Synthesis and molecular dynamics simulation of biobased "bottle-brush" polyfarnesene via aqueous radical polymerization
文献类型：期刊论文
| 作者 | Wu, Mingli1; Zhang, Yifan1; Jiang, Jing1; Wang, Xiaoyu1; Wang, Cancai1; Wang, Qingfu1; Cao, Lan1,2 |
| 刊名 | MATERIALS TODAY CHEMISTRY
 |
| 出版日期 | 2024-06-01 |
| 卷号 | 38页码:9 |
| 关键词 | Polyfarnesene Molecular dynamics simulation Glass transition temperature Cross -linking Mechanical properties |
| ISSN号 | 2468-5194 |
| DOI | 10.1016/j.mtchem.2024.102053 |
| 通讯作者 | Wang, Cancai(ccwang517@126.com) ; Wang, Qingfu(wangqf@qust.edu.cn) ; Cao, Lan(lancao@qust.edu.cn) |
| 英文摘要 | The farnesene monomer, obtained through bio-fermentation, offers a unique long side chain structure that serves as an excellent platform for the synthesis of bottle -brush polymers with exceptional thermal properties. Such polymers have immense potential in the production of polyurethane elastomers and adhesives. Molecular dynamics simulations of polyfarnesene were performed using Materials Studio to calculate pivotal mechanical parameters like glass transition temperature (Tg), cohesive energy density (CED), and free volume. The Tg was verified by comparing the results from the simulations with measured values obtained through experimental tests. Additionally, hydroxyl -terminated polyfarnesene was cured with a variety of isocyanate cross -linking agents, using a cross -linking script, to evaluate its mechanical and energetic characteristics. The results from the simulation of trans -1,4-polyfarnesene exhibited a Tg of 202 K, which was in close agreement with the Tg (197 K) obtained from differential scanning calorimetry (DSC) measurements. Moreover, the mechanical properties of hydroxyl -terminated polyfarnesene were significantly enhanced through cross -linking, with the multiisocyanate (N100) curing system demonstrating the highest efficacy. These findings demonstrate the usefulness of molecular dynamics (MD) simulations in providing a thorough qualitative and quantitative understanding of the intricate connection between the properties and structure of polymers. |
| WOS关键词 | STEREOSELECTIVE COPOLYMERIZATION ; TERPENES ; FARNESENE ; MODEL |
| 资助项目 | Shandong Province Taishan Scholars Program[tsqn202312206] ; Shandong Province Youth Entrepreneurship Technology Support Program for Higher Education Institutions[2023KJ308] |
| WOS研究方向 | Chemistry ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001238044100001 |
| 出版者 | ELSEVIER SCI LTD |
| 源URL | [http://ir.qdio.ac.cn/handle/337002/186050]  |
| 专题 | 中国科学院海洋研究所 |
| 通讯作者 | Wang, Cancai; Wang, Qingfu; Cao, Lan |
| 作者单位 | 1.Qingdao Univ Sci & Technol, Minist Educ, Key Lab Adv Rubber Mat, Qingdao 266042, Peoples R China 2.Chinese Acad Sci, Inst Oceanol, Qingdao 266000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Mingli,Zhang, Yifan,Jiang, Jing,et al. Synthesis and molecular dynamics simulation of biobased "bottle-brush" polyfarnesene via aqueous radical polymerization[J]. MATERIALS TODAY CHEMISTRY,2024,38:9. |
| APA | Wu, Mingli.,Zhang, Yifan.,Jiang, Jing.,Wang, Xiaoyu.,Wang, Cancai.,...&Cao, Lan.(2024).Synthesis and molecular dynamics simulation of biobased "bottle-brush" polyfarnesene via aqueous radical polymerization.MATERIALS TODAY CHEMISTRY,38,9. |
| MLA | Wu, Mingli,et al."Synthesis and molecular dynamics simulation of biobased "bottle-brush" polyfarnesene via aqueous radical polymerization".MATERIALS TODAY CHEMISTRY 38(2024):9. |
入库方式： OAI收割
来源：海洋研究所
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