A systematic method to estimate and validate enthalpies of formation using error-cancelling balanced reactions
Date of Issue2018
School of Chemical and Biomedical Engineering
This paper presents an automated framework that uses overlapping subsets of reference data to systematically derive an informed estimate of the standard enthalpy of formation of chemical species and assess the consistency of the reference data. The theory of error-cancelling balanced reactions (EBRs) is used to calculate estimates of the standard enthalpy of formation. Individual EBRs are identi ed using linear programming. The rst part of the framework recursively identi es multiple EBRs for speci ed target species. A distribution of estimates can then be determined for each species from which an informed estimate of the enthalpy is derived. The second part of the framework iteratively isolates inconsistent reference data and improves the prediction accuracy by excluding such data. The application of the framework is demonstrated for test cases from organic and inorganic chemistry, including transition metal complexes. Its application to a set of 920 carbon, hydrogen and oxygen containing species resulted in a rapid decrease of the mean absolute error for estimates of the enthalpy of formation of each species due to the identi cation and exclusion of inconsistent reference data. Its application to titanium-containing species identi ed that the available reference values of TiOCl and TiO(OH)2.
Enthalpy of Formation
Heat of Formation
Heat of Formation
Combustion and Flame
© 2017 Elsevier. This is the author created version of a work that has been peer reviewed and accepted for publication by Combustion and Flame, Elsevier. 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: [http://dx.doi.org/10.1016/j.combustflame.2017.08.013].