Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile
Molecular dynamic simulations of Li<sup>+</sup>, and Br<sup>−</sup> ions in acetonitrile were carried out. The simulated structural properties were compared to experimental data. The solvent potentials of Li<sup>+</sup>-Br<sup>−</sup>, Li<sup>+&l...
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MDPI AG
2021-08-01
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| Online Access: | https://www.mdpi.com/2218-2004/9/3/57 |
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| author | Reinhardt Pinzón |
| author_facet | Reinhardt Pinzón |
| author_sort | Reinhardt Pinzón |
| collection | DOAJ |
| description | Molecular dynamic simulations of Li<sup>+</sup>, and Br<sup>−</sup> ions in acetonitrile were carried out. The simulated structural properties were compared to experimental data. The solvent potentials of Li<sup>+</sup>-Br<sup>−</sup>, Li<sup>+</sup>-Li<sup>+</sup>, and Br<sup>−</sup>-Br<sup>−</sup> were evaluated using constrained molecular dynamics (CMD) simulations, to determine the solvent contribution to the total force acting on the solute and estimate the liquid arrangements according to the potential of mean force (PMF) values. The PMF of friction kernels and the passage across the Li<sup>+</sup>-Br<sup>−</sup> barrier was studied using the Grote–Hynes theory. The union-separation development happens in the polarization confining system. |
| first_indexed | 2024-03-10T07:54:40Z |
| format | Article |
| id | doaj.art-e76ce588a6914ab7b50fbe517149c59b |
| institution | Directory Open Access Journal |
| issn | 2218-2004 |
| language | English |
| last_indexed | 2024-03-10T07:54:40Z |
| publishDate | 2021-08-01 |
| publisher | MDPI AG |
| record_format | Article |
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| spelling | doaj.art-e76ce588a6914ab7b50fbe517149c59b2023-11-22T12:01:30ZengMDPI AGAtoms2218-20042021-08-01935710.3390/atoms9030057Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in AcetonitrileReinhardt Pinzón0Centro de Investigaciones Hidráulicas e Hidrotécnicas (CIHH), Universidad Tecnológica de Panamá (UTP), Panamá City P.O. Box 0819-07289, PanamaMolecular dynamic simulations of Li<sup>+</sup>, and Br<sup>−</sup> ions in acetonitrile were carried out. The simulated structural properties were compared to experimental data. The solvent potentials of Li<sup>+</sup>-Br<sup>−</sup>, Li<sup>+</sup>-Li<sup>+</sup>, and Br<sup>−</sup>-Br<sup>−</sup> were evaluated using constrained molecular dynamics (CMD) simulations, to determine the solvent contribution to the total force acting on the solute and estimate the liquid arrangements according to the potential of mean force (PMF) values. The PMF of friction kernels and the passage across the Li<sup>+</sup>-Br<sup>−</sup> barrier was studied using the Grote–Hynes theory. The union-separation development happens in the polarization confining system.https://www.mdpi.com/2218-2004/9/3/57constrained molecular dynamics simulationmean force potentialsacetonitrileions pairassociation-dissociation process |
| spellingShingle | Reinhardt Pinzón Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile Atoms constrained molecular dynamics simulation mean force potentials acetonitrile ions pair association-dissociation process |
| title | Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile |
| title_full | Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile |
| title_fullStr | Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile |
| title_full_unstemmed | Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile |
| title_short | Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile |
| title_sort | constrained molecular dynamic simulation of the potential mean force of lithium bromide ion pairs in acetonitrile |
| topic | constrained molecular dynamics simulation mean force potentials acetonitrile ions pair association-dissociation process |
| url | https://www.mdpi.com/2218-2004/9/3/57 |
| work_keys_str_mv | AT reinhardtpinzon constrainedmoleculardynamicsimulationofthepotentialmeanforceoflithiumbromideionpairsinacetonitrile |