自催化反应速率方程的导出途径及其在含能材料热行为研究中的应用

Derived Ways of the Rate Equations of Autocatalytic Reaction and Their Application in Thermal Behavior Study of Energetic Materials

提出了经验级数自催化反应速率方程和13个派生式的导出途径。导出了描述自催化反应速率曲线特性[αmax和(dα/dt)max]的方程和反应进度(α)随时间(t)和温度(T)变化的方程。编制了计算自催化反应动力学参数(E、A或E1、A1、E2、A2)、经验级数(m、n、p)和αmax、(dα/dt)max值的计算机程序。提出了描述六硝基六氮杂异伍兹烷(HNIW)自催化分解反应的速率方程和硝化棉(NC)(12.82%、12.97%、13.54%、13.61%、13.86%、13.88%、14.14%N)自催化分解反应的动力学参数——催化系数Kcat、速率曲线特性参数和α随t变化的方程。

The derived ways of empiric-order autocatalytic reaction rate equation and its thirteen derived formulae were presented The equation of rate curve characteristics Eamax and （da/dt） max and the equation of change in reaction extent （a） with time （t） and temperature （T） describing the autocatalytic reaction were derived. The computer program of calculating the kinetic parameters （E, A or E1, A1, E2, A2） and empiric-order （m, n, p） of autocatalytic reaction and the values of max and （da/dt） max was written. The rate equation describing the autocatalytic decomposition reaction of hexanitrohexaazaisowurtzitane （HNIW） and the kinetic parameters, catalytic coefficient Kcat, rate curve characteristic parameters and the equation of change in a with t describing the autocatalytic decomposition reaction of nitrocellulose （NC） （ 12.82%, 12.97%, 13.54%, 13.61%, 13.88%, 14.14 % N ） were presented.