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Study on Evaluation of Reactive Hazards for Organic Peroxides

Author: XueYan
Tutor: LvZhiGuo; ShiNing
School: Qingdao University of Science and Technology
Course: Chemical processes
Keywords: organic peroxides reactive hazards SADT QSPR C600calorimeter
CLC: O621.2
Type: Master's thesis
Year: 2012
Downloads: 60
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Abstract


Organic peroxides are widely used in the process of production and living, butthey can decompose under low temperature or even lead to run-away reactionsbecause of their instability. Many accidents were caused by organic peroxide bothhome and abroad recent years, so it’s necessary to evaluate the reactive hazards oforganic peroxides. This thesis measured thermal decomposition of9organicperoxides experimentally, and calculated hazardous characteristics among which theSADT was the most important, and established a model to predict SADT usingQSPR method.Heat transfer rate of9organic peroxides were obtained by C600calorimeter atthe range of30to200centigrade. Heat of decomposition, the initial exothermictemperature were calculated, the reaction kinetics were studied. The results showedthat decomposition of the organic peroxides mostly follows first order model withapproximate reaction order of1, however, some of the organic peroxides prefered toautocatalytic model. Self accelerating decomposition temperature (SADT) of theorganic peroxides was derived from the kinetics data using Semenov model. Thecalculated SADT of the organic peroxides was in good agreement with values fromliteratures, it demonstrated that the reaction kinetics fitting and SADT calculating inthis paper were scientific. At the same time, Finite Element Analysis (FEA) was usedto calculate SADT of TBPB as a new method, the result showed good agreementwith values from literatures too.Considering that it’s time and money consuming when testing SADTexperimentally, a new method of calculating SADT using QSPR was performed toestablish a model to predict SADT of organic peroxides. Firstly,44organicperoxides were chosen as the data set, molecular structures were drawn and were optimized using RM1semiempirical quantum mechanical method, this method wasthe most accurate method by far, the purpose of structure-optimizing was to obtainthe most stable conformation that had the lowest enthalpy of formation. Secondly,descriptors were calculated and selected to express the model, a7-parameter modelwas obtained to predict SADT of organic peroxides. At last, testing of the model wasperformed, the result showed that the model was stable and had good predictiveability.

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Properties of organic compounds
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