PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATA
Using the Kirkwood-Buff theory of solutions, the preferential solvation of the N-methylacetamide (NMA), N-methylformamide, (NMF), and N,N-dimethylformamide, (DMF), molecule has been investigated in the binary famide+methanolg mixtures at 313.15 K. Moreover, for the famide+methanolg mixtures, where...
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| Format: | Article |
| Language: | English |
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Gdańsk University of Technology
2001-07-01
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| Series: | TASK Quarterly |
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| Online Access: | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2289 |
| _version_ | 1817984246078242816 |
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| author | JAN ZIELKIEWICZ |
| author_facet | JAN ZIELKIEWICZ |
| author_sort | JAN ZIELKIEWICZ |
| collection | DOAJ |
| description |
Using the Kirkwood-Buff theory of solutions, the preferential solvation of the N-methylacetamide (NMA), N-methylformamide, (NMF), and N,N-dimethylformamide, (DMF), molecule has been investigated in the binary famide+methanolg mixtures at 313.15 K. Moreover, for the famide+methanolg 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.
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| first_indexed | 2024-04-13T23:42:21Z |
| format | Article |
| id | doaj.art-2b1b8029ed5b469fa2f117f39e13cf62 |
| institution | Directory Open Access Journal |
| issn | 1428-6394 |
| language | English |
| last_indexed | 2024-04-13T23:42:21Z |
| publishDate | 2001-07-01 |
| publisher | Gdańsk University of Technology |
| record_format | Article |
| series | TASK Quarterly |
| spelling | doaj.art-2b1b8029ed5b469fa2f117f39e13cf622022-12-22T02:24:26ZengGdańsk University of TechnologyTASK Quarterly1428-63942001-07-0153PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATAJAN ZIELKIEWICZ0Technical University of Gdansk, Department of Chemistry Using the Kirkwood-Buff theory of solutions, the preferential solvation of the N-methylacetamide (NMA), N-methylformamide, (NMF), and N,N-dimethylformamide, (DMF), molecule has been investigated in the binary famide+methanolg mixtures at 313.15 K. Moreover, for the famide+methanolg 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. https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2289amidesalcoholspreferential solvationKirkwood-Buff integralsmolecular dynamics simulations |
| spellingShingle | JAN ZIELKIEWICZ PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATA TASK Quarterly amides alcohols preferential solvation Kirkwood-Buff integrals molecular dynamics simulations |
| title | PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATA |
| title_full | PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATA |
| title_fullStr | PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATA |
| title_full_unstemmed | PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATA |
| title_short | PREFERENTIAL SOLVATION OF AMIDES BY METHANOL – A COMPARISON OF MOLECULAR DYNAMICS CALCULATIONS WITH THE EXPERIMENTAL DATA |
| title_sort | preferential solvation of amides by methanol a comparison of molecular dynamics calculations with the experimental data |
| topic | amides alcohols preferential solvation Kirkwood-Buff integrals molecular dynamics simulations |
| url | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2289 |
| work_keys_str_mv | AT janzielkiewicz preferentialsolvationofamidesbymethanolacomparisonofmoleculardynamicscalculationswiththeexperimentaldata |