Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation

doi:10.1021/acsanm.0c03336

	Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation
	Xu, Yinxiang 1; Hu, Zhufeng 2; Liu, Zhongbin 3; Zhu, Huajian 4; Yan, Yishu 1; Xu, Junbo 1; Yang, Chao 1
刊名	ACS APPLIED NANO MATERIALS
	2021-02-26
卷号	4 期号:2 页码:1994-2001
关键词	C4H6/C4H10 separation interlayer spacing graphene slit adsorption diffusion molecular dynamics simulations
ISSN号	2574-0970
DOI	10.1021/acsanm.0c03336
英文摘要	There 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.
资助项目	National 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研究方向	Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000624546800109
资助机构	National 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
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/48273]
专题	中国科学院过程工程研究所
通讯作者	Xu, Junbo; Yang, Chao
作者单位	1.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
推荐引用方式 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.