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Nonlinear molecular based modeling of the flash point for application in inherently safer design

Bagheri, M ; Sharif University of Technology | 2012

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  1. Type of Document: Article
  2. DOI: 10.1016/j.jlp.2011.06.025
  3. Publisher: 2012
  4. Abstract:
  5. 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
  6. Keywords:
  7. Computer-aided molecular design (CAMD) ; Dynamic binary particle swarm optimization (BPSO) ; Binary particle swarm optimization ; Chemical process design ; Data sets ; Diverse materials ; Flash point (FP) ; Flash points ; Hazardous properties ; In-process ; Inherently safer design ; Molecular based modeling ; Molecular feature ; Multivariate models ; Nonlinear behavior ; PSO hybrid SVR (PSO-SVR) ; QSPR ; Safety studies ; Support vector regressions ; Design ; Feature extraction ; Indicators (chemical) ; Inorganic chemicals ; Organic chemicals ; Particle swarm optimization (PSO)
  8. Source: Journal of Loss Prevention in the Process Industries ; Volume 25, Issue 1 , January , 2012 , Pages 40-51 ; 09504230 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0950423011001069