Molecular dynamics study of water permeability in graphene oxide membrane산화 그래핀 분리막의 물 투과 특성에 대한 분자동역학 연구

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Multilayered graphene oxide(GO) membranes have emerged as a novel filtering materials because of their outstanding ion selectivity and efficiency. However, physics and properties of their water permeability remain chiefly unknown. To discover dependence of water permeability on oxygen debris and functional group, we constructed various GO membrane systems and simulated the water permeation through the GO membranes focusing oxygen debris and kinds of functional group. Our simulations showed that the flux of water between GO membranes is largely inhibited by oxygen debris and functional groups and revealed that the size exclusion of functional groups becomes dominant inhibiting factor while water-binding interaction effect of these is weakening by increasing external pressure. Our results provide new physical features for understanding interlayer channels in multilayered GO membranes.
Advisors
Jung, Yousungresearcher정유성researcher
Description
한국과학기술원 :EEWS대학원,
Publisher
한국과학기술원
Issue Date
2018
Identifier
325007
Language
eng
Description

학위논문(석사) - 한국과학기술원 : EEWS대학원, 2018.2,[ii, 18 p. :]

Keywords

Molecular dynamics▼aDFT calculation▼aGraphene oxide▼aOxygen debris▼aFunctional group; 분자동역학▼aDFT계산▼a산화그래핀▼a파편물질▼a기능기

URI
http://hdl.handle.net/10203/265563
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=733640&flag=dissertation
Appears in Collection
EEW-Theses_Master(석사논문)
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