Nonlinear molecular based modeling of the flash point for application in inherently safer design
| Autor: | Ali Fazeli, Farzane Heidari, Mehdi Bagheri, Mehrdad Bagheri |
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| Rok vydání: | 2012 |
| Předmět: |
Engineering
business.industry General Chemical Engineering Energy Engineering and Power Technology Particle swarm optimization Feature selection Process design Management Science and Operations Research Work in process Machine learning computer.software_genre Industrial and Manufacturing Engineering Support vector machine Nonlinear system Control and Systems Engineering SAFER Flash point Biochemical engineering Artificial intelligence Safety Risk Reliability and Quality business computer Food Science |
| Zdroj: | Journal of Loss Prevention in the Process Industries. 25:40-51 |
| ISSN: | 0950-4230 |
| DOI: | 10.1016/j.jlp.2011.06.025 |
| Popis: | New chemical process design strategies utilizing computer-aided molecular design (CAMD) can provide significant improvements in process safety by designing chemicals with required target properties and the substitution of safer chemicals. An important aspect of this methodology concerns the prediction of properties given the molecular structure. This study utilizes one such emerging method for prediction of a hazardous property, flash point (FP), which is in the center of attention in safety studies. Using such a reliable data set comprising 1651 organic and inorganic chemicals, from 79 diverse material classes, and robust dynamic binary particle swarm optimization for the feature selection step resulted in the most efficient molecular features of the FP investigations. Apart from the simple yet precise five-parameter multivariate model, the FP nonlinear behavior was thoroughly investigated by a novel hybrid of particle swarm optimization and support vector regression. Besides, 195 missing experimental FPs of the DIPPR data set are predicted via the presented procedure. |
| Databáze: | OpenAIRE |
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