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Height-driven structure and thermodynamic properties of confined ionic liquids inside carbon nanochannels from molecular dynamics study
Wang, Chenlu1,2; Wang, Yanlei1; Lu, Yumiao1; He, Hongyan1; Huo, Feng1; Dong, Kun1; Wei, Ning2; Zhang, Suojiang1
2019-06-28
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:24Pages:12767-12776
AbstractUnderstanding the structural transition of ionic liquids (ILs) confined in a nanospace is imperative for the application of ILs in energy storage, gas separation, and other chemical engineering techniques. In this work, the quantitative relations between the properties and height of the nanochannel (H) for the ([Emim](+)[TF2N](-)) IL are explored through molecular dynamics simulations. Interestingly, the entropy of the confined IL exhibits a nonmonotonic behavior as H increases: initially increasing for H < 1.0 nm and then decreasing for 1.0 < H < 1.1 nm, followed by increasing again for H > 1.1 nm; it finally approaches that of liquid bulk ILs. The vibrational spectrum of the confined IL is analyzed to investigate the nature of nonmonotonic entropy, showing that the liquidity and partial solidity will be respectively attenuated and enhanced as H decreases from 5.0 to 0.75 nm. Moreover, the hydrogen bond (HB) network and external force are also calculated, showing similar nonmonotonic behaviors when compared with the thermodynamic properties. The entropy gain of the confined IL originates from the reduced HB interactions, weaker external force, and partial solid nature, where more phase space sampling for ILs inside a bilayer graphene nanochannel (BLGC) can be achieved. All the above relations demonstrate that there exists a critical height of the nanochannel (H-CR = 1.0 nm) at which the confined IL possesses weaker HB interaction, higher entropy, and better stability. The critical height of the nanochannel is also identified in the analysis of the local structures of cation head groups and anions, indicating that the confined IL could have a faster in-plane diffusive ability. These factors can serve as key indicators in quantitatively characterizing the mechanism for the structural transition of ILs inside a nanochannel and facilitate the rational design of nanopores and nanochannels to regulate the properties and structures of ILs in practical application scenarios.
DOI10.1039/c9cp00732f
Language英语
WOS KeywordGRAPHENE OXIDE ; GAS SEPARATION ; CRYSTAL ; WATER ; CAPACITANCE ; ADSORPTION ; SCATTERING
Funding ProjectNational Natural Science Foundation of China[21808220] ; National Natural Science Foundation of China[21890762] ; National Natural Science Foundation of China[11502217] ; National Natural Science Foundation of China[21878295] ; National Natural Science Foundation of China[21776278] ; Beijing Natural Science Foundation[2184124] ; Key Research Program of Frontier Sciences of the CAS[QYZDB-SSW-SLH022] ; "Transformational Technologies for Clean Energy and Demonstration'' Strategic Priority Research Program of the CAS[XDA 21031000]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China ; Beijing Natural Science Foundation ; Key Research Program of Frontier Sciences of the CAS ; "Transformational Technologies for Clean Energy and Demonstration'' Strategic Priority Research Program of the CAS
WOS IDWOS:000472214000065
PublisherROYAL SOC CHEMISTRY
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/30072
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Yanlei; Wei, Ning; Zhang, Suojiang
Affiliation1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn, State Key Lab Multiphase Complex Syst,Inst Proc E, Beijing 100190, Peoples R China
2.Jiangnan Univ, Jiangsu Key Lab Adv Food Mfg Equipment & Technol, Wuxi 214122, Jiangsu, Peoples R China
Recommended Citation
GB/T 7714
Wang, Chenlu,Wang, Yanlei,Lu, Yumiao,et al. Height-driven structure and thermodynamic properties of confined ionic liquids inside carbon nanochannels from molecular dynamics study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(24):12767-12776.
APA Wang, Chenlu.,Wang, Yanlei.,Lu, Yumiao.,He, Hongyan.,Huo, Feng.,...&Zhang, Suojiang.(2019).Height-driven structure and thermodynamic properties of confined ionic liquids inside carbon nanochannels from molecular dynamics study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(24),12767-12776.
MLA Wang, Chenlu,et al."Height-driven structure and thermodynamic properties of confined ionic liquids inside carbon nanochannels from molecular dynamics study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.24(2019):12767-12776.
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