Preferential solvation of amides by methanol - a comparison of molecular dynamics calculations with the experimental data

• Autorzy: Zielkiewicz J.
• Konferencja: MD Simulations in Poland: 1st National Symposium (28-30.09.2000, Gdańsk)
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

amides; alcohols; preferential solvation; Kirkwood-Buff integrals; molecular dynamics simulations

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2001
• Tom: Vol. 5, No 3
• Strony: 317--329
• Opis fizyczny: Bibliogr. 41 poz., rys., tab.

Twórcy

autor

Zielkiewicz J.

• Department of Chemistry, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland

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