发布时间：2014-10-29 来源：人大经济论坛

尼龙酰胺交换反应的蒙特卡罗模拟_化工专业论文 目 录 中文摘要I 英文摘要II 目 录III 1 绪论1 1.1 Monte Carlo方法简介1 1.2 酰胺交换反应3 1.3 酰胺交换反应模拟进展5 2 理论基础及算法7 2.1 PA6/PA6IcoT反应共混体系7 2.2 PA6/PA6IcoT反应共混体系中的反应7 2.3 PA6/PA6IcoT反应共混的Monte Carlo模拟算法9 2.4 PA6/PA6IcoT反应共混模拟体系速率常数的选择10 3 结果与讨论12 3.1 伪随机数检验12 3.2 模拟样本空间大小的确定12 3.3 模拟结果12 4 总结与展望17 致 谢18 参考文献19 摘 要：酰胺交换反应是尼龙反应共混体系中存在的一类非常重要的反应，其反应程度对于共混物的性能有着极其重要的影响。本文建立了酰胺交换反应动力学的蒙特卡罗基本模型，并用该模型对PA6/PA6IcoT反应共混体系在不同操作条件的酰胺交换反应进行了模拟。模拟结果表明，提高温度，有利于加快酰胺交换反应。但即便如此，对于PA6/PA6IcoT体系而言，若希望在短时间内实现分子尺度的混合，必须加入合适的催化剂，促进酰胺交换反应的进行。相对于酰胺键摩尔分率随酰胺交换反应时间的变化而言，数均序列长度的变化趋势要快得多。只需经过数十分钟的反应，PA6的数均序列长度便可降低几个数量级。此外，共混物的组成比例也对酰胺交换反应有较大的影响。体系中两种组分酰胺键的初始比例越接近，最终所能得到的嵌段共聚物越多。 关键词：聚酰胺；酰胺交换反应；蒙特卡罗；模拟 英文摘要 Abstract: The amide exchange reaction is a kind of very important reactions that exist in the the nylon blending systems and its reaction degree has the extremely important influence to the polyblend performance. This article has established the basical model of Monte Carlo kinetics of amide exchange reaction , and has carried on the simulation by this model with the PA6/PA6IcoT response blending system under the different operating condition when the time change.This simulation result shows that the increase of temperature is beneficial to accelerate amid's exchange reaction. But even if so, regarding the PA6/PA6IcoT system, we must join the appropriate catalyst for promoting the amide exchange reaction if hoped that realizes the molecular size mix in a short time. The varation trend of the number average sequence length is much faster,relative to the varity of amide bond mole fraction with the variation of amide exchange reaction time. the PA6 sequence length may reduce several magnitudes only when need undergo dozens of minutes' reaction.In addition, the polyblend composition proportion also has the tremendous influence to the amide exchange reactions. The two kinds of component amido linkage's initial proportion in the system is more closer, the more obtain the final block copolymer. Keywords: Polyamide; Transamidation; Monte Carlo; Modeling