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| Thermodynamical Origin of Nonmonotonic Inserting Behavior of Imidazole Ionic Liquids into the Lipid Bilayer | |
| Liu, Ju1,2; Wang, Yanlei1,2,4; Wang, Chenlu1,2; Gao, Jinai2; Cui, Wei2; Zhao, Baofeng3; Zhang, Lihua3; He, Hongyan1,2,4; Zhang, Suojiang1,2 | |
| 2021-10-14 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| ISSN | 1948-7185 |
| Volume | 12Issue:40Pages:9926-9932 |
| Abstract | 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. |
| DOI | 10.1021/acs.jpclett.1c02566 |
| Language | 英语 |
| WOS Keyword | MECHANISM ; COVERAGE ; CAPTURE |
| Funding Project | 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 Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS Subject | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | 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 |
| WOS ID | WOS:000709649000027 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/50777 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Wang, Yanlei; He, Hongyan; Zhang, Suojiang |
| Affiliation | 1.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 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Natl Chromatog R&A Ctr, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China 4.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China |
| Recommended Citation 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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