Monte Carlo Simulation of Acrylonitrile/Itaconic Acid Copolymerization

Xiang-yu HUANG; Wen-di SONG

doi:10.14028/j.cnki.1003-3726.2017.03.008

您当前的位置：

首页 >

文章列表页 >

Monte Carlo Simulation of Acrylonitrile/Itaconic Acid Copolymerization

更新时间：2022-09-06

- Monte Carlo Simulation of Acrylonitrile/Itaconic Acid Copolymerization
- Polymer Bulletin Vol. 30, Issue 3, Pages: 56-62(2017)
- 作者机构：
  
  1.复旦大学先进材料试验室，上海 200433
  2.中国石化上海石油化工股份有限公司，上海 200540
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2017.03.008
  CLC：
- Published：01 March 2017，
  
  Received：24 May 2016，
  
  Revised：30 September 2016，
扫描看全文
Xiang-yu HUANG, Wen-di SONG. Monte Carlo Simulation of Acrylonitrile/Itaconic Acid Copolymerization. [J]. Polymer Bulletin 30(3):56-62(2017)
DOI：

Xiang-yu HUANG, Wen-di SONG. Monte Carlo Simulation of Acrylonitrile/Itaconic Acid Copolymerization. [J]. Polymer Bulletin 30(3):56-62(2017) DOI： 10.14028/j.cnki.1003-3726.2017.03.008.

摘要

建立了针对丙烯腈/衣糠酸共聚反应的Monte Carlo模拟算法，首先在不同pH值单体竞聚率条件下计算了共聚组成随单体投料比的变化，由实验结果验证了该Monte Carlo模型的准确性。在此基础上，对丙烯腈共聚物链结构的变化规律和影响因素进行了理论分析，指出传统一次性进料工艺中存在共聚物组成和序列结构均匀性差的问题，进而根据模拟计算结果提出调控共聚物序列结构均匀性的可行性方案。结果表明，通过在聚合不同阶段分时按比例补加活泼单体衣糠酸（ITA），可以对聚合产物的瞬时组成和序列结构起到有效的平均化效果，从而改善共聚组成和序列结构的均匀化程度，这种链结构的改进将有利于最终碳纤维性能的提高。

Abstract

A Monte Carlo simulation method of acrylonitrile/itaconic acid copolymerization is established. Firstly it is used for the calculation of copolymer composition under different pH values when the monomer reactivity changes. The results are consistent with experiment

which proves the accuracy of the model. On this basis

the change law of acrylonitrile copolymer chain structure is analyzed theoretically

which points out the heterogeneity of copolymer composition and sequence structure in traditional polymerization process. According to the simulation results

a feasible strategy is proposed to control the composition and sequence structure of copolymer. It shows that the instantaneous composition and sequence structure of copolymer can be effectively controlled by feeding the ITA monomer at different stages of polymerization. This strategy can improve the uniformity of copolymer composition and sequence structure

which contributes to the improvement of carbon fiber property.

关键词

共聚序列结构Monte Carlo模拟

Keywords

CopolymerizationSequence structureMonte Carlo simulation

references

更多指标>

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Aluminum-catalyzed Copolymerization of Cyclic Phosphoesters with Ethylene Oxide

Computer Simulation of Self-assembly Behavior of Cyclic Symmetric Diblock Copolymers in Thin Film

Iron Trichloride Initiated Ring Opening (co-)Polymerization of Cyclic Esters

Temperature Rising Elution Fractionation and Fractions Characterization of PP/PB-1 in-reactor Alloy

Recent Progress on Poly (butylene succinate) : Synthesis, Copolymerization and Functionalization

Related Author

No data

Related Institution

State Key Laboratory of Fine Chemicals, Department of Polymer Science and Engineering, Dalian University of Technology

College of Materials and Textile Engineering, Jiaxing University

College of Information Technology, Jilin Agricultural University

School of Petrochemical Engineering, Liaoning Petrochemical University

Beijing Key Laboratory of Clothing Materials R&D and Assessment, School of Materials Science and Engineering, Beijing Institute of Fashion Technology

⁰