Molecular dynamics simulations of the structure of mixtures of protic ionic liquids and monovalent and divalent salts at the electrochemical interface
| Autor: | Oscar Cabeza, Víctor Gómez-González, Luis M. Varela, Luis J. Gallego, Borja Docampo-Álvarez, J. Manuel Otero-Mato |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Graphene Ab initio General Physics and Astronomy chemistry.chemical_element Ionic bonding 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention chemistry.chemical_compound Molecular dynamics chemistry law Chemical physics Ionic liquid Lithium Density functional theory Ethylammonium nitrate Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Physical chemistry chemical physics : PCCP. 20(18) |
| ISSN: | 1463-9084 |
| Popis: | We perform molecular dynamics simulations of mixtures of a prototypical protic ionic liquid, ethylammonium nitrate, with lithium or magnesium nitrate (LiNO3/Mg(NO3)2) confined between two graphene walls. The structure of the system is analyzed by means of ionic density profiles, angular orientations of ethylammonium cations close to the wall and the lateral structure of the first layer close to the graphene wall. All these results are compared to those of the corresponding aprotic ionic liquid systems, analyzing the influence of the graphene wall charge in the structure of the protic and aprotic mixtures. Moreover, vibrational densities of states are calculated for the salt cations close to the walls. Finally, we investigate the structure of the mixture with Li salt near the interface using ab initio density functional theory, and the results are compared with those obtained by classical molecular dynamics simulations. |
| Databáze: | OpenAIRE |
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