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Thermodynamical Origin of Nonmonotonic Inserting Behavior of Imidazole Ionic Liquids into the Lipid Bilayer

文献类型：期刊论文

作者Liu, Ju3,4; Wang, Yanlei1,3,4; Wang, Chenlu3,4; Gao, Jinai4; Cui, Wei4; Zhao, Baofeng2; Zhang, Lihua2; He, Hongyan1,3,4; Zhang, Suojiang3,4
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
出版日期2021-10-14
卷号12期号:40页码:9926-9932
ISSN号1948-7185
DOI10.1021/acs.jpclett.1c02566
英文摘要The GPU-accelerated molecular dynamics simulations are performed to explore the dynamical inserting process of ionic liquids (ILs) into the lipid bilayer. We found that the free ions and clusters coexist in the system, but only the cation can insert into the lipid bilayer. In specific, after a microsecond-scale simulation (up to 1.16 mu s), the inserting rate increases first and then decreases nonmonotonic as side chain of cation (n(chain)) elongates, peaking at n(chain) = 10. However, the inserting free energy decreases with n(chain), indicating the inserting process is easier for the larger n(chain). Such contrary originates from the formation of cluster, where the cluster dissociating energy shows that only cluster for n(chain) <= 10 can dissociate spontaneously. Hence, the inserting rate is determined by the balance between n(chain) and cluster stability. These quantitative competition mechanisms shed light to the rational design of the biocompatible ILs toward their applications in the biochemical-related fields.
WOS关键词MECHANISM ; COVERAGE ; CAPTURE
资助项目National Natural Science Foundation of China[21922813] ; National Natural Science Foundation of China[22078322] ; National Natural Science Foundation of China[21978293] ; National Natural Science Foundation of China[21890762] ; Youth Innovation Promotion Association of CAS[2017066] ; Youth Innovation Promotion Association of CAS[2021046] ; Fund of State Key Laboratory of Multi-phase Complex Systems[MPCS-2021-A-10] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM2020C16]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
WOS记录号WOS:000709649000027
出版者AMER CHEMICAL SOC
资助机构National Natural Science Foundation of China ; Youth Innovation Promotion Association of CAS ; Fund of State Key Laboratory of Multi-phase Complex Systems ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences
源URL[http://ir.ipe.ac.cn/handle/122111/50776]  
专题中国科学院过程工程研究所
通讯作者Wang, Yanlei; He, Hongyan; Zhang, Suojiang
作者单位1.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Natl Chromatog R&A Ctr, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn,State Key Lab Multi, Beijing 100190, Peoples R China
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Ju,Wang, Yanlei,Wang, Chenlu,et al. Thermodynamical Origin of Nonmonotonic Inserting Behavior of Imidazole Ionic Liquids into the Lipid Bilayer[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2021,12(40):9926-9932.
APA Liu, Ju.,Wang, Yanlei.,Wang, Chenlu.,Gao, Jinai.,Cui, Wei.,...&Zhang, Suojiang.(2021).Thermodynamical Origin of Nonmonotonic Inserting Behavior of Imidazole Ionic Liquids into the Lipid Bilayer.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,12(40),9926-9932.
MLA Liu, Ju,et al."Thermodynamical Origin of Nonmonotonic Inserting Behavior of Imidazole Ionic Liquids into the Lipid Bilayer".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12.40(2021):9926-9932.

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来源：过程工程研究所

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