Synthesis and molecular dynamics simulation of biobased "bottle-brush" polyfarnesene via aqueous radical polymerization

doi:10.1016/j.mtchem.2024.102053

IOCAS-IR

	Synthesis and molecular dynamics simulation of biobased "bottle-brush" polyfarnesene via aqueous radical polymerization
	Wu, Mingli 1; Zhang, Yifan 1; Jiang, Jing 1; Wang, Xiaoyu 1; Wang, Cancai 1; Wang, Qingfu 1; Cao, Lan 1,2
	2024-06-01
发表期刊	MATERIALS TODAY CHEMISTRY
ISSN	2468-5194
卷号	38 页码:9
通讯作者	Wang, Cancai([email protected]) ; Wang, Qingfu([email protected]) ; Cao, Lan([email protected])
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.
关键词	Polyfarnesene Molecular dynamics simulation Glass transition temperature Cross -linking Mechanical properties
DOI	10.1016/j.mtchem.2024.102053
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Multidisciplinary ; Materials Science, Multidisciplinary
WOS记录号	WOS:001238044100001
出版者	ELSEVIER SCI LTD
WOS关键词	STEREOSELECTIVE COPOLYMERIZATION ; TERPENES ; FARNESENE ; MODEL
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/186051
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
通讯作者单位	中国科学院海洋研究所
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.