Citation: Mohammad Najafi a, Hossein Roghani-Mamaqani b, Mehdi Salami-Kalajahi a, b, Vahid Haddadi-Asl a, b. A COMPREHENSIVE MONTE CARLO SIMULATION OF STYRENE ATOM TRANSFER RADICAL POLYMERIZATION[J]. Chinese Journal of Polymer Science, ;2010, 28(4): 483-497. doi: 10.1007/s10118-010-9058-1 shu

A COMPREHENSIVE MONTE CARLO SIMULATION OF STYRENE ATOM TRANSFER RADICAL POLYMERIZATION

Received Date: 15 April 2009
Revised Date: 28 June 2009

An optimized and high-performance Monte Carlo simulation is developed to take thorough account of four different cases of termination in styrene ATRP. According to the simulation results, the bimolecular termination rate constant sharply drops throughout the polymerization when either chain-length dependency of termination rate constant, gel effect, or both together is applied to the simulation. In addition, as expected, the initiator is quickly decomposed at the early stages of the polymerization. The concentration of the catalyst in lower oxidation state decreases at first and then plateaus at higher conversion; furthermore, the steady concentration of MtnY/L in the polymerization is the highest when the chain-length-dependent diffusion-controlled termination rate constant is employed in the simulation. The rates of deactivation and chain end degradation reactions are also smaller in this case. Therefore, the fraction of dormant chains is higher throughout the reaction and consequently the portion of dead polymers decreases. Besides, molecular weight increases linearly with conversion; however, when neither gel effect nor chain-length dependency of termination rate constant is considered, the molecular weight deviates from linearity at the end of the reaction. The peak of chain length distribution shifts toward higher molecular weight too during the reaction. Finally, the molecular weight distribution broadens at higher conversion; however, the chain length distribution of polymers produced under conditions of applying chain-length-dependent diffusion-controlled termination rate constant is narrower.
1. [1]
  Xiang Li , Beibei Zhang , Zhixiang Wang , Xiangyu Chen . Organocatalyzed iodine-mediated reversible-deactivation radical polymerization via photoinduced charge transfer complex catalysis. Chinese Chemical Letters, 2025, 36(6): 110383-. doi: 10.1016/j.cclet.2024.110383
2. [2]
  Yu-Yu Tan , Lin-Heng He , Wei-Min He . Copper-mediated assembly of SO₂F group via radical fluorine-atom transfer strategy. Chinese Chemical Letters, 2024, 35(9): 109986-. doi: 10.1016/j.cclet.2024.109986
3. [3]
  Xiao-Ya Yuan , Cong-Cong Wang , Bing Yu . Recent advances in FeCl₃-photocatalyzed organic reactions via hydrogen-atom transfer. Chinese Chemical Letters, 2024, 35(9): 109517-. doi: 10.1016/j.cclet.2024.109517
4. [4]
  Yuan Liu , Zhu Yin , Xintuo Yang , Jiajia Cheng . Advances in photocatalytic deracemization of sp³-hybridized chiral centers via hydrogen atom transfer. Chinese Chemical Letters, 2025, 36(5): 110521-. doi: 10.1016/j.cclet.2024.110521
5. [5]
  Fan Chen , Xiaoyu Zhao , Weihang Miao , Yingying Li , Ye Yuan , Lingling Chu . Regio- and enantioselective hydrofluorination of internal alkenes via nickel-catalyzed hydrogen atom transfer. Chinese Chemical Letters, 2025, 36(5): 110239-. doi: 10.1016/j.cclet.2024.110239
6. [6]
  Yuan Teng , Zichun Zhou , Jinghua Chen , Siying Huang , Hongyan Chen , Daibin Kuang . Dual atom-bridge effect promoting interfacial charge transfer in 2D/2D Cs₃Bi₂Br₉/BiOBr epitaxial heterojunction for efficient photocatalysis. Chinese Chemical Letters, 2025, 36(2): 110430-. doi: 10.1016/j.cclet.2024.110430
7. [7]
  Yuwei Liu , Yihui Zhu , Weijian Duan , Yizhuo Yang , Haorui Tuo , Chunhua Feng . Electrocatalytic nitrate reduction on Fe, Fe₃O₄, and Fe@Fe₃O₄ cathodes: Elucidating structure-sensitive mechanisms of direct electron versus hydrogen atom transfer. Chinese Chemical Letters, 2025, 36(6): 110347-. doi: 10.1016/j.cclet.2024.110347
8. [8]
  Xinyu Liu , Jialin Yang , Zonglin He , Jiaoyan Ai , Lina Song , Baohua Liu . Linear polyurethanes with excellent comprehensive properties from poly(ethylene carbonate) diol. Chinese Chemical Letters, 2025, 36(1): 110236-. doi: 10.1016/j.cclet.2024.110236
9. [9]
  Huimin Gao , Zhuochen Yu , Xuze Zhang , Xiangkun Yu , Jiyuan Xing , Youliang Zhu , Hu-Jun Qian , Zhong-Yuan Lu . A mini review of the recent progress in coarse-grained simulation of polymer systems. Chinese Journal of Structural Chemistry, 2024, 43(5): 100266-100266. doi: 10.1016/j.cjsc.2024.100266
10. [10]
  Zhengzhong Zhu , Shaojun Hu , Zhi Liu , Lipeng Zhou , Chongbin Tian , Qingfu Sun . A cationic radical lanthanide organic tetrahedron with remarkable coordination enhanced radical stability. Chinese Chemical Letters, 2025, 36(2): 109641-. doi: 10.1016/j.cclet.2024.109641
11. [11]
  Rongxin Zhu , Shengsheng Yu , Xuanzong Yang , Ruyu Zhu , Hui Liu , Kaikai Niu , Lingbao Xing . Construction of pyrene-based hydrogen-bonded organic frameworks as photocatalysts for photooxidation of styrene in water. Chinese Chemical Letters, 2024, 35(10): 109539-. doi: 10.1016/j.cclet.2024.109539
12. [12]
  Zixing Xu , Ruiying Chen , Chuanming Hao , Qionghong Xie , Chunhui Deng , Nianrong Sun . Peptidome data-driven comprehensive individualized monitoring of membranous nephropathy with machine learning. Chinese Chemical Letters, 2024, 35(5): 108975-. doi: 10.1016/j.cclet.2023.108975
13. [13]
  Wenjuan Liu , Shanshan Zhang , Yu Wang , Bin Fang , Weirui Wang , Shujing Song , Tomohiro Hakozaki . Three-channel imaging reveals the comprehensive protein modifications and their impact on skin appearance induced by multiple stimuli. Chinese Chemical Letters, 2025, 36(6): 111182-. doi: 10.1016/j.cclet.2025.111182
14. [14]
  Hailong He , Wenbing Wang , Wenmin Pang , Chen Zou , Dan Peng . Double stimulus-responsive palladium catalysts for ethylene polymerization and copolymerization. Chinese Chemical Letters, 2024, 35(7): 109534-. doi: 10.1016/j.cclet.2024.109534
15. [15]
  Qian Wang , Ting Gao , Xiwen Lu , Hangchao Wang , Minggui Xu , Longtao Ren , Zheng Chang , Wen Liu . Nanophase separated, grafted alternate copolymer styrene-maleic anhydride as an efficient room temperature solid state lithium ion conductor. Chinese Chemical Letters, 2024, 35(7): 108887-. doi: 10.1016/j.cclet.2023.108887
16. [16]
  Shiyu Hou , Maolin Sun , Liming Cao , Chaoming Liang , Jiaxin Yang , Xinggui Zhou , Jinxing Ye , Ruihua Cheng . Computational fluid dynamics simulation and experimental study on mixing performance of a three-dimensional circular cyclone-type microreactor. Chinese Chemical Letters, 2024, 35(4): 108761-. doi: 10.1016/j.cclet.2023.108761
17. [17]
  Sanmei Wang , Yong Zhou , Hengxin Fang , Chunyang Nie , Chang Q Sun , Biao Wang . Constant-potential simulation of electrocatalytic N₂ reduction over atomic metal-N-graphene catalysts. Chinese Chemical Letters, 2025, 36(3): 110476-. doi: 10.1016/j.cclet.2024.110476
18. [18]
  Jinqi Yang , Xiaoxiang Hu , Yuanyuan Zhang , Lingyu Zhao , Chunlin Yue , Yuan Cao , Yangyang Zhang , Zhenwen Zhao . Direct observation of natural products bound to protein based on UHPLC-ESI-MS combined with molecular dynamics simulation. Chinese Chemical Letters, 2025, 36(5): 110128-. doi: 10.1016/j.cclet.2024.110128
19. [19]
  Bing Niu , Honggao Huang , Liwei Luo , Li Zhang , Jianbo Tan . Coating colloidal particles with a well-defined polymer layer by surface-initiated photoinduced polymerization-induced self-assembly and the subsequent seeded polymerization. Chinese Chemical Letters, 2025, 36(2): 110431-. doi: 10.1016/j.cclet.2024.110431
20. [20]
  Feng Shi , Guiling Li , Haibing Zhu , Ling Li , Ming Chen , Juan Li , Huifang Shen , Hao Zeng , Lingfeng Min , Zhanjun Yang . Nanozyme-triggered polymerization amplification strategy for constructing highly sensitive surface plasmon resonance immunosensing. Chinese Chemical Letters, 2025, 36(6): 110333-. doi: 10.1016/j.cclet.2024.110333

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(746)
HTML views(15)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return