , 2004 (in press).
- The Effect of Dissolved Water on the Viscosities of Hydrophobic Ionic Liquids. J. A. Widegren, A. Laesecke, and J. W. Magee, prepared for Chem. Comm.
- Enthalpy of Solution of Potassium Tetrafluoroborate in Water and in Aqueous Sodium Fluoride. Thermodynamic Properties of the Aqueous Tetrafluoroborate Anion and Potassium Tetrafluoroborate. D. G. Archer, prepared for J. Chem. Eng. Data .
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| Other related project work: |
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| External Collaborators: |
- IUPAC Partnership for Ionic Liquids I. M. Abdulagatov (Russian Academy of Sciences), P. C. Andersen (2B Technologies), K. N. Marsh (University of Canterbury, New Zealand), B.-C. Lee ( Hannam University , Korea ), E. M. Saurer ( University of Notre Dame)
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| Principal Investigator:
Joe Magee |
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