Ionic Twin Nanostructural Comparison: Propylammonium Butanoate vs. Butylammonium Propanoate and Their Interactions with Water
Abstract
:1. Introduction
2. Materials and Methods
2.1. Synthesis
- Karl Fischer titration was used to determine the water content following a 12 h cycle.
- Water was extracted using a freeze-drying process at 0.03 mbar pressure. The freeze-drying cycle was carried out twice more, if the water mole percentage was greater than 0.1, or until no decrease in the water content was noticed.
2.2. Methods
2.2.1. X-ray Scattering
2.2.2. Molecular Dynamic Simulation
- Energy minimizations were achieved through the use of both conjugated gradient and steepest descent methods;
- A brief NVT run (20 ps) at 50 K;
- Gradient heating at 298 K in the NPT ensemble using the Berensen weak coupling algorithm [22], with the external pressure set at 1 atm;
- An approximate 2 ns NPT 298 K equilibration; a productive 2 ns NVT simulation with an integration time step of 2 fs and trajectories collected every 1000 steps;
- Periodic Boundary Conditions were applied to all phases of the calculation in order to minimize the crystal artifacts resulting from finite-size effects.
3. Results and Discussion
3.1. Experimental and Computational Characterization of Nanostructure
3.2. Nanostructural Comparison—Structure Factor and Radial Distribution Function Analysis
3.3. Comparison with Other Alkylammonium Alkanoate Ionic Liquids
3.4. Density Analysis
3.5. Effect of Dilution on the Nanostructure
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Ionic Liquid | Pre-Peak (Q1), Å−1 | Correlation Distance (d1), Å | Principal Peak (Q2), Å−1 | Correlation Distance (d2), Å |
---|---|---|---|---|
[N0 0 0 3][C3CO2] | 0.55 | 11.42 | 1.47 | 4.27 |
[N0 0 0 4][C2CO2] | 0.55 | 11.42 | 1.47 | 4.27 |
Ionic Liquid | Densities Density (g/cm3) Experimental Simulated | Percentage Difference | |
---|---|---|---|
[N0 0 0 3][C3CO2] | 0.9441 | 0.9599 | 1.66% |
[N0 0 0 4][C2CO2] | 0.9450 | 0.9556 | 1.12% |
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Salma, U.; Plechkova, N.V.; Gontrani, L.; Carbone, M. Ionic Twin Nanostructural Comparison: Propylammonium Butanoate vs. Butylammonium Propanoate and Their Interactions with Water. Materials 2024, 17, 4071. https://doi.org/10.3390/ma17164071
Salma U, Plechkova NV, Gontrani L, Carbone M. Ionic Twin Nanostructural Comparison: Propylammonium Butanoate vs. Butylammonium Propanoate and Their Interactions with Water. Materials. 2024; 17(16):4071. https://doi.org/10.3390/ma17164071
Chicago/Turabian StyleSalma, Umme, Natalia V. Plechkova, Lorenzo Gontrani, and Marilena Carbone. 2024. "Ionic Twin Nanostructural Comparison: Propylammonium Butanoate vs. Butylammonium Propanoate and Their Interactions with Water" Materials 17, no. 16: 4071. https://doi.org/10.3390/ma17164071