DOI: 10.1016/j.jcou.2018.09.015
Scopus记录号: 2-s2.0-85054251037
论文题名: Molecular simulation aided design of copolymer thickeners for supercritical CO2 as non-aqueous fracturing fluid
作者: Sun B. ; Sun W. ; Wang H. ; Li Y. ; Fan H. ; Li H. ; Chen X.
刊名: Journal of CO2 Utilization
ISSN: 22129820
出版年: 2018
卷: 28 起始页码: 107
结束页码: 116
语种: 英语
英文关键词: Copolymer thickener
; Molecular simulation
; Non-aqueous fracturing
; Supercritical CO2
; Viscosity enhancement
Scopus关键词: Carbon dioxide
; Design
; Fracturing fluids
; Molecular dynamics
; Molecular structure
; Monomers
; Supercritical fluid extraction
; Viscosity
; Viscosity measurement
; Cloud point pressure
; Intermolecular interactions
; Molecular dynamics simulations
; Molecular simulations
; Non-aqueous
; Structure activity relationships
; Supercritical carbon dioxides
; Supercritical CO2
; Polyvinyl acetates
英文摘要: Molecular modeling of CO2-polymer system was established to study the molecular behaviors and intermolecular interaction of copolymers in supercritical carbon dioxide (SC-CO2) by all-atom molecular dynamics (MD) simulation. According to the simulation results, the correlations of the intermolecular interaction with the molecular structure and composition were explored. The effects of intermolecular interactions on the copolymer properties in SC-CO2 were identified. A series of copolymers were synthesized with CO2-philic monomer 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl acrylate (HFDA) and CO2-phobic monomer vinyl n-Octanoate (VOc), vinyl acetate (VAc), vinyl pivalate (VPi), respectively. The solubility and viscosification of the copolymers in SC-CO2 were evaluated by cloud point pressure and relative viscosity measurements. It was found that P(HFDA0.49-co-VAc0.51), which is the most effective thickener among the copolymers, could enhance the viscosity of SC-CO2 by 62 times at 5 wt%. It was suggested that the thickening capability of the copolymers in SC-CO2 may originate from intermolecular cross-links generated by associative groups. Combining the molecular simulation and experiment results, the structure-activity relationships of the copolymers in SC-CO2 were revealed. It is believed that the molecular simulation aided design method for the SC-CO2 copolymer thickener is reliable. © 2018 Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/111752
Appears in Collections: 气候减缓与适应
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作者单位: School of Petroleum Engineering, China University of Petroleum, Qingdao, 266580, China; Engineering Technology Research Institute, Company Limited of China National Petroleum Corporation, Beijing, 102206, China; Key Laboratory of Colloid and Interface Chemistry, China's Ministry of Education, Shandong University, Jinan, 250100, China; Study Institute of Oil and Gas Engineering, Tarim Oilfiled, PetroChina, Korla, 841000, China
Recommended Citation:
Sun B.,Sun W.,Wang H.,et al. Molecular simulation aided design of copolymer thickeners for supercritical CO2 as non-aqueous fracturing fluid[J]. Journal of CO2 Utilization,2018-01-01,28