| Monte Carlo模拟在聚合反应速率常数估算中的运用 |
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| 引用本文： | 罗正鸿,詹晓力,阳永荣.Monte Carlo模拟在聚合反应速率常数估算中的运用[J].上海大学学报(英文版),2006,10(3):274-276. |
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| 作者姓名： | 罗正鸿 詹晓力 阳永荣 |
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| 作者单位： | 1. 厦门大学
2. 浙江大学 |
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| 基金项目： | Project supported by National Natural Science Foundation ofChina (Grant No .20406016) |
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| 摘 要： | 1 Introduction It is i mportant to study polymerization mechanisminpolymerization engineering. Obtaining kinetic data isthe key step for establishing polymerization mechanismand understanding elementary reactions . The kineticdata contains two groups of data ,i.e.,the rate andreaction order .The rate ,especially the rate constant ,is i mportant and to be esti mated assuming that the or-der of the reactionis known.Furthermore ,esti mationof rate constants for polymerization is an active anddif…
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| 关 键 词： | 蒙特卡罗模拟法 聚合 速度常数估计 化学动力学 |
| 文章编号： | 1007-6417（2006）03-0274-03 |
| 收稿时间： | 2004-04-20 |
| 修稿时间： | 2004-12-20 |
Estimation of rate constants for polymerization based on Monte Carlo simulation |
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| Zheng-hong Luo Ph. D.,Xiao-li Zhan Ph. D.,Yong-rong Yang.Estimation of rate constants for polymerization based on Monte Carlo simulation[J].Journal of Shanghai University(English Edition),2006,10(3):274-276. |
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| Authors: | Zheng-hong Luo Ph D Xiao-li Zhan Ph D Yong-rong Yang |
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| Institution: | (1) Department of Chemical and Biochemical Engineering, Xiamen University, 361005 Xiamen, P.R. China;(2) Department of Chemical Engineering, Zhejiang University, 310027 Hangzhou, P.R. China |
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| Abstract: | The application of Monte Carlo method in estimating rate constants for polymerization was described. A general program for Monte Carlo simulation was determined first according to the elementary reactions, after which the rate constants could be automatically adjusted and optimized through comparing of experimental and simulated data with an error expression that meeted a given minimum criterion . Such a process made the rate constants to be estimated without kinetic model in advance. The technique was applied to estimate the rate constants of the bulk polymerization of styrene catalyzed by the rare earth catalyst. The estimated results showed the Monte Carlo method was feasible and effective for estimating rate constants in polymerization engineering. |
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| Keywords: | Monte Carlo simulation rate constants estimation polymerization |
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