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Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study
Zhu, Huajian1,2; Xu, Yinxiang2; Yan, Yishu2,3; Xu, Junbo2; Yang, Chao2,4
2020-11-17
Source PublicationLANGMUIR
ISSN0743-7463
Volume36Issue:45Pages:13613-13620
AbstractHydration plays an important role in the diffusion and sieving of ions within nanochannels. However, it is hard to quantitatively analyze the contribution of hydration to the diffusion rates due to the complex hydrogen-bond and charge interactions between atoms. Here, we quantitatively investigated the interfacial diffusion rates of a single hydrated ion with different number of water molecules on graphene surface through molecular dynamics simulation. The simulation results show the ballistic diffusion mode by analyzing the mean-square displacement, and the diffusion rates change nonmonotonically with the hydration number. The potential energy profiles with the changing position of the hydrated ion on graphene surface were further analyzed, which shows the dominant factor for interfacial diffusion changing from ion-graphene interaction to water-graphene interaction as the number of water molecules increases. Besides, it was found that the surface hydrophilicity weakened the influence of hydration number on the diffusion rates of hydrated ion. Finally, the diffusion properties of different hydrated ions on graphene surface were investigated, and the hydrated Li+, Na+, and K+ containing three, four, and five water molecules, respectively, show the fastest diffusion rate. This work demonstrates the interfacial diffusion behavior and mechanism of hydrated ions at the molecular level, which can provide valuable guidance in nanosensors, seawater desalination, and other hydrated ion-related fields.
DOI10.1021/acs.langmuir.0c02450
Language英语
WOS KeywordWATER ; DYNAMICS ; METAL ; DEPENDENCE ; TRANSPORT ; MODEL ; LAYER
Funding ProjectNational Natural Science Foundation of China[21878298] ; National Natural Science Foundation of China[91934301] ; National Natural Science Foundation of China[51808362] ; National Key R&D Program of China[2019YFC1904204] ; Key Research Program of Frontier Sciences of CAS[QYZDJ-SSW-JSC030] ; DNL Cooperation Fund, CAS[DNL201902]
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Multidisciplinary ; Chemistry, Physical ; Materials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China ; National Key R&D Program of China ; Key Research Program of Frontier Sciences of CAS ; DNL Cooperation Fund, CAS
WOS IDWOS:000592840500025
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/43058
Collection中国科学院过程工程研究所
Corresponding AuthorXu, Junbo; Yang, Chao
Affiliation1.Nanjing Tech Univ, Coll Chem Engn, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
4.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhu, Huajian,Xu, Yinxiang,Yan, Yishu,et al. Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study[J]. LANGMUIR,2020,36(45):13613-13620.
APA Zhu, Huajian,Xu, Yinxiang,Yan, Yishu,Xu, Junbo,&Yang, Chao.(2020).Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study.LANGMUIR,36(45),13613-13620.
MLA Zhu, Huajian,et al."Interfacial Diffusion of Hydrated Ion on Graphene Surface: A Molecular Simulation Study".LANGMUIR 36.45(2020):13613-13620.
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