A big data framework to validate thermodynamic data for chemical species

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• 作者：Philipp Buerger^a ; Jethro Akroyd^a ; Jacob W. Martin^a ; Markus Kraft ; ^a ; ^b ; ^{mk306@cam.ac.uk}
• 关键词：Enthalpy of formation ; Heat of formation ; Error-cancelling balanced reactions ; Big data ; Validation
• 刊名：Combustion and Flame
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：176
• 期：Complete
• 页码：584-591
• 全文大小：2151 K
• 卷排序：176

文摘

The advent of large sets of chemical and thermodynamic data has enabled the rapid investigation of increasingly complex systems. The challenge, however, is how to validate such large databases. We propose an automated framework to solve this problem by identifying which data are consistent and recommending what future experiments or calculations are required. The framework is applied to validate data for the standard enthalpy of formation for 920 gas-phase species containing carbon, oxygen and hydrogen retrieved from the NIST Chemistry WebBook. The concept of error-cancelling balanced reactions is used to calculate a distribution of possible values for the standard enthalpy of formation of each species. The method automates the identification and exclusion of inconsistent data. We find that this enables the rapid convergence of the calculations towards chemical accuracy. The method can exploit knowledge of the structural similarities between species and the consistency of the data to identify which species introduce the most error and recommend what future experiments and calculations should be considered.