ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 6. Dynamic Web-Based Data Dissemination through the NIST Web Thermo Tables

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• 作者：Kenneth Kroenlein ; Chris D. Muzny ; Vladimir Diky ; Andrei F. Kazakov ; Robert D. Chirico ; Joseph W. Magee ; Ilmutdin Abdulagatov ; Michael Frenkel
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2011
• 出版时间：June 27, 2011
• 年：2011
• 卷：51
• 期：6
• 页码：1506-1512
• 全文大小：930K
• 年卷期：v.51,no.6(June 27, 2011)
• ISSN：1549-960X

文摘

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe the development of a World Wide Web-based interface to TDE evaluations of pure compound properties, including critical properties, phase boundary equilibria (vapor pressures, sublimation pressures, and crystal鈥搇iquid boundary pressures), densities, energetic properties, and transport properties. This includes development of a system for caching evaluation results to maintain high availability and an advanced window-in-window interface that leverages modern Web-browser technologies. Challenges associated with bringing the principal advantages of the TDE technology to the Web are described, as are compromises to maintain general access and speed of interaction while remaining true to the tenets of dynamic data evaluation. Future extensions of the interface and associated Web-services are outlined.