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Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation
Xu, Yinxiang1; Hu, Zhufeng2; Liu, Zhongbin3; Zhu, Huajian4; Yan, Yishu1; Xu, Junbo1; Yang, Chao1
2021-02-26
Source PublicationACS APPLIED NANO MATERIALS
ISSN2574-0970
Volume4Issue:2Pages:1994-2001
AbstractThere are great challenges in developing efficient membranes to replace the currently energy-intensive cryogenic distillation processes for purifying C4H6 from C4H6/C4H10 mixtures due to their similar physical and chemical properties. Here, we investigated the performance of graphene slits with different interlayer spacings for C4H6/C4H10 separation via molecular simulations. The results demonstrate that the 3.4-angstrom-interlayer-spacing graphene slit only allows the penetration of C4H6 due to the size sieving effect and the permeance of C4H6 is up to 2.09 x 10(6) GPU. When the interlayer spacing increases to 3.6-6.8 angstrom, the graphene slits still exhibit the preferential penetration for C4H6 over C4H10 due to the pi-pi adsorption interaction between graphene sheets and C4H6. Surprisingly, the graphene slits (>10.2 angstrom) exhibit the preferential penetration for C4H10 over C4H6 owing to the diffusivity of C4H10 being much larger than that of C4H6 under confined conditions. In conclusion, by fine-tuning the interlayer spacing of graphene slits, the dominant separation mechanism is switched in the order of size sieving, thermodynamic adsorption, and dynamic diffusion, thereby achieving the controllable regulation of the preferential permeation from C4H6 to C4H10. C4H10 -selective membranes are of great significance for energy saving. The tuning strategy is expected to be applied in different paraffin/olefin separation scenarios such as high-content and low-content olefin feedstocks.
KeywordC4H6/C4H10 separation interlayer spacing graphene slit adsorption diffusion molecular dynamics simulations
DOI10.1021/acsanm.0c03336
Language英语
Funding ProjectNational Natural Science Foundation of China[21878298] ; National Natural Science Foundation of China[51808362] ; National Natural Science Foundation of China[31961133018] ; Key Research Program of Frontier Sciences of CAS[QYZDJ-SSW-JSC030] ; Research Project of Sichuan Key Laboratory of Vanadium and Titanium Resources Comprehensive Utilization[2018FTSZ22]
WOS Research AreaScience & Technology - Other Topics ; Materials Science
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China ; Key Research Program of Frontier Sciences of CAS ; Research Project of Sichuan Key Laboratory of Vanadium and Titanium Resources Comprehensive Utilization
WOS IDWOS:000624546800109
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/48274
Collection中国科学院过程工程研究所
Corresponding AuthorXu, Junbo; Yang, Chao
Affiliation1.Chinese Acad Sci, Inst Proc Engn, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
2.Sichuan Univ, Sch Chem Engn, Chengdu 610065, Sichuan, Peoples R China
3.Sichuan Univ Sci & Engn, Coll Mech Engn, Zigong 643000, Sichuan, Peoples R China
4.Nanjing Tech Univ, Coll Chem Engn, Nanjing 210009, Peoples R China
Recommended Citation
GB/T 7714
Xu, Yinxiang,Hu, Zhufeng,Liu, Zhongbin,et al. Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation[J]. ACS APPLIED NANO MATERIALS,2021,4(2):1994-2001.
APA Xu, Yinxiang.,Hu, Zhufeng.,Liu, Zhongbin.,Zhu, Huajian.,Yan, Yishu.,...&Yang, Chao.(2021).Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation.ACS APPLIED NANO MATERIALS,4(2),1994-2001.
MLA Xu, Yinxiang,et al."Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation".ACS APPLIED NANO MATERIALS 4.2(2021):1994-2001.
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