Identyfikatory
Warianty tytułu
Konferencja
MD Simulations in Poland: 1st National Symposium (28-30.09.2000, Gdańsk)
Języki publikacji
Abstrakty
Using the Kirkwood-Buff theory of solutions, the preferential solvation of the N-methylacet-amide (NMA), N-methylformamide, (NMF), and N,N-dimethylformamide, (DMF), molecule has been investigated in the binary {amide+methanol} mixtures at 313.15 K. Moreover, for the {amide+methanol} mixtures, where amide = NMF, DMF, and NMA, the molecular dynamics calculations at xamide=0.518 were performed. From the obtained molecule-molecule radial distribution functions, (rdf), and atom-atom rdf, it was possible to estimate the local mole fractions around the amide molecule, the orientation effects of molecules within the solvation shell, and a possibility of the formation of complexes. The general picture obtained from analysis of the molecular dynamics results is consistent with the deductions derived from thermodynamic data.
Wydawca
Rocznik
Tom
Strony
317--329
Opis fizyczny
Bibliogr. 41 poz., rys., tab.
Twórcy
autor
- Department of Chemistry, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland
Bibliografia
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- [2] Zielkiewicz J 1998 J. Chem. Soc., Faraday Trans. 94 1713
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- [5] Eberhardt E S and Raines R T 1994 J. Am. Chem. Soc. 116 2149
- [6] Pikkarainen L 1991 Thermochim. Acta 178 311
- [7] Acree W 1984 Thermodynamic Properties of Nonelectrolyte Solutions Academic Press, New York, chapter 8
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- [9] Ben Naim A 1977 J. Chem. Phys. 67 4884
- [10] Ben Naim A 1989 J. Chem. Phys. 93 3809
- [11] Ben Naim A 1990 Pure Appl. Chem. 62 25
- [12] Mansoori A G and Ely J F 1985 Fluid Phase Equilib. 22 253
- [13] Rubio R G, Prolongo U, Cabrerizo M, Diaz Pena M and Renuncio J A R 1986 Fluid Phase Equilib. 26 1
- [14] Rubio R G, Prolongo U, Diaz Pena M and Renuncio J A R 1987 J. Phys. Chem. 91 1177
- [15] Fluctuation Theory of Mixtures Edited by Matteoli E and Mansoori G A; Taylor and Francis, New York, 1990
- [16] Newman K E 1994 Chem. Soc. Rev. 23 31
- [17] Zielkiewicz J 1999 J. Chem. Thermodynam. 31 819
- [18] Zielkiewicz J 1999 J. Chem. Thermodynam. 31 1597
- [19] Zielkiewicz J 1996 J. Chem. Thermodynam. 28 887
- [20] Zielkiewicz J 1995 J. Chem. Thermodynam. 27 1275
- [21] Zielkiewicz J and Oracz P 1990 Fluid Phase Equilib. 59 279
- [22] Zielkiewicz J 1995 J. Chem. Thermodynam. 27 415
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- [28] van Gunsteren W F and Berendsen H J C 1987 Groningen Molecular Simulation (GROMOS) library manual, Biomos, Groningen
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- [32] Zielkiewicz J 1995 J. Phys. Chem. 99 3357
- [33] Drakenberg T and Frosen S 1971 J. Chem. Soc. Chem. Commun. 1404
- [34] Dixon D A, Dobbs K D and Valentini J J 1994 J. Phys. Chem. 98 13435
- [35] Kojima K, Kato T and Nomura H 1984 J. Solution Chem. 13 151
- [36] Adams J E 1998 J. Phys. Chem. 102 7455
- [37] Zielkiewicz J 1997 J. Chem. Thermodynam. 29 229
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Typ dokumentu
Bibliografia
Identyfikator YADDA
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