- Tytuł:
- Preferential solvation of amides by methanol - a comparison of molecular dynamics calculations with the experimental data
- Autorzy:
- Zielkiewicz, J.
- Powiązania:
- https://bibliotekanauki.pl/articles/1965827.pdf
- Data publikacji:
- 2001
- Wydawca:
- Politechnika Gdańska
- Tematy:
-
amides
alcohols
preferential solvation
Kirkwood-Buff integrals
molecular dynamics simulations - Opis:
- 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.
- Źródło:
-
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2001, 5, 3; 317-329
1428-6394 - Pojawia się w:
- TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
- Dostawca treści:
- Biblioteka Nauki
Artykuł