MONTE CARLO SIMULATION OF POLYMERIZATION DEGREE EVOLUTION IN COPOLYMERIZATION OF OCTAMETHYLCYCLOTETRASILOXANE WITH N-β-AMINOETHYL-γ-AMINOPROPYLMETHYLDIMETHYOXYSILANE

LUO Zhenghong; LI Jun; ZHAN Xiaoli; CHEN Fengqiu; YANG Yongrong

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MONTE CARLO SIMULATION OF POLYMERIZATION DEGREE EVOLUTION IN COPOLYMERIZATION OF OCTAMETHYLCYCLOTETRASILOXANE WITH N-β-AMINOETHYL-γ-AMINOPROPYLMETHYLDIMETHYOXYSILANE

Research Article | 更新时间：2021-03-19

- MONTE CARLO SIMULATION OF POLYMERIZATION DEGREE EVOLUTION IN COPOLYMERIZATION OF OCTAMETHYLCYCLOTETRASILOXANE WITH N-β-AMINOETHYL-γ-AMINOPROPYLMETHYLDIMETHYOXYSILANE
- Acta Polymerica Sinica Issue 6, Pages: 799-804(2004)
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- Published：20 December 2004，
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LUO Zhenghong, LI Jun, ZHAN Xiaoli, CHEN Fengqiu, YANG Yongrong. MONTE CARLO SIMULATION OF POLYMERIZATION DEGREE EVOLUTION IN COPOLYMERIZATION OF OCTAMETHYLCYCLOTETRASILOXANE WITH N-β-AMINOETHYL-γ-AMINOPROPYLMETHYLDIMETHYOXYSILANE. [J]. Acta Polymerica Sinica (6):799-804(2004)
DOI：

LUO Zhenghong, LI Jun, ZHAN Xiaoli, CHEN Fengqiu, YANG Yongrong. MONTE CARLO SIMULATION OF POLYMERIZATION DEGREE EVOLUTION IN COPOLYMERIZATION OF OCTAMETHYLCYCLOTETRASILOXANE WITH N-β-AMINOETHYL-γ-AMINOPROPYLMETHYLDIMETHYOXYSILANE. [J]. Acta Polymerica Sinica (6):799-804(2004) DOI：

摘要

用MonteCarlo方法模拟八甲基环四硅氧烷 (D4 )与N-β-氨乙基 γ-氨丙基甲基二甲氧基硅烷(APAEDMS)的本体开环共聚动力学 .模拟过程采用自由体积理论简化处理扩散效应并与本征反应动力学耦合 .本征动力学常数通过模拟主要共聚基元反应得到

基于优化的动力学常数通过模拟从分子水平揭示D4/APAEDMS本体开环共聚反应过程主要表现为活性阴离子聚合行为

同时又伴有部分逐步聚合特征.

Abstract

Monte Carlo method has been firstly applied to the bulk ring-opening copolymerization kinetics of octamethylcyclotetrasiloxane (D4) with N-β-aminoethyl-γ-aminopropylmethyldimethyoxysilane (APAEDMS)．A new computational model was established to simulate the copolymerization kinetics based on the free volume theory

which is used to indicate diffusion influence

and chemical reaction kinetic theory．The reaction rate constants are obtained by simulating the main elemental reactions of the copolymerization．Based on the optimal rate constants

Monte Carlo simulation indicates that the copolymerization mechanism of D4 with APAEDMS is an anionic chain-reaction mechanism with the characteristic of step polymerization．

关键词

D4APAEDMS本体开环共聚动力学MonteCarlo模拟

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