Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom model for methanol are combined with the force field for io...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2018-06-01
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| Series: | Condensed Matter Physics |
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| Online Access: | https://doi.org/10.5488/CMP.21.23601 |
| _version_ | 1818062301702389760 |
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| author | M. Cruz Sanchez J. Gujt S. Sokolowski O. Pizio |
| author_facet | M. Cruz Sanchez J. Gujt S. Sokolowski O. Pizio |
| author_sort | M. Cruz Sanchez |
| collection | DOAJ |
| description | Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom model for methanol are combined with the force field for ions by Dang [J. Amer. Chem. Soc., 1995, 117, 6954] to describe the entire system. Our principal focus is to study the effects of two variables, namely, the solvent composition and ion concentrations on the solution's density, on the structural properties, self-diffusion coefficients of the species and the dielectric constant. Moreover, we performed a detailed analysis of the first coordination numbers of the species. Trends of the behaviour of the average number of hydrogen bonds between solvent molecules are evaluated. |
| first_indexed | 2024-12-10T14:02:02Z |
| format | Article |
| id | doaj.art-59c071eff1a74701a40443b942e6785c |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-12-10T14:02:02Z |
| publishDate | 2018-06-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-59c071eff1a74701a40443b942e6785c2022-12-22T01:45:46ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792018-06-012122360110.5488/CMP.21.23601Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation resultsM. Cruz SanchezJ. GujtS. SokolowskiO. PizioIsothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom model for methanol are combined with the force field for ions by Dang [J. Amer. Chem. Soc., 1995, 117, 6954] to describe the entire system. Our principal focus is to study the effects of two variables, namely, the solvent composition and ion concentrations on the solution's density, on the structural properties, self-diffusion coefficients of the species and the dielectric constant. Moreover, we performed a detailed analysis of the first coordination numbers of the species. Trends of the behaviour of the average number of hydrogen bonds between solvent molecules are evaluated.https://doi.org/10.5488/CMP.21.23601water-methanol mixtureselectrolyte solutionssodium chloridemicroscopic structuremolecular dynamics simulations |
| spellingShingle | M. Cruz Sanchez J. Gujt S. Sokolowski O. Pizio Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results Condensed Matter Physics water-methanol mixtures electrolyte solutions sodium chloride microscopic structure molecular dynamics simulations |
| title | Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results |
| title_full | Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results |
| title_fullStr | Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results |
| title_full_unstemmed | Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results |
| title_short | Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results |
| title_sort | effects of ion concentration and solvent composition on the properties of water methanol solutions of nacl npt molecular dynamics computer simulation results |
| topic | water-methanol mixtures electrolyte solutions sodium chloride microscopic structure molecular dynamics simulations |
| url | https://doi.org/10.5488/CMP.21.23601 |
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