Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid water
The aqueous solvation shell of a Na<sup>+</sup>-Cl<sup>-</sup> pair is studied using Car-Parrinello molecular dynamics simulations. Water-mediated and contact states of the ion pair are investigated. The first hydration shell of the Na<sup>+</sup> ion is found to...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2004-01-01
|
| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.5488/CMP.7.4.683 |
| _version_ | 1818559742631477248 |
|---|---|
| author | J.M.Khalack A.P.Lyubartsev |
| author_facet | J.M.Khalack A.P.Lyubartsev |
| author_sort | J.M.Khalack |
| collection | DOAJ |
| description | The aqueous solvation shell of a Na<sup>+</sup>-Cl<sup>-</sup> pair is studied using Car-Parrinello molecular dynamics simulations. Water-mediated and contact states of the ion pair are investigated. The first hydration shell of the Na<sup>+</sup> ion is found to be octahedral with one vacant position for both states. In the contact state one of the water molecules is substituted by the Cl<sup>-</sup> ion. The first hydration shell of the Cl<sup>-</sup> is less structured and strongly effected by the proximity of the Na<sup>+</sup> in the contact state. The oxygen coordination numbers for Na<sup>+</sup> and Cl<sup>-</sup> are 4.9 and 5.6 for the water-mediated state, and 3.6 and 6.4 for the contact state. The corresponding hydrogen coordination numbers are 10.9 and 5.2; 9.2 and 3.9, respectively. |
| first_indexed | 2024-12-14T00:29:30Z |
| format | Article |
| id | doaj.art-e2ae500660fd49de9bbff297f9198c31 |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-12-14T00:29:30Z |
| publishDate | 2004-01-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-e2ae500660fd49de9bbff297f9198c312022-12-21T23:24:55ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2004-01-017468369810.5488/CMP.7.4.683Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid waterJ.M.KhalackA.P.LyubartsevThe aqueous solvation shell of a Na<sup>+</sup>-Cl<sup>-</sup> pair is studied using Car-Parrinello molecular dynamics simulations. Water-mediated and contact states of the ion pair are investigated. The first hydration shell of the Na<sup>+</sup> ion is found to be octahedral with one vacant position for both states. In the contact state one of the water molecules is substituted by the Cl<sup>-</sup> ion. The first hydration shell of the Cl<sup>-</sup> is less structured and strongly effected by the proximity of the Na<sup>+</sup> in the contact state. The oxygen coordination numbers for Na<sup>+</sup> and Cl<sup>-</sup> are 4.9 and 5.6 for the water-mediated state, and 3.6 and 6.4 for the contact state. The corresponding hydrogen coordination numbers are 10.9 and 5.2; 9.2 and 3.9, respectively.http://dx.doi.org/10.5488/CMP.7.4.683ab initio molecular dynamicshydrationSodium ionChloride ion |
| spellingShingle | J.M.Khalack A.P.Lyubartsev Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid water Condensed Matter Physics ab initio molecular dynamics hydration Sodium ion Chloride ion |
| title | Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid water |
| title_full | Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid water |
| title_fullStr | Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid water |
| title_full_unstemmed | Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid water |
| title_short | Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid water |
| title_sort | car parrinello molecular dynamics simulations of na sup sup cl sup sup ion pair in liquid water |
| topic | ab initio molecular dynamics hydration Sodium ion Chloride ion |
| url | http://dx.doi.org/10.5488/CMP.7.4.683 |
| work_keys_str_mv | AT jmkhalack carparrinellomoleculardynamicssimulationsofnasupsupclsupsupionpairinliquidwater AT aplyubartsev carparrinellomoleculardynamicssimulationsofnasupsupclsupsupionpairinliquidwater |