百菌清合成反应动力学的蒙特卡罗模拟
首发时间:2005-08-17
摘要:用Monte Carlo模拟方法对四氯间苯二腈(百菌清)催化氯化合成反应动力学过程中不考虑浓度扩散影响和考虑浓度轴向扩散影响的动力学模型分别进行了模拟,得到反应体系中各组分浓度相对反应物起始浓度的分数随着分子接触时间变化关系的模拟结果与解析结果和实验结果非常吻合。同时考察了这一合成反应温度对反应体系氯化度的影响,给出了几种反应温度条件下的氯化度分布曲线。证明了Monte Carlo方法对百菌清合成反应动力学模型模拟的有效性。
关键词: Monte Carlo 四氯间苯二腈(百菌清) 反应动力学
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Simulating the reaction kinetics of tetrachlorophthalonitrile synthesized using Monte Carlo method
Abstract:Simulated the reaction kinetics of tetrachlorophthalonitrile- (2,4,5,6-tetrachloro- 1,3-dicyanobenzene) synthesized by catalytic chlorination of isophthalonitrile using Monte Carlo method, include the effect of ignoring concentration distribution, the effect of concentration axial diffused and the effect of chlorination degree with temperature . The results of Monte Carlo simulated are consistent with the analytic resolution and the observation of experiment. Furthermore, the distribution curves of this synthesized reaction with temperature are given.
Keywords: Monte Carlo tetrachlorophthalonitrile synthesized reaction
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No.2683219351124239****
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