메뉴 건너뛰기




Volumn 131, Issue 2, 2009, Pages

A theoretical examination of known and hypothetical clathrate hydrate materials

Author keywords

[No Author keywords available]

Indexed keywords

ADAMANTANE; BINARY HYDRATES; CLATHRATE HYDRATE; CLATHRATES; GUEST MOLECULES; HOST GUEST INTERACTIONS; ISOSTRUCTURAL; SIMPLIFIED MODELS; STABILIZING EFFECTS; STORAGE CAPABILITY; ZEOLITE STRUCTURE;

EID: 67650730809     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3142503     Document Type: Article
Times cited : (17)

References (69)
  • 2
    • 0000452414 scopus 로고
    • 0962-8428,. 10.1098/rstl.1811.0008
    • H. Davy, Philos. Trans. R. Soc. London 0962-8428 101, 155 (1811). 10.1098/rstl.1811.0008
    • (1811) Philos. Trans. R. Soc. London , vol.101 , pp. 155
    • Davy, H.1
  • 5
    • 67650762994 scopus 로고    scopus 로고
    • Issues underlying the feasibility of storing CO2 as hydrate deposits; PH3/25, International Energy Agency, GreenHouse Gas programme,;
    • P. M. Rodger, Issues underlying the feasibility of storing CO2 as hydrate deposits; PH3/25, International Energy Agency, GreenHouse Gas programme, 2000; pp. 1-29.
    • (2000) , pp. 1-29
    • Rodger, P.M.1
  • 8
    • 0000390364 scopus 로고    scopus 로고
    • in, edited by L. Atwood, J. Davies, D. MacNicol, F. Vogtle (Pergamon, Oxford), Vol.,.
    • G. A. Jeffrey, in Comprehensive Supramolecular Chemistry, edited by, L. Atwood, J. Davies, D. MacNicol, F. Vogtle, (Pergamon, Oxford, 1999), Vol. 6, p. 757.
    • (1999) Comprehensive Supramolecular Chemistry , vol.6 , pp. 757
    • Jeffrey, G.A.1
  • 11
    • 0010128425 scopus 로고
    • 0907-4449,. 10.1107/S0365110X5500193X
    • H. Bode and G. Teufer, Acta Crystallogr. 0907-4449 8, 611 (1955). 10.1107/S0365110X5500193X
    • (1955) Acta Crystallogr. , vol.8 , pp. 611
    • Bode, H.1    Teufer, G.2
  • 14
    • 0035794852 scopus 로고    scopus 로고
    • 1433-7851,. 10.1002/1521-3773(20010401)40:7<1303::AID-ANIE1303>3.0. CO;2-9
    • K. A. Udachin, C. I. Ratcliffe, and J. A. Ripmeester, Angew. Chem., Int. Ed. 1433-7851 40, 1303 (2001). 10.1002/1521-3773(20010401)40:7<1303::AID- ANIE1303>3.0.CO;2-9
    • (2001) Angew. Chem., Int. Ed. , vol.40 , pp. 1303
    • Udachin, K.A.1    Ratcliffe, C.I.2    Ripmeester, J.A.3
  • 16
    • 67650717801 scopus 로고    scopus 로고
    • Note that the optimal (minimal surface area) Weaire-Phelan structure is built from polyhedra with curved surfaces. In sI, the asymmetry of the bonding around each oxygen atom and the different sized polyhedra leads to a lower symmetry than the Weaire-Phelan structure.
    • Note that the optimal (minimal surface area) Weaire-Phelan structure is built from polyhedra with curved surfaces. In sI, the asymmetry of the bonding around each oxygen atom and the different sized polyhedra leads to a lower symmetry than the Weaire-Phelan structure.
  • 17
    • 33745509190 scopus 로고
    • 0950-0839,. 10.1080/09500839408241577
    • D. Weaire and R. Phelan, Philos. Mag. Lett. 0950-0839 69, 107 (1994). 10.1080/09500839408241577
    • (1994) Philos. Mag. Lett. , vol.69 , pp. 107
    • Weaire, D.1    Phelan, R.2
  • 32
    • 0002797769 scopus 로고
    • 0022-3654,. 10.1021/j100393a008
    • V. T. John and G. D. Holder, J. Phys. Chem. 0022-3654 86, 455 (1982). 10.1021/j100393a008
    • (1982) J. Phys. Chem. , vol.86 , pp. 455
    • John, V.T.1    Holder, G.D.2
  • 36
    • 0011519913 scopus 로고
    • 0022-3654,. 10.1021/j100355a054
    • P. M. Rodger, J. Phys. Chem. 0022-3654 93, 6850 (1989). 10.1021/j100355a054
    • (1989) J. Phys. Chem. , vol.93 , pp. 6850
    • Rodger, P.M.1
  • 38
    • 0043207881 scopus 로고    scopus 로고
    • 0008-4204,. 10.1139/p03-010
    • H. Tanaka, Can. J. Phys. 0008-4204 81, 55 (2003). 10.1139/p03-010
    • (2003) Can. J. Phys. , vol.81 , pp. 55
    • Tanaka, H.1
  • 39
    • 0030575742 scopus 로고    scopus 로고
    • 0009-2614,. 10.1016/0009-2614(96)01042-1
    • R. E. Westacott and P. M. Rodger, Chem. Phys. Lett. 0009-2614 262, 47 (1996). 10.1016/0009-2614(96)01042-1
    • (1996) Chem. Phys. Lett. , vol.262 , pp. 47
    • Westacott, R.E.1    Rodger, P.M.2
  • 47
    • 67650760195 scopus 로고
    • Ph.D. thesis, University of Oklahoma.
    • H. A. Palmer, Ph.D. thesis, University of Oklahoma, 1950.
    • (1950)
    • Palmer, H.A.1
  • 50
    • 29244471731 scopus 로고    scopus 로고
    • 0021-9606,. 10.1063/1.2121687
    • J. L. F. Abascal and C. Vega, J. Chem. Phys. 0021-9606 123, 234505 (2005). 10.1063/1.2121687
    • (2005) J. Chem. Phys. , vol.123 , pp. 234505
    • Abascal, J.L.F.1    Vega, C.2
  • 52
    • 33748481964 scopus 로고
    • 0022-3654,. 10.1021/j100161a070
    • A. K. Rappe and W. A. Goddard, J. Phys. Chem. 0022-3654 95, 3358 (1991). 10.1021/j100161a070
    • (1991) J. Phys. Chem. , vol.95 , pp. 3358
    • Rappe, A.K.1    Goddard, W.A.2
  • 54
    • 67650739071 scopus 로고    scopus 로고
    • DL-POLY Version 2.18, CCLRC, Darlesbury Laboratory, Darlesbury, England.
    • W. Smith, M. Leslie, and T. R. Forester, DL-POLY Version 2.18, CCLRC, Darlesbury Laboratory, Darlesbury, England.
    • Smith, W.1    Leslie, M.2    Forester, T.R.3
  • 56
    • 67650725967 scopus 로고    scopus 로고
    • The silicon-silicon nearest neighbor peak of 2.8 Å in zeolites is extremely close to that in clathrate hydrates and hence no scaling of the zeolite unit cell is performed.
    • The silicon-silicon nearest neighbor peak of 2.8 Å in zeolites is extremely close to that in clathrate hydrates and hence no scaling of the zeolite unit cell is performed.
  • 57
    • 67650751222 scopus 로고    scopus 로고
    • The energies of SGT and DDR lie below that of a sodalite structure composed of water. The hydrate of HPF6 forms a similar structure to this although with HF molecules forming part of the framework. Hence any structure with an energy below this SOD framework seems a reasonable candidate hypothetical structure.
    • The energies of SGT and DDR lie below that of a sodalite structure composed of water. The hydrate of HPF6 forms a similar structure to this although with HF molecules forming part of the framework. Hence any structure with an energy below this SOD framework seems a reasonable candidate hypothetical structure.
  • 61
    • 36549091936 scopus 로고
    • 0021-9606,. 10.1063/1.448153
    • E. Whalley, J. Chem. Phys. 0021-9606 81, 4087 (1984). 10.1063/1.448153
    • (1984) J. Chem. Phys. , vol.81 , pp. 4087
    • Whalley, E.1
  • 63
    • 67650759901 scopus 로고    scopus 로고
    • In a recent review (Ref.), the magnitude of this problem is demonstrated by examining the theoretical literature on hydrogen hydrate, which has the sII structure. The review illustrates that different simulators give markedly different occupancies at similar temperatures and pressures, which highlights that very small changes in the free energy surface can cause significant changes in the properties of the clathrate and possibly to the relative stabilities of different clathrate structures.
    • In a recent review (Ref.), the magnitude of this problem is demonstrated by examining the theoretical literature on hydrogen hydrate, which has the sII structure. The review illustrates that different simulators give markedly different occupancies at similar temperatures and pressures, which highlights that very small changes in the free energy surface can cause significant changes in the properties of the clathrate and possibly to the relative stabilities of different clathrate structures.
  • 66
    • 67650759899 scopus 로고    scopus 로고
    • There are 18 water molecules for each large guest in SGT hydrate and 34 water molecules for each large guest in sH. Thus, there is no common unit which can be used to directly compare the energies of these guest containing hydrates.
    • There are 18 water molecules for each large guest in SGT hydrate and 34 water molecules for each large guest in sH. Thus, there is no common unit which can be used to directly compare the energies of these guest containing hydrates.
  • 67


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.