Literature DB >> 17518462

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 2. Equations of state on demand and dynamic updates over the web.

Vladimir Diky1, Chris D Muzny, Eric W Lemmon, Robert D Chirico, Michael Frenkel.   

Abstract

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. The present paper describes two major software enhancements to TDE: (1) generation of equation of state (EOS) representations on demand and (2) establishment of a dynamically updated experimental data resource for use in the critical evaluation process. Four EOS formulations have been implemented in TDE for on-demand evaluation: the volume translated Peng-Robinson, modified Sanchez-Lacombe, PC-SAFT, and Span Wagner EOS. The equations are fully described with their general application. The class structure of the program is described with particular emphasis on special features required to implement an equation, such as an EOS, that represents multiple properties simultaneously. Full implementation of the dynamic data evaluation concept requires that evaluations be based on an up-to-date "body of knowledge" or, in the case of TDE, an up-to-date collection of experimental results. A method to provide updates through the World Wide Web is described that meets the challenges of maintenance of data integrity with full traceability. Directions for future enhancements are outlined.

Year:  2007        PMID: 17518462     DOI: 10.1021/ci700071t

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


  3 in total

1.  Validation of thermophysical data for scientific and engineering applications.

Authors:  Vladimir Diky; Ala Bazyleva; Eugene Paulechka; Joseph W Magee; Vikina Martinez; Demian Riccardi; Kenneth Kroenlein
Journal:  J Chem Thermodyn       Date:  2019       Impact factor: 3.178

2.  Experimental triplet and quadruplet fluctuation densities and spatial distribution function integrals for liquid mixtures.

Authors:  Elizabeth A Ploetz; Paul E Smith
Journal:  J Chem Phys       Date:  2015-03-07       Impact factor: 3.488

3.  Web Thermo Tables - an On-Line Version of the TRC Thermodynamic Tables.

Authors:  Andrei Kazakov; Chris D Muzny; Robert D Chirico; Vladimir V Diky; Michael Frenkel
Journal:  J Res Natl Inst Stand Technol       Date:  2008-08-01
  3 in total

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