메뉴 건너뛰기




Volumn 47, Issue 15, 2008, Pages 5169-5174

Aqueous partial molar volumes from simulation and individual group contributions

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; CORRELATION FUNCTIONS; DIFFERENT SOLUTES; GROUP CONTRIBUTION; GROUP CONTRIBUTIONS; HYDRATION SHELLS; INTERACTION POTENTIALS; KIRKWOOD-BUFF INTEGRALS; LONG-RANGE OSCILLATORY; METHYLENE CARBONS; MOLECULAR SIMULATIONS; MOLECULAR SPECIES; ORGANIC SOLUTES; PARTIAL MOLAR VOLUMES; VOLUMETRIC PROPERTIES;

EID: 49549089060     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie0714448     Document Type: Article
Times cited : (20)

References (25)
  • 2
    • 33751132430 scopus 로고
    • The Statistical Mechanical Theory of Solutions. I
    • Kirkwood, J. G.; Buff, F. P. The Statistical Mechanical Theory of Solutions. I. J. Chem. Phys. 1951, 19, 774.
    • (1951) J. Chem. Phys , vol.19 , pp. 774
    • Kirkwood, J.G.1    Buff, F.P.2
  • 3
    • 33748658848 scopus 로고    scopus 로고
    • Thermodynamics of the Hydration Shell. 2. Excess Volume and Compressibility of a Hydrophobic Solute
    • Matubayasi, N.; Levy, R. M. Thermodynamics of the Hydration Shell. 2. Excess Volume and Compressibility of a Hydrophobic Solute. J. Phys. Chem. 1996, 100, 2681.
    • (1996) J. Phys. Chem , vol.100 , pp. 2681
    • Matubayasi, N.1    Levy, R.M.2
  • 5
    • 7044260907 scopus 로고    scopus 로고
    • Nonideal Effects on the Excess Volume from Small to Large Cavities in TIP4P Water
    • Floris, F. M. Nonideal Effects on the Excess Volume from Small to Large Cavities in TIP4P Water. J. Phys. Chem. B 2004, 108, 16244.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 16244
    • Floris, F.M.1
  • 6
    • 33751159001 scopus 로고
    • Thermodynamics of the Hydration Shell. 1. Excess Energy of a Hydrophobic Solute
    • Matubayasi, N.; Reed, L. H.; Levy, R. M. Thermodynamics of the Hydration Shell. 1. Excess Energy of a Hydrophobic Solute. J. Phys. Chem. 1994, 98, 10640.
    • (1994) J. Phys. Chem , vol.98 , pp. 10640
    • Matubayasi, N.1    Reed, L.H.2    Levy, R.M.3
  • 7
    • 0001047740 scopus 로고
    • Evaluation of Functional Group Contributions to Excess Volumetric Properties of Solvated Molecules
    • Lockwood, D. M.; Rossky, P. J. Evaluation of Functional Group Contributions to Excess Volumetric Properties of Solvated Molecules. J. Phys. Chem. B 1999, 103, 1982.
    • (1982) J. Phys. Chem. B , vol.1999 , pp. 103
    • Lockwood, D.M.1    Rossky, P.J.2
  • 8
    • 0034604175 scopus 로고    scopus 로고
    • Functional Group Contributions to Partial Molar Compressibilities of Alcohols in Water
    • Lockwood, D. M.; Rossky, P. J.; Levy; R. M. Functional Group Contributions to Partial Molar Compressibilities of Alcohols in Water. J. Phys. Chem. B 2000, 104, 4210.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 4210
    • Lockwood, D.M.1    Rossky, P.J.2    Levy, R.M.3
  • 9
    • 9944232242 scopus 로고
    • Group Contribution to the Thermodynamic Properties of Non-Ionic Organic Solutes in Dilute Aqueous Solution
    • Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. Group Contribution to the Thermodynamic Properties of Non-Ionic Organic Solutes in Dilute Aqueous Solution. J. Solution Chem. 1981, 10, 563.
    • (1981) J. Solution Chem , vol.10 , pp. 563
    • Cabani, S.1    Gianni, P.2    Mollica, V.3    Lepori, L.4
  • 10
    • 49549119637 scopus 로고
    • Solvation. A Molecular Dynamics Study of a Dipeptide in Water
    • Rossky, P. J.; Karplus, M. Solvation. A Molecular Dynamics Study of a Dipeptide in Water. J. Am. Chem. Soc. 1979, 45, 5531.
    • (1979) J. Am. Chem. Soc , vol.45 , pp. 5531
    • Rossky, P.J.1    Karplus, M.2
  • 11
    • 0039712663 scopus 로고    scopus 로고
    • Group Contributions to the Partial Molar Volume of Ionic Organic Solutes in Aqueous Solution
    • Gianni, P.; Lepori, L. Group Contributions to the Partial Molar Volume of Ionic Organic Solutes in Aqueous Solution. J. Solution Chem. 1996, 25, 1.
    • (1996) J. Solution Chem , vol.25 , pp. 1
    • Gianni, P.1    Lepori, L.2
  • 12
    • 0030787855 scopus 로고    scopus 로고
    • Partial Volumes and Compressibilities of Extended Polypeptide Chains in Aqueous Solution: Additivity Scheme and Implication of Protein Unfolding at Normal and High Pressure
    • Kharakoz, D. P. Partial Volumes and Compressibilities of Extended Polypeptide Chains in Aqueous Solution: Additivity Scheme and Implication of Protein Unfolding at Normal and High Pressure. Biochemistry 1997, 36, 10276.
    • (1997) Biochemistry , vol.36 , pp. 10276
    • Kharakoz, D.P.1
  • 13
    • 0001620253 scopus 로고    scopus 로고
    • Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes
    • Garde, S.; Hummer, G.; Garcia, A. E.; Pratt, L. R.; Paulaitis, M. E. Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes. Phys. Rev. E 1996, 53, R4310.
    • (1996) Phys. Rev. E , vol.53
    • Garde, S.1    Hummer, G.2    Garcia, A.E.3    Pratt, L.R.4    Paulaitis, M.E.5
  • 14
    • 33748619519 scopus 로고    scopus 로고
    • Entropy of hydrophobic hydration: Extension to hydrophobic chains
    • Ashbaugh, H. S.; Paulaitis, M. E. Entropy of hydrophobic hydration: Extension to hydrophobic chains. J. Phys. Chem. 1996, 100, 1900.
    • (1996) J. Phys. Chem , vol.100 , pp. 1900
    • Ashbaugh, H.S.1    Paulaitis, M.E.2
  • 15
    • 0035980398 scopus 로고    scopus 로고
    • Effect of solute size and solute-water attractive interactions on hydration water structure around hydrophobic solutes
    • Ashbaugh, H. S.; Paulaitis, M. E. Effect of solute size and solute-water attractive interactions on hydration water structure around hydrophobic solutes. J. Am. Chem. Soc. 2001, 123, 10721.
    • (2001) J. Am. Chem. Soc , vol.123 , pp. 10721
    • Ashbaugh, H.S.1    Paulaitis, M.E.2
  • 17
    • 33748304528 scopus 로고    scopus 로고
    • Monomer Hydrophobicity as a Mechanism for the LCST Behavior of Polyethylene oxide) in Water
    • Ashbaugh, H. S.; Paulaitis, M. E. Monomer Hydrophobicity as a Mechanism for the LCST Behavior of Polyethylene oxide) in Water. Ind. Eng. Chem. Res. 2006, 45, 5531.
    • (2006) Ind. Eng. Chem. Res , vol.45 , pp. 5531
    • Ashbaugh, H.S.1    Paulaitis, M.E.2
  • 18
    • 23444454552 scopus 로고    scopus 로고
    • Case, D. A.; Cheatha III, T. E.; Darden, T.; Gohlke, H.; Luo, R.; Merz, J., K. M.; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. The AMBER biomolecular simulation programs. J. Comput. Chem. 2005, 26, 1668.
    • Case, D. A.; Cheatha III, T. E.; Darden, T.; Gohlke, H.; Luo, R.; Merz, J., K. M.; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. The AMBER biomolecular simulation programs. J. Comput. Chem. 2005, 26, 1668.
  • 23
    • 49549114123 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cosi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukada, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klne, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T, Al-Laham, M. A, Peg, C
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.;, Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cosi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukada, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klne, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peg, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03; Gaussian, Inc, Pittsburgh, PA, 2003.
  • 24
    • 3042524904 scopus 로고    scopus 로고
    • Bayly, C. I.; Ciepiak; Cornell, W. D.; Kollman, P. A. A. Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Determining Atom-Centered Charges: The RESP Model. J. Phys. Chem. 1993, 97, 10269.
    • Bayly, C. I.; Ciepiak; Cornell, W. D.; Kollman, P. A. A. Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Determining Atom-Centered Charges: The RESP Model. J. Phys. Chem. 1993, 97, 10269.
  • 25
    • 33846823909 scopus 로고
    • Particle mesh Ewald: An N-log(N) method for Ewald sums in large systems
    • Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An N-log(N) method for Ewald sums in large systems. J. Chem. Phys. 1993, 98, 10089.
    • (1993) J. Chem. Phys , vol.98 , pp. 10089
    • Darden, T.1    York, D.2    Pedersen, L.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.