Citation: HE Ziru, YANG Xiaozhen, ZHAO Delu, XU Mao. COMPUTER SIMULATIONS ON UNPERTURBED CONFIGURATIONAL DIMENSIONS OF POLY (METHYL ACRYLATE)*[J]. Chinese Journal of Polymer Science, ;1996, 14(2): 150-162. shu

COMPUTER SIMULATIONS ON UNPERTURBED CONFIGURATIONAL DIMENSIONS OF POLY (METHYL ACRYLATE)*

Received Date: 7 December 1994

A full-relaxation optimization of molecule and the popular MM2 force field are em-ployed to obtain the geometry parameters and the conformational energy surface of a mesoor a racemic dyad of poly(methyl acrylate) (PMA) with a specified carbonyl-bond orien-tation in side-groups. It is found that the conformational energy maps calculated hereconsiderably differ from those calculated with the rigid molecular model as reported in theearlier studies. The g- state cannot be omitted in the obtained contour maps.Two important conformers tg- and g -t with energy minima were newly detected for a racemic dyad.The analysis on the conformations with energy minima confirmed that the ester groups are not always perpendicular to the plane defined by the two adjacent skeletal bonds and may change their relative orientations to meet the requirement of lower energies during the conformational state transition.Instead of the early way of adjusting the interaction energy parameters to fit the experimental data,we attempt to predict unperturbed chain dimensions via the reliable force field and the configurational statistical mechanics.The proposed scheme with three rotational states identified from the contour maps allowed us to satisfactorily reproduce the experimental dimensions of random PMA chains.
1. [1]
  Haojie Song , Laiyu Luo , Siyu Wang , Guo Zhang , Baojiang Jiang . Advances in poly(heptazine imide)/poly(triazine imide) photocatalyst. Chinese Chemical Letters, 2024, 35(10): 109347-. doi: 10.1016/j.cclet.2023.109347
2. [2]
  Jiatong Li , Linlin Zhang , Peng Huang , Chengjun Ge . Carbon bridge effects regulate TiO₂–acrylate fluoroboron coatings for efficient marine antifouling. Chinese Chemical Letters, 2025, 36(2): 109970-. doi: 10.1016/j.cclet.2024.109970
3. [3]
  Yuxin Wang , Zhengxuan Song , Yutao Liu , Yang Chen , Jinping Li , Libo Li , Jia Yao . Methyl functionalization of trimesic acid in copper-based metal-organic framework for ammonia colorimetric sensing at high relative humidity. Chinese Chemical Letters, 2024, 35(6): 108779-. doi: 10.1016/j.cclet.2023.108779
4. [4]
  Lili Zhang , Hui Gao , Gong Zhang , Yuning Dong , Kai Huang , Zifan Pang , Tuo Wang , Chunlei Pei , Peng Zhang , Jinlong Gong . Cross-section design of the flow channels in membrane electrode assembly electrolyzer for CO₂ reduction reaction through numerical simulations. Chinese Chemical Letters, 2025, 36(1): 110204-. doi: 10.1016/j.cclet.2024.110204
5. [5]
  Yi Zhu , Jingyan Zhang , Yuchao Zhang , Ying Chen , Guanghui An , Ren Liu . Designing unimolecular photoinitiator by installing NHPI esters along the TX backbone for acrylate photopolymerization and their applications in coatings and 3D printing. Chinese Chemical Letters, 2024, 35(7): 109573-. doi: 10.1016/j.cclet.2024.109573
6. [6]
  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
7. [7]
  Chong Liu , Ling Li , Jiahui Gao , Yanwei Li , Nazhen Zhang , Jing Zang , Cong Liu , Zhaopei Guo , Yanhui Li , Huayu Tian . The study of antibacterial activity of cationic poly(β-amino ester) regulating by amphiphilic balance. Chinese Chemical Letters, 2025, 36(2): 110118-. doi: 10.1016/j.cclet.2024.110118
8. [8]
  Weijian Zhang , Xianyu Deng , Liying Wang , Jian Wang , Xiuting Guo , Lianggui Huang , Xinyi Wang , Jun Wu , Linjia Jiang . Poly(ferulic acid) nanocarrier enhances chemotherapy sensitivity of acute myeloid leukemia by selectively targeting inflammatory macrophages. Chinese Chemical Letters, 2024, 35(9): 109422-. doi: 10.1016/j.cclet.2023.109422
9. [9]
  Chen Lian , Si-Han Zhao , Hai-Lou Li , Xinhua Cao . A giant Ce-containing poly(tungstobismuthate): Synthesis, structure and catalytic performance for the decontamination of a sulfur mustard simulant. Chinese Chemical Letters, 2024, 35(10): 109343-. doi: 10.1016/j.cclet.2023.109343
10. [10]
  Mengyuan Li , Xitong Ren , Yanmei Gao , Mengyao Mu , Shiping Zhu , Shufang Tian , Minghua Lu . Constructing bifunctional magnetic porous poly(divinylbenzene) polymer for high-efficient removal and sensitive detection of bisphenols. Chinese Chemical Letters, 2024, 35(12): 109699-. doi: 10.1016/j.cclet.2024.109699
11. [11]
  Haibo Ye , Qianyu Li , Juan Li , Didi Li , Zhimin Ao . Review on the abiotic degradation of biodegradable plastic poly(butylene adipate-terephthalate): Mechanisms and main factors of the degradation. Chinese Chemical Letters, 2025, 36(1): 109861-. doi: 10.1016/j.cclet.2024.109861
12. [12]
  Yaxuan Jin , Chao Zhang , Guigang Zhang . Atomically dispersed low-valent Au on poly(heptazine imide) boosts photocatalytic hydroxyl radical production. Chinese Journal of Structural Chemistry, 2024, 43(12): 100414-100414. doi: 10.1016/j.cjsc.2024.100414
13. [13]
  Shuxin Liu , Jinjuan Ma , Aiguo Wang , Nan Zheng . Decomposable and sono-enzyme co-triggered poly(sonosensitizers) for precise and hypotoxic sonodynamic therapy. Chinese Chemical Letters, 2025, 36(4): 110032-. doi: 10.1016/j.cclet.2024.110032
14. [14]
  Zhili Li , Qijun Wo , Dongdong Huang , Dezhong Zhou , Lei Guo , Yeqing Mao . Improving gene transfection efficiency of highly branched poly(β-amino ester)s through the in-situ conversion of inactive terminal groups. Chinese Chemical Letters, 2024, 35(8): 109737-. doi: 10.1016/j.cclet.2024.109737
15. [15]
  Tong Tong , Lezong Chen , Siying Wu , Zhong Cao , Yuanbin Song , Jun Wu . Establishment of a leucine-based poly(ester amide)s library with self-anticancer effect as nano-drug carrier for colorectal cancer treatment. Chinese Chemical Letters, 2024, 35(12): 109689-. doi: 10.1016/j.cclet.2024.109689
16. [16]
  Zhenchun Yang , Bixiao Guo , Zhenyu Hu , Kun Wang , Jiahao Cui , Lina Li , Chun Hu , Yubao Zhao . Molecular engineering towards dual surface local polarization sites on poly(heptazine imide) framework for boosting H₂O₂ photo-production. Chinese Chemical Letters, 2024, 35(8): 109251-. doi: 10.1016/j.cclet.2023.109251

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(557)
HTML views(11)

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