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Volumn 126, Issue 5, 2004, Pages 1356-1357

Molecular Dynamics Simulations of Gas Diffusion in Metal-Organic Frameworks: Argon in CuBTC

Author keywords

[No Author keywords available]

Indexed keywords

ARSENIC DERIVATIVE; COORDINATION COMPOUND; COPPER BENZENE 1,3,5 TRICARBOXYLATE METAL ORGANIC COMPOUND; METAL COMPLEX; METAL OXIDE; NANOPARTICLE; ORGANIC COMPOUND; POLYMER; UNCLASSIFIED DRUG; ZEOLITE;

EID: 1042288187     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja039215+     Document Type: Article
Times cited : (191)

References (26)
  • 15
    • 0001021848 scopus 로고    scopus 로고
    • Molecular Dynamics and Diffusion in Microporous Materials
    • Theodorou, D. N.; Snurr, R. Q.; Bell, A. T. Molecular Dynamics and Diffusion in Microporous Materials. In Comprehensive Supramolecular Chemistry; Alberti, G., Bein, T., Eds.; Pergamon Press: New York, 1996; Vol. 7, pp 507-548.
    • (1996) Comprehensive Supramolecular Chemistry , vol.7 , pp. 507-548
    • Theodorou, D.N.1    Snurr, R.Q.2    Bell, A.T.3
  • 20
    • 1042282264 scopus 로고    scopus 로고
    • note
    • CuBTC crystallizes in the cubic form (Fm3m) with a unit cell dimension ef 26.343 A. The main pores of CuBTC have a diameter of 9 A. It also contains tetrahedral pockets 5 A in diameter.
  • 22
    • 1042293887 scopus 로고    scopus 로고
    • note
    • Potential parameters for the Ar-framework interaction were taken from UFF.19 The parameters for the Ar-Ar interaction were taken from Vishnyakov et al.10


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.