Molecular simulation of cage occupancy and selectivity of binary $THF-H_2$ s2 hydrate = 이성분 $THF-H_2$ s2 하이드레이트의 케이지 점유율과 선택도에 관한 분자 모사

Cited 0 time in webofscience Cited 0 time in scopus
  • Hit : 288
  • Download : 0
The hydrogen capacity of the binary $THF-H_2$ sII hydrate is determined by the cage occupancy and by the selectivity of guest molecules. Grand canonical Monte Carlo (GCMC) simulation is used to study the cage occupancy and selectivity of guest molecules from the equilibrium configuration of the binary sII hydrate. The cage framework is regarded as a rigid body and the number of guest molecules is varied to preserve the grand canonical ensemble. The occupancy and selectivity were investigated at a temperature of 270K for pressures ranging from 0.1 to 200 MPa. It was found that most large cages select THF as guest molecules while small cages include only hydrogen molecules. Multiple occupancy of hydrogen, up to 4 molecules in large cages and 2 molecules in small cages, was found as the pressure increases. GCMC results show that the hydrogen capacity is approximately 1.1 wt% at 200 MPa.
Advisors
Lee, Tai-yongresearcher이태용researcher
Description
한국과학기술원 : 생명화학공학과,
Publisher
한국과학기술원
Issue Date
2009
Identifier
309263/325007  / 020035266
Language
eng
Description

학위논문(박사) - 한국과학기술원 : 생명화학공학과, 2009.2, [ vi, 80 p. ]

Keywords

sII hydrate; hydrogen storage; cage occupancy; selectivity; molecular simulation; sII 하이드레이트; 수소저장소; 케이지 점유율; 선택도; 분자 모사; sII hydrate; hydrogen storage; cage occupancy; selectivity; molecular simulation; sII 하이드레이트; 수소저장소; 케이지 점유율; 선택도; 분자 모사

URI
http://hdl.handle.net/10203/29055
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=309263&flag=dissertation
Appears in Collection
CBE-Theses_Ph.D.(박사논문)
Files in This Item
There are no files associated with this item.

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0