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Title: A big data framework to validate thermodynamic data for chemical species
Authors: Buerger, Philipp
Akroyd, Jethro
Martin, Jacob W.
Kraft, Markus
Keywords: Heat of formation
Enthalpy of formation
Issue Date: 2016
Source: Buerger, P., Akroyd, J., Martin, J. W., & Kraft, M. (2017). A big data framework to validate thermodynamic data for chemical species. Combustion and Flame, 176, 584-591.
Series/Report no.: Combustion and Flame
Abstract: 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.
ISSN: 0010-2180
DOI: 10.1016/j.combustflame.2016.11.006
Schools: School of Chemical and Biomedical Engineering 
Rights: © 2016 The Combustion Institute. This is the author created version of a work that has been peer reviewed and accepted for publication in Combustion and Flame, published by Elsevier on behalf of The Combustion Institute. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document.  The published version is available at: [].
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Journal Articles

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