Specific chemical exergy prediction for biological molecules using hybrid models

• Published in: Chemical engineering science 2021-05, Vol.235, p.116462, Article 116462
• Main Authors: Silva, Suzimara Reis, Bonanato, Gabriel, Costa Jr, Esly Ferreira da, Sarrouh, Boutros, Costa, Andréa Oliveira Souza da
• Format: Article
• Language: English
• Subjects: Biological molecules; Chemical exergy; Enthalpy of combustion; Prediction; Standard entropy
• ISSN: 0009-2509; 1873-4405
• DOI: 10.1016/j.ces.2021.116462

•Pure organic biomolecules enthalpy of combustion and entropy prediction.•Biomolecules and macromolecules chemical exergy prediction from elemental composition.•Protein chemical exergy prediction from aminogram analysis. In this study, hybrid models for specific chemical exergy prediction were proposed for pure organic compounds. The models were designed from the relation between the compounds standard molar chemical exergy and the reaction Gibbs energy and employing a dataset consisting in 178 pure organic compounds. The model performance was compared to available chemical exergy data from literature. Results indicate that chemical exergy for solid and liquid compounds can be estimated by a unified model with a correlation coefficient and average relative error of 99.41% and 2.30% respectively. Moreover, the model applicability was also evaluated for biological macromolecules chemical exergy estimation, comparing predicted values with those commonly used in biotechnological processes exergetic analysis. The obtained results shows that it is possible the use of a hybrid model to describe pure biomolecules and macromolecules chemical exergy.