التفاصيل البيبلوغرافية
| العنوان: |
Understanding the Molecular-Level Structure and Dynamics of Sodium Ions in Water in Ionic Liquid Electrolytes by Molecular Dynamics Simulations |
| المؤلفون: |
Shrayansh Gupta (14247289), Praveenkumar Sappidi (681398) |
| سنة النشر: |
1753 |
| مصطلحات موضوعية: |
Biophysics, Biochemistry, Medicine, Microbiology, Genetics, Plant Biology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, sup >+, mole fraction (<, neat ionic liquid, ionic liquid electrolytes, ionic liquid electrolyte, molecular dynamics simulations, 2 , ionic liquid, x <, ionic liquids, ionic conductivity, electrolyte solutions, methyl imidazolium, level insights, intermolecular interactions, entire range, different anions, >) ranging |
| الوصف: |
In this article, we perform all-atom molecular dynamics simulations to investigate the structure and intermolecular interactions of Na + ions in water-in-ionic liquids. We have considered two ionic liquid systems with the same cation and different anions as (1) 1-benzyl-3-methyl imidazolium [ZMIM + ] tetrafluoroborate [BF – 4 ] and (2) [ZMIM + ] hexafluorophosphate [PF 6 – ]. We have analyzed the inter-molecular structure and dynamics of Na + ions in the ionic liquid electrolyte with an increase in water (H 2 O) mole fraction ( x ) ranging from 0.33 to 0.71. The neat ionic liquid [ZMIM + ][BF 4 – ] and [ZMIM + ][PF 6 – ] coordination structure shows a decrease, with an increase in x . We have observed that Na + ions show significant interaction with ionic liquid [ZMIM + ][PF 6 – ] when compared to [ZMIM + ][BF 4 – ] over the entire range of x considered. The coordination structure of Na + –[PF 6 – ] is more significant when compared to the coordination structure between Na + and [ZMIM + ]. The Na + ions coordinated more with H 2 O and showed a higher intensities in the presence of [ZMIM + ][PF 6 – ] when compared to [ZMIM + ][BF 4 – ]. The diffusion of Na + ions showed an increase in both the electrolyte solutions with the rise in x . The faster diffusion of Na + is seen in the presence of [ZMIM + ] [BF 4 – ]. The ionic conductivity of ionic liquids is higher for [ZMIM + ][BF 4 – ] when compared to [ZMIM + ][PF 6 – ]. Overall, this article provides detailed molecular-level insights into Na + ions in the presence of water in ionic liquids. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Understanding_the_Molecular-Level_Structure_and_Dynamics_of_Sodium_Ions_in_Water_in_Ionic_Liquid_Electrolytes_by_Molecular_Dynamics_Simulations/21711217 |
| DOI: |
10.1021/acs.jced.2c00521.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.jced.2c00521.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.1B512750 |
| قاعدة البيانات: |
BASE |