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| Integrated Dissemination of Physical and Chemical Property Reference Data and Information |
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| Objective: |
| To disseminate evaluated physical and chemical property data through a variety of mechanisms designed to ensure that all customers have access to property information specific to their needs. |
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| Description: |
| Physical and chemical property data are available in a wide variety of sources, including the primary experimental literature, various books and compilations, and many types of reports. These are often hard to locate, not adequately documented, ill suited for modern IT infrastructure, and, unfortunately, extremely difficult for those who need the information to assess in terms of quality. The NIST project includes significant efforts to establish - with domain experts from various scientific disciplines - standards for specification and presentation of numerical data and the metadata (i.e. the data about the data) which allows reliable use of the data. NIST also plays a vital role by collecting data (increasingly via direct input by authors coincident with appearance of the paper in the published literature), evaluating data, and disseminating physical and chemical property information in large, but focused collections. For some users, a few pieces of reliable data are required; others need numbers consistent with a particular consensus standard; still others need large quantities of data - sufficiently comprehensive to allow some estimation of property values for conditions not yet experimentally considered. NIST continues to meet disparate needs of the users: recently web dissemination has made abundant NIST data available to innumerable users and this mode of dissemination will be greatly expanded in the future. Paper tabulations are still available for libraries and PC-based databases as well as calculational codes are provided for embedding in application software widely employed in industry and education. Current and future tasks within this project include: “The NIST Chemistry WebBook”, “TRC SOURCE Database and Data Products”, and “Kinetics/Energetics Database development – the PrIMe Collaboration” |
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| Area(s) of Application: |
- Information Systems and Services
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| Accomplishments: |
- The NIST Chemistry WebBook Goes Multilingual: The NIST Chemistry WebBook, one of the most utilized resources for physical and chemical property information in the world, finds very extensive use in Europe . NIST has collaborated with the EU to translate the WebBook so that users can access it in their native language. NIST has provided the basic text in marked up format so that it can be translated, and the cost of the translation has been borne by the EU. The first results of this are a set of web pages allowing the basic search to be done with instructions and some help in French, Spanish, Czech and Portuguese.
- The IUPAC NIST Chemical Identifier (INChI): The need for a uniform and open standard that unambiguously represents the chemical structure of a substance in a computer interpretable format has long been a challenge facing chemical informatics. A NIST-lead effort conducted in an international collaboration under IUPAC has succeeded in developing such an identifier. The methodology of INChI conforms with the XML standards and the output of the method can be done in XML or in simple text. The IUPAC NIST Chemical Identifier has been released for beta testing.
- ThermoML – an Emerging IUPAC Standard for Thermodynamic Data Communications: ThermoML, a data exchange standard developed under NIST leadership, was accepted as the foundation for the development of the IUPAC standard for thermodynamic data communications. In order to build an infrastructure for the process of global thermodynamic data communication, Guided Data Capture (GDC) software was developed for mass-scale abstraction from the literature of experimental thermophysical and thermochemical property data for organic chemical systems involving one, two and three components, chemical reactions, and chemical equilibria.
- Combustion Simulation Databases for Real Transportation Fuels: A New Community Collaboration: NIST has committed to support a newly formed collaboration, termed PrIMe (for process informatics), in the combustion research community with the goal to create a single common repository for all data characterizing chemical reactions. NIST will participate in developing data exchange standards for the myriad types of information needed in modeling complex reacting systems. This effort also will involve development of IT tools for analyzing data and optimizing models.. The initial PrIMe data depository consists of data from the NIST Chemical Kinetics Database and GRI-Mech 3.0 (a current “standard” model for combustion of small hydrocarbons). The library includes data collections on atomic properties, chemical species, thermodynamics, elementary kinetics, and transport, as well as bibliographic data.
- 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 lead to 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: |
- We will continue working to make the WebBook information publicly available in a variety of languages in standard formatted files.
- INChI will be integrated into the next version of the Chemistry WebBook so that anyone with access to the Internet can make use of this technology.
- ThermoML will be expanded to provide compound identification using the IUPAC-NIST Chemical Identifier (INChI). Recommendations to IUPAC for a formal approval of ThermoML as a new IUPAC standard will be finalized.
- Near-term plans for the Real Fuels project include finalizing data formats, improving data entry, enhancing automated checking of input data, creating robust searching tools, and developing additional infrastructure necessary for collaborative research by PrIMe team members. Launching of the initial PrIMe data repository is anticipated. Longer-term plans include the integration of sophisticated tools that reduce human efforts in model creation and reduction
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| Recent publications: |
- http://kinetics.nist.gov/RealFuels
- 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: |
- ThermoML - Aspentech, U.S.A.; National Engineering Laboratory, U.K.; Fiz Chemie, Germany; Virtual Materials Group, Canada; Korean Institute of Science and Technology Information
- 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:
Michael Frenkel |
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