期刊
JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES
卷 65, 期 -, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.jlp.2020.104137
关键词
Flash point; Binary biodiesel mixture; SiRMS; Molecular structure; M-QSPR
资金
- National Program on Key Basic Research Project of China [2017YFC0804801]
- National Natural Science Fund of China [51974165, 21576136]
Biodiesel has already been widely used as an essential renewable and alternative energy. Great attention also has been attracted to its safety issues at the same time. In this paper, a novel mixture Quantitative Structure-Property Relationship model (M-QSPR) was developed to predict the flash points of binary biodiesel mixtures only from their molecular structures. The Simplex Representation of Molecular Structure (SiRMS) descriptors were employed to represent the molecular characteristics of biodiesel mixtures. The genetic algorithm combined with multiple linear regression (GA-MLR) was used to select the most relevant SiRMS descriptors and develop the corresponding MLR model. The resulted model was a two-parameter linear equation, with the mot mean square error and average absolute error of the external test set being of 4.777 and 3.768 K, respectively. The presented model was then rigorously verified by multiple validation methods, and the results showed satisfactory fitness, robustness and predictivity of the model. This study could be reasonably considered to provide a reliable method for predicting the flash points of binary biodiesel mixtures for engineering.
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