메뉴 건너뛰기




Volumn 25, Issue 5, 2000, Pages 321-338

The structure of liquid methanol: A molecular dynamics study using three-site models

Author keywords

Computer simulations; Methanol; Molecular dynamics; Neutron diffraction

Indexed keywords


EID: 0000870779     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020008024505     Document Type: Article
Times cited : (26)

References (34)
  • 1
    • 36449001591 scopus 로고
    • Molecular clusters and correlations in liquid methanol at room temperature
    • Sarkar, S. and Joarder, R. N. (1993). "Molecular clusters and correlations in liquid methanol at room temperature", J. Chem. Phys., 99, 2032.
    • (1993) J. Chem. Phys. , vol.99 , pp. 2032
    • Sarkar, S.1    Joarder, R.N.2
  • 2
    • 0004496776 scopus 로고
    • The structure of liquid alcohols by neutron and X-ray diffraction. III. Liquid structure of methanol
    • Tanaka, Y., Ohtomo, N. and Arakawa, K. (1985). "The structure of liquid alcohols by neutron and X-ray diffraction. III. Liquid structure of methanol", Bull. Chem. Soc. Japan, 58, 270.
    • (1985) Bull. Chem. Soc. Japan , vol.58 , pp. 270
    • Tanaka, Y.1    Ohtomo, N.2    Arakawa, K.3
  • 3
    • 51149217024 scopus 로고
    • The liquid "structure" of methyl alcohol
    • Zachariasen, W. H. (1935). "The liquid "structure" of methyl alcohol", J. Chem. Phys., 1, 158.
    • (1935) J. Chem. Phys. , vol.1 , pp. 158
    • Zachariasen, W.H.1
  • 4
    • 0000954059 scopus 로고
    • On the structure of methyl alcohol at room temperature
    • Magini, M., Paschina, G. and Paccaluga, G. (1982). "On the structure of methyl alcohol at room temperature", J. Chem. Phys., 77, 2051.
    • (1982) J. Chem. Phys. , vol.77 , pp. 2051
    • Magini, M.1    Paschina, G.2    Paccaluga, G.3
  • 5
    • 17044440458 scopus 로고
    • Hydrogen bonding in liquid methanol and ethanol determined by X-ray diffraction
    • Narten, A. H. and Habenschuss, A. (1984). "Hydrogen bonding in liquid methanol and ethanol determined by X-ray diffraction", J. Chem. Phys., 80, 3387.
    • (1984) J. Chem. Phys. , vol.80 , pp. 3387
    • Narten, A.H.1    Habenschuss, A.2
  • 6
    • 36449009457 scopus 로고
    • Structure in liquid methanol from spatial distribution functions
    • Svishchev, I. M. and Kusalik, P. G. (1994). "Structure in liquid methanol from spatial distribution functions", J. Chem. Phys., 100, 5165.
    • (1994) J. Chem. Phys. , vol.100 , pp. 5165
    • Svishchev, I.M.1    Kusalik, P.G.2
  • 7
    • 33845281708 scopus 로고
    • Molecular dynamics simulation of liquid methanol
    • Haughney, M., Ferrario, M. and Mc Donald, I. R. (1987). "Molecular dynamics simulation of liquid methanol", J. Phys. Chem., 91, 4934.
    • (1987) J. Phys. Chem. , vol.91 , pp. 4934
    • Haughney, M.1    Ferrario, M.2    Mc Donald, I.R.3
  • 8
    • 0001581481 scopus 로고
    • A molecular dynamics study of liquid methanol with a flexible six-site model
    • Hawlicka, E., Palinkas, G. and Heinzinger, K. (1989). "A molecular dynamics study of liquid methanol with a flexible six-site model", Chem. Phys. Lett., 144, 255.
    • (1989) Chem. Phys. Lett. , vol.144 , pp. 255
    • Hawlicka, E.1    Palinkas, G.2    Heinzinger, K.3
  • 9
    • 0000778688 scopus 로고    scopus 로고
    • Structure of liquid methanol by H/ D substitution technique of neutron diffraction
    • in Press
    • Adya, A. K., Bianchi, L. and Wormald, C. J. (2000). "Structure of liquid methanol by H/ D substitution technique of neutron diffraction" J. Chem. Phys. (in Press).
    • (2000) J. Chem. Phys.
    • Adya, A.K.1    Bianchi, L.2    Wormald, C.J.3
  • 10
    • 0030175155 scopus 로고    scopus 로고
    • DL_POLY_2.0: A general purpose parallel molecular dynamics simulation package
    • Smith, W. and Forester, T. R. (1996). "DL_POLY_2.0: a general purpose parallel molecular dynamics simulation package", J. Mol. Graphics, 14, 137.
    • (1996) J. Mol. Graphics , vol.14 , pp. 137
    • Smith, W.1    Forester, T.R.2
  • 11
    • 0000695912 scopus 로고
    • Torsion-vibration-rotation interactions in methanol I. Millimeter wave spectrum
    • Lees, R. M. and Baker, J. G. (1968). "Torsion-vibration-rotation interactions in methanol I. Millimeter wave spectrum", J. Chem. Phys., 48, 5299.
    • (1968) J. Chem. Phys. , vol.48 , pp. 5299
    • Lees, R.M.1    Baker, J.G.2
  • 12
    • 36849141519 scopus 로고
    • The methyl alcohol molecule and its microwave spectrum
    • Ivash, E. V. and Dennison, D. M. (1953). "The methyl alcohol molecule and its microwave spectrum", J. Chem. Phys., 21, 1804.
    • (1953) J. Chem. Phys. , vol.21 , pp. 1804
    • Ivash, E.V.1    Dennison, D.M.2
  • 14
    • 36549092489 scopus 로고
    • The dielectric constant of water, computer simulation with the MCY potential
    • Neumann, M. (1985). "The dielectric constant of water, computer simulation with the MCY potential", J. Chem. Phys., 82, 5663.
    • (1985) J. Chem. Phys. , vol.82 , pp. 5663
    • Neumann, M.1
  • 16
    • 0345471878 scopus 로고
    • The effect of isotopic substitution on self-diffusion in methanol under pressure
    • Hurle, R. L. and Woolf, L. A. (1980). "The effect of isotopic substitution on self-diffusion in methanol under pressure", Aust. J. Chem., 33, 1947.
    • (1980) Aust. J. Chem. , vol.33 , pp. 1947
    • Hurle, R.L.1    Woolf, L.A.2
  • 17
    • 0000432120 scopus 로고
    • The potential calculation and some applications
    • Hockney, R. W. (1970). "The potential calculation and some applications", Methods Comput. Phys., 9, 136.
    • (1970) Methods Comput. Phys. , vol.9 , pp. 136
    • Hockney, R.W.1
  • 18
    • 33646940952 scopus 로고
    • Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
    • Ryckaert, J. P., Ciccotti, G. and Berendsen, H. J. C. (1977). "Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes", J. Comput. Phys., 23, 237.
    • (1977) J. Comput. Phys. , vol.23 , pp. 237
    • Ryckaert, J.P.1    Ciccotti, G.2    Berendsen, H.J.C.3
  • 19
    • 0010869932 scopus 로고
    • An algorithm for rotational motion of rigid molecules
    • Fincham, D. (1981). "An algorithm for rotational motion of rigid molecules", CCP5 Quartely, 2, 6.
    • (1981) CCP5 Quartely , vol.2 , pp. 6
    • Fincham, D.1
  • 20
    • 84856122441 scopus 로고
    • Molecular dynamics investigation of the inter-intramolecular motions in liquid methanol and methanol-water mixtures
    • Palinkas, G., Baco, I. and Heinzinger, K. (1991). "Molecular dynamics investigation of the inter-intramolecular motions in liquid methanol and methanol-water mixtures", Mol. Phys., 73, 897.
    • (1991) Mol. Phys. , vol.73 , pp. 897
    • Palinkas, G.1    Baco, I.2    Heinzinger, K.3
  • 22
    • 0000594934 scopus 로고
    • A molecular dynamics study of liquid methanol with a flexible three-site model
    • Palinkas, G., Hawlicka, E. and Heinzinger, K. (1987). "A molecular dynamics study of liquid methanol with a flexible three-site model", J. Phys. Chem., 91, 4334.
    • (1987) J. Phys. Chem. , vol.91 , pp. 4334
    • Palinkas, G.1    Hawlicka, E.2    Heinzinger, K.3
  • 23
    • 0001153174 scopus 로고
    • Fourier analysis of liquid methyl alcohol
    • Harvey, G. C. (1938). "Fourier analysis of liquid methyl alcohol", J. Chem. Phys., 6, 111.
    • (1938) J. Chem. Phys. , vol.6 , pp. 111
    • Harvey, G.C.1
  • 24
    • 36849106028 scopus 로고
    • Reinvestigation of structures of ethanol and methanol at room temperature
    • Wertz, D. L. and Kruh, R. K. (1967). "Reinvestigation of structures of ethanol and methanol at room temperature", J. Chem. Phys., 47, 388.
    • (1967) J. Chem. Phys. , vol.47 , pp. 388
    • Wertz, D.L.1    Kruh, R.K.2
  • 25
    • 0001744417 scopus 로고
    • Structure and properties of liquid methanol
    • Jorgensen, W. L. (1980). "Structure and properties of liquid methanol", J. Am. Chem. Soc., 102, 543.
    • (1980) J. Am. Chem. Soc. , vol.102 , pp. 543
    • Jorgensen, W.L.1
  • 26
    • 33845557894 scopus 로고
    • Transferable intermolecular potential functions. Application to liquid methanol including internal rotation
    • Jorgensen, W. L. (1981). "Transferable intermolecular potential functions. Application to liquid methanol including internal rotation", J. Am. Chem. Soc., 103, 341.
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 341
    • Jorgensen, W.L.1
  • 27
    • 33751156912 scopus 로고
    • A polarizable intermolecular potential function for simulation of liquid alcohols
    • Gao, J., Habibollazadeh, D. and Shao, L. (1995). "A polarizable intermolecular potential function for simulation of liquid alcohols", J. Phys. Chem., 99, 10400.
    • (1995) J. Phys. Chem. , vol.99 , pp. 10400
    • Gao, J.1    Habibollazadeh, D.2    Shao, L.3
  • 28
    • 0033477117 scopus 로고    scopus 로고
    • Long range order and hydrogen bonding in liquid methanol: A Monte-Carlo simulation
    • Shilov, I. Y., Rode, B. M. and Durov, V. A. (1999). "Long range order and hydrogen bonding in liquid methanol: a Monte-Carlo simulation", Chem. Phys., 241, 75.
    • (1999) Chem. Phys. , vol.241 , pp. 75
    • Shilov, I.Y.1    Rode, B.M.2    Durov, V.A.3
  • 29
    • 0346505844 scopus 로고
    • A computer simulation study of supercooled liquid and amorphous solid methanol
    • Marchi, M. and Klein, M. (1989). "A computer simulation study of supercooled liquid and amorphous solid methanol", Z. Naturforsh., 44(a), 585.
    • (1989) Z. Naturforsh. , vol.44 , Issue.A , pp. 585
    • Marchi, M.1    Klein, M.2
  • 30
    • 0000291225 scopus 로고
    • Optimized intermolecular potential functions for liquid alcohols
    • Jorgensen, W. L. (1986). "Optimized intermolecular potential functions for liquid alcohols", J. Phys. Chem., 90, 1273.
    • (1986) J. Phys. Chem. , vol.90 , pp. 1273
    • Jorgensen, W.L.1
  • 31
    • 0000554989 scopus 로고
    • On the crystal structures, residual entropy and dielectric anomaly of methanol
    • Tauer, K. J. and Lipscomb, W. (1952). "On the crystal structures, residual entropy and dielectric anomaly of methanol", Acta Crystall., 5, 606.
    • (1952) Acta Crystall. , vol.5 , pp. 606
    • Tauer, K.J.1    Lipscomb, W.2
  • 34
    • 0022161196 scopus 로고
    • Neutron diffraction studies of amorphous methyl alcohol
    • Steytler, D. C., Dore, J. C. and Montague, D. G. (1985). "Neutron diffraction studies of amorphous methyl alcohol", J. Non-Cryst. Solids, 74, 303.
    • (1985) J. Non-Cryst. Solids , vol.74 , pp. 303
    • Steytler, D.C.1    Dore, J.C.2    Montague, D.G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.