%0 Journal Article %1 lemmon2007 %A Diky, Vladimir %A Muzny, Chris D. %A Lemmon, Eric W. %A Chirico, Robert D. %A Frenkel, Michael %D 2007 %J Journal of Chemical Information and Modeling %K 2007 equation-of-state software %N 4 %P 1713-1725 %R 10.1021/ci700071t %T ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 2. Equations of State on Demand and Dynamic Updates over the Web %U http://dx.doi.org/10.1021/ci700071t %V 47 %X 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.

@article{lemmon2007, 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. }, added-at = {2011-06-16T14:15:08.000+0200}, author = {Diky, Vladimir and Muzny, Chris D. and Lemmon, Eric W. and Chirico, Robert D. and Frenkel, Michael}, biburl = {https://www.bibsonomy.org/bibtex/2beafd3a6b113ee256d90897f677188b5/thorade}, description = {ThermoData Engine (TDE):  Software Implementation of the Dynamic Data Evaluation Concept. 2. Equations of State on Demand and Dynamic Updates over the Web - Journal of Chemical Information and Modeling (ACS Publications)}, doi = {10.1021/ci700071t}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ci700071t}, interhash = {02ca14745684e2284dd87aa1f3bd863f}, intrahash = {beafd3a6b113ee256d90897f677188b5}, journal = {Journal of Chemical Information and Modeling}, keywords = {2007 equation-of-state software}, note = {PMID: 17518462}, number = 4, pages = {1713-1725}, timestamp = {2011-06-16T14:15:08.000+0200}, title = {ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 2. Equations of State on Demand and Dynamic Updates over the Web}, url = {http://dx.doi.org/10.1021/ci700071t}, volume = 47, year = 2007 }