Thermal Hazard Study On Tert-butyl Perbenzoate

Organic peroxide is a common chemical in the industry.In industry production,fire and explosion caused by material thermal self-ignition are quite a lot,leading to a great threat to people's lives and property.As a C kind of organic peroxide,TBPB is a kind of high temperature curing agent of unsaturated polyester,and these products are widely used in glass,steel,paint,adhesive and other unsaturated polyester resin curing process.Some incidents are caused by TBPB in the industry.In order to avoid the occurrence of such accidents and to better assess the risk characteristics of TBPB,it is necessary to study the risk of TBPB.In order to evaluate the thermal hazard of TBPB,this paper adopts the method of combination of experiment and theory.Firstly,in the part of experiment,under five different heating rate,this paper studies the heat flow-temperature relationship of pure TBPB using differential scanning calorimetry?DSC?,to determine the initial exothermic temperature?T₀?,peak temperature?T_P?,thermal decomposition,activation energy?E?and self-accelerating decomposition temperature?SADT?,describing the thermo-kinetic parameters of organic peroxide thermal stability and thermal runaway.Based on the above ideas,this paper uses the Kissinger,Ozawa methods to analyze the experimental data.In order to evaluate the thermal hazard of TBPB more comprehensively,this paper analyzes the influence of acid and alkali solution on the thermal hazard of TBPB.Preparing 3mol·L^-11 1H₂SO₄,and 6 mol·L^-1NaOH solution respectively as acid and alkali contaminants into pure TBPB before testing,the paper analyzes the effects of acid and alkali on the thermal kinetic parameters of TBPB.It was found that the kinetic parameters of TBPB were reduced after the addition of acid,which increased the risk of TBPB,and after adding alkali,the kinetic parameters of TBPB became larger,which reduced the thermal hazard of TBPB.In theoretical research part,this paper uses Gaussian09 software,and chooses density functional theory?DFT?with the B3LYP method in 6-311++G?d?based group,which has better comprehensive performance,then optimized the intermediate,transition state and product geometries,at last go on vibrational frequency analysis.According to the comparison of the energy,the most possible reaction path is confirmed.The reaction heat of TBPB pyrolysis and the maximum decomposition heat per gram of TBPB were calculated,and the thermal hazard of TBPB predicted by the criterion of maximum decomposition heat is high level.After analyzing the TBPB decomposition pathways with acid and alkali solution respectively using the same method by comparing the Gibbs free energy,and further analyzing the effects of acid and alkali to TBPB thermal dynamics,it is found that the heat after the addition of acid was larger than after the addition of alkali.