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Volumn 36, Issue 2, 2005, Pages 145-153

Structural and hydrogen bond analysis for supercritical ethanol: A molecular simulation study

Author keywords

Hydrogen bond; Molecular simulation; Structure; Supercritical ethanol

Indexed keywords

ETHANOL; HYDROGEN BONDS; METHANOL; PHASE EQUILIBRIA; SUPERCRITICAL FLUIDS;

EID: 26944480033     PISSN: 08968446     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.supflu.2005.04.005     Document Type: Article
Times cited : (31)

References (39)
  • 1
    • 1542365410 scopus 로고    scopus 로고
    • NMR study on the reorientational relaxation in supercritical alcohols
    • T. Yamaguchi, N. Matubayasi, and M. Nakahara NMR study on the reorientational relaxation in supercritical alcohols J. Phys. Chem. A 108 2004 1319 1324
    • (2004) J. Phys. Chem. A , vol.108 , pp. 1319-1324
    • Yamaguchi, T.1    Matubayasi, N.2    Nakahara, M.3
  • 3
    • 0030728160 scopus 로고    scopus 로고
    • Hydrogen bonding in liquid alcohols: A computer simulation study
    • J.A. Padro, L. Saiz, and E. Guardia Hydrogen bonding in liquid alcohols: a computer simulation study J. Mol. Struct. 416 1997 243 248
    • (1997) J. Mol. Struct. , vol.416 , pp. 243-248
    • Padro, J.A.1    Saiz, L.2    Guardia, E.3
  • 4
    • 0000488646 scopus 로고
    • How is hydrogen-bonding influenced by solvent density? the spectroscopic study and modeling of the interaction between a proton donor and acceptor from the gas phase to supercritical fluid states
    • S.G. Kazarian, R.B. Gupta, M.J. Clarke, K.P. Johnston, and M. Poliakoff How is hydrogen-bonding influenced by solvent density? The spectroscopic study and modeling of the interaction between a proton donor and acceptor from the gas phase to supercritical fluid states J. Am. Chem. Soc. 115 1993 11099 11109
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 11099-11109
    • Kazarian, S.G.1    Gupta, R.B.2    Clarke, M.J.3    Johnston, K.P.4    Poliakoff, M.5
  • 6
    • 0031676798 scopus 로고    scopus 로고
    • Are there hydrogen bonds in supercritical methanol and ethanol?
    • M.M. Hoffmann, and M.S. Conradi Are there hydrogen bonds in supercritical methanol and ethanol? J. Phys. Chem. B 102 1998 263 271
    • (1998) J. Phys. Chem. B , vol.102 , pp. 263-271
    • Hoffmann, M.M.1    Conradi, M.S.2
  • 7
    • 0000919810 scopus 로고    scopus 로고
    • Pressure and temperature effects on the hydrogen-bond structures of liquid and supercritical fluid methanol
    • S. Bai, and C.R. Yonker Pressure and temperature effects on the hydrogen-bond structures of liquid and supercritical fluid methanol J. Phys. Chem. A 102 1998 8641 8647
    • (1998) J. Phys. Chem. A , vol.102 , pp. 8641-8647
    • Bai, S.1    Yonker, C.R.2
  • 8
    • 0014606471 scopus 로고
    • The PVT behavior of ethyl alcohol at elevated pressures and temperatures
    • H.Y. Lo, and L.I. Stiel The PVT behavior of ethyl alcohol at elevated pressures and temperatures Ind. Eng. Chem. Fundam. 8 1969 713 718
    • (1969) Ind. Eng. Chem. Fundam. , vol.8 , pp. 713-718
    • Lo, H.Y.1    Stiel, L.I.2
  • 9
    • 0000691544 scopus 로고
    • Dielectric behaviour of methanol and related polar fluids at high pressures and temperatures
    • E.U. Franck, and R. Deul Dielectric behaviour of methanol and related polar fluids at high pressures and temperatures Faraday Discuss. Chem. Soc. 66 1978 191 198
    • (1978) Faraday Discuss. Chem. Soc. , vol.66 , pp. 191-198
    • Franck, E.U.1    Deul, R.2
  • 10
    • 0000607046 scopus 로고    scopus 로고
    • Measuring the static dielectric constants of pure carbon dioxide and carbon dioxide mixed with ethanol and toluene at elevated pressures
    • A. Wesch, N. Dahmen, and K.H. Ebert Measuring the static dielectric constants of pure carbon dioxide and carbon dioxide mixed with ethanol and toluene at elevated pressures Ber. Bunsenges. Phys. Chem. 100 1996 1368 1371
    • (1996) Ber. Bunsenges. Phys. Chem. , vol.100 , pp. 1368-1371
    • Wesch, A.1    Dahmen, N.2    Ebert, K.H.3
  • 11
    • 0000291225 scopus 로고
    • Optimized intermolecular potential functions for liquid alcohols
    • W.L. Jorgensen Optimized intermolecular potential functions for liquid alcohols J. Phys. Chem. 90 1986 1276 1284
    • (1986) J. Phys. Chem. , vol.90 , pp. 1276-1284
    • Jorgensen, W.L.1
  • 12
    • 0029912748 scopus 로고    scopus 로고
    • Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
    • W.L. Jorgensen, D.S. Maxwell, and J. Tirado-Rives Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids J. Am. Chem. Soc. 118 1996 11225 11236
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225-11236
    • Jorgensen, W.L.1    Maxwell, D.S.2    Tirado-Rives, J.3
  • 13
    • 0037134595 scopus 로고    scopus 로고
    • Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. Part 5: United-atom description of primary, secondary, and tertiary alcohols
    • B. Chen, J.J. Potoff, and J.I. Siepmann Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. Part 5: united-atom description of primary, secondary, and tertiary alcohols J. Phys. Chem. B 105 2001 3093 3104
    • (2001) J. Phys. Chem. B , vol.105 , pp. 3093-3104
    • Chen, B.1    Potoff, J.J.2    Siepmann, J.I.3
  • 14
    • 0001612295 scopus 로고
    • Molecular simulation of the vapor-liquid coexistence curve of methanol
    • M.E. van Leeuwen, and B. Smit Molecular simulation of the vapor-liquid coexistence curve of methanol J. Phys. Chem. 99 1995 1831 1833
    • (1995) J. Phys. Chem. , vol.99 , pp. 1831-1833
    • Van Leeuwen, M.E.1    Smit, B.2
  • 15
    • 33645858780 scopus 로고
    • Transferable intermolecular potential functions for water, alcohols, and ethers: Application to liquid water
    • W.L. Jorgensen Transferable intermolecular potential functions for water, alcohols, and ethers: application to liquid water J. Am. Chem. Soc. 103 1981 335 340
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 335-340
    • Jorgensen, W.L.1
  • 16
    • 33845281708 scopus 로고
    • Molecular-dynamics simulation of liquid methanol
    • M. Haughney, M. Ferrario, and I.R. McDonald Molecular-dynamics simulation of liquid methanol J. Phys. Chem. 91 1987 4934 4940
    • (1987) J. Phys. Chem. , vol.91 , pp. 4934-4940
    • Haughney, M.1    Ferrario, M.2    McDonald, I.R.3
  • 17
    • 36549098872 scopus 로고
    • Hydrogen bonding in liquid methanol
    • M. Matsumoto, and K.E. Gubbins Hydrogen bonding in liquid methanol J. Phys. Chem. 93 1990 1981 1994
    • (1990) J. Phys. Chem. , vol.93 , pp. 1981-1994
    • Matsumoto, M.1    Gubbins, K.E.2
  • 18
    • 0026911995 scopus 로고
    • Monte Carlo simulation of the water-methanol system
    • X.-W. Wu, Y.-G. Li, J.-F. Lu, and T. Teng Monte Carlo simulation of the water-methanol system Fluid Phase Equil. 77 1992 139 156
    • (1992) Fluid Phase Equil. , vol.77 , pp. 139-156
    • Wu, X.-W.1    Li, Y.-G.2    Lu, J.-F.3    Teng, T.4
  • 19
    • 0031546273 scopus 로고    scopus 로고
    • Structure and dynamics of liquid ethanol
    • L. Saiz, J.A. Padro, and E. Guardia Structure and dynamics of liquid ethanol J. Phys. Chem. B 101 1997 78 86
    • (1997) J. Phys. Chem. B , vol.101 , pp. 78-86
    • Saiz, L.1    Padro, J.A.2    Guardia, E.3
  • 20
    • 0001497593 scopus 로고    scopus 로고
    • Hydrogen bonding in supercritical methanol: A molecular dynamics investigation
    • M. Chalaris, and J. Samios Hydrogen bonding in supercritical methanol: a molecular dynamics investigation J. Phys. Chem. B 103 1999 1161 1166
    • (1999) J. Phys. Chem. B , vol.103 , pp. 1161-1166
    • Chalaris, M.1    Samios, J.2
  • 21
    • 1542303527 scopus 로고    scopus 로고
    • Translational and rotational dynamics in supercritical methanol from molecular dynamics simulation
    • M. Chalaris, and J. Samios Translational and rotational dynamics in supercritical methanol from molecular dynamics simulation Pure Appl. Chem. 76 2004 203 213
    • (2004) Pure Appl. Chem. , vol.76 , pp. 203-213
    • Chalaris, M.1    Samios, J.2
  • 23
    • 0001061046 scopus 로고    scopus 로고
    • Transferable potentials for phase equilibria. Part 1: United-atom description of n-alkanes
    • M.G. Martin, and J.I. Siepmann Transferable potentials for phase equilibria. Part 1: united-atom description of n-alkanes J. Phys. Chem. B 102 1998 2569 2577
    • (1998) J. Phys. Chem. B , vol.102 , pp. 2569-2577
    • Martin, M.G.1    Siepmann, J.I.2
  • 24
    • 0035331383 scopus 로고    scopus 로고
    • Accurate vapour-liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method
    • M. Lisal, W.R. Smith, and I. Nezbeda Accurate vapour-liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method Fluid Phase Equil. 181 2001 127 146
    • (2001) Fluid Phase Equil. , vol.181 , pp. 127-146
    • Lisal, M.1    Smith, W.R.2    Nezbeda, I.3
  • 25
    • 0001576267 scopus 로고    scopus 로고
    • Solvent density inhomogeneities in supercritical fluids
    • S.C. Tucker Solvent density inhomogeneities in supercritical fluids Chem. Rev. 99 1999 391 418
    • (1999) Chem. Rev. , vol.99 , pp. 391-418
    • Tucker, S.C.1
  • 26
    • 0000774575 scopus 로고    scopus 로고
    • The effect of solvent density inhomogeneities on solute dynamics in supercritical fluids: A theoretical perspective
    • S.C. Tucker, and M.W. Maddox The effect of solvent density inhomogeneities on solute dynamics in supercritical fluids: a theoretical perspective J. Phys. Chem. B 102 1998 2437 2453
    • (1998) J. Phys. Chem. B , vol.102 , pp. 2437-2453
    • Tucker, S.C.1    Maddox, M.W.2
  • 27
    • 0033704459 scopus 로고    scopus 로고
    • The correlation between local and long-range structure in compressible supercritical fluids
    • G. Goodyear, M.W. Maddox, and S.C. Tucker The correlation between local and long-range structure in compressible supercritical fluids J. Chem. Phys. 112 2000 10327 10339
    • (2000) J. Chem. Phys. , vol.112 , pp. 10327-10339
    • Goodyear, G.1    Maddox, M.W.2    Tucker, S.C.3
  • 28
    • 2942538086 scopus 로고    scopus 로고
    • On the structural and transport properties of the soft sticky dipole and related single-point water models
    • C.J. Fennell, and J.D. Gezelter On the structural and transport properties of the soft sticky dipole and related single-point water models J. Chem. Phys. 120 2004 9175 9184
    • (2004) J. Chem. Phys. , vol.120 , pp. 9175-9184
    • Fennell, C.J.1    Gezelter, J.D.2
  • 29
    • 0000661708 scopus 로고    scopus 로고
    • Effect of short- and long-range forces on the structure of water: Temperature and density dependence
    • I. Nezbeda, and J. Kolafa Effect of short- and long-range forces on the structure of water: temperature and density dependence Mol. Phys. 97 1999 1105 1116
    • (1999) Mol. Phys. , vol.97 , pp. 1105-1116
    • Nezbeda, I.1    Kolafa, J.2
  • 30
    • 0034634019 scopus 로고    scopus 로고
    • Effect of short and long range forces on the structure of water. Part II: Orientational ordering and the dielectric constant
    • J. Kolafa, and I. Nezbeda Effect of short and long range forces on the structure of water. Part II: orientational ordering and the dielectric constant Mol. Phys. 98 2000 1505 1520
    • (2000) Mol. Phys. , vol.98 , pp. 1505-1520
    • Kolafa, J.1    Nezbeda, I.2
  • 31
    • 0035923222 scopus 로고    scopus 로고
    • Effect of short and long range forces on the properties of fluids. Part III: Dipolar and quadrupolar fluids
    • J. Kolafa, I. Nezbeda, and M. Lisal Effect of short and long range forces on the properties of fluids. Part III: dipolar and quadrupolar fluids Mol. Phys. 99 2001 1751 1764
    • (2001) Mol. Phys. , vol.99 , pp. 1751-1764
    • Kolafa, J.1    Nezbeda, I.2    Lisal, M.3
  • 32
    • 0035392665 scopus 로고    scopus 로고
    • Thermodynamics and structure of molecular clusters in supercritical water
    • A.G. Kalinichev, and S.V. Churakov Thermodynamics and structure of molecular clusters in supercritical water Fluid Phase Equil. 183-184 2001 271 278
    • (2001) Fluid Phase Equil. , vol.183-184 , pp. 271-278
    • Kalinichev, A.G.1    Churakov, S.V.2
  • 33
    • 0000464739 scopus 로고
    • Hydrogen bonding in supercritical water
    • A.A. Chialvo, and P.T. Cummings Hydrogen bonding in supercritical water J. Chem. Phys. 101 1994 4466 4469
    • (1994) J. Chem. Phys. , vol.101 , pp. 4466-4469
    • Chialvo, A.A.1    Cummings, P.T.2
  • 34
    • 0031376261 scopus 로고    scopus 로고
    • Hydrogen bonding in supercritical water. Part 2: Computer simulations
    • A.G. Kalinichev, and J.D. Bass Hydrogen bonding in supercritical water. Part 2: computer simulations J. Phys. Chem. A 101 1997 9720 9727
    • (1997) J. Phys. Chem. A , vol.101 , pp. 9720-9727
    • Kalinichev, A.G.1    Bass, J.D.2
  • 35
    • 11744367106 scopus 로고
    • Molecular dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia
    • M. Ferrario, M. Haughney, I.R. McDonald, and M.L. Klein Molecular dynamics simulation of aqueous mixtures: methanol, acetone, and ammonia J. Chem. Phys. 93 1990 5156 5166
    • (1990) J. Chem. Phys. , vol.93 , pp. 5156-5166
    • Ferrario, M.1    Haughney, M.2    McDonald, I.R.3    Klein, M.L.4
  • 37
    • 4644293730 scopus 로고    scopus 로고
    • Renormalization group theory for fluids including critical region. Part I: Pure fluids
    • J. Mi, C. Zhong, Y.-G. Li, and J. Chen Renormalization group theory for fluids including critical region. Part I: pure fluids Chem. Phys. 305 2004 37 45
    • (2004) Chem. Phys. , vol.305 , pp. 37-45
    • Mi, J.1    Zhong, C.2    Li, Y.-G.3    Chen, J.4
  • 38
    • 15744387600 scopus 로고    scopus 로고
    • Renormalization group theory for fluids including critical region. Part II: Binary mixtures
    • J. Mi, C. Zhong, and Y.-G. Li Renormalization group theory for fluids including critical region. Part II: binary mixtures Chem. Phys. 312 2005 31 38
    • (2005) Chem. Phys. , vol.312 , pp. 31-38
    • Mi, J.1    Zhong, C.2    Li, Y.-G.3
  • 39
    • 0025517266 scopus 로고
    • Equation of state for small, large, polydisperse, and associating molecules
    • S.H. Huang, and M. Radosz Equation of state for small, large, polydisperse, and associating molecules Ind. Eng. Chem. Res. 29 1990 2284 2294
    • (1990) Ind. Eng. Chem. Res. , vol.29 , pp. 2284-2294
    • Huang, S.H.1    Radosz, M.2


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