Composition-Dependent Dielectric Properties of DMF-Water Mixtures by Molecular Dynamics Simulations
Abstract
:1. Introduction
2. Methodology
2.1. Force fielids and simulation details
3. Results and Discussion
3.1. Theoretical framework
4. Dynamic Dielectric Properties
4.1. Dipole density time correlations
4.2. Dielectric relaxation
5. Summary
Acknowledgments
References and Notes
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ɛ/kJmol−1 | σ/nm | q/e | |
---|---|---|---|
WATER O | 0.6694 | 0.3120 | 0 |
H | 0 | 0 | 0.2410 |
Lp | 0 | 0 | −0.2410 |
DMF OF | 0.210 | 0.2960 | −0.500 |
C (C = O) | 0.105 | 0.3750 | 0.500 |
HF (C = O) | 0.015 | 0.2420 | 0 |
N | 0.170 | 0.3250 | −0.140 |
CM (N–CH3) | 0.066 (0.087) | 0.3500 (0.3300) | −0.240 |
HM (N–CH3) | 0.030 | 0.2500 | 0.060 |
DMF | H2O | Concentratioṇ mol/l) | ρ/(g/cm3) (T = 298K) | Lbox |
---|---|---|---|---|
0 | 216 | 0 | 0.9971 | 1.8645 |
30 | 115 | 0.2068 | 0.9959 | 1.9230 |
40 | 84 | 0.3226 | 0.9893 | 1.9529 |
50 | 61 | 0.4505 | 0.9799 | 2.0046 |
60 | 26 | 0.6976 | 0.9615 | 2.0314 |
70 | 12 | 0.8235 | 0.9533 | 2.1092 |
xD | a1 | τ1/ps | a2 | τ2/ps | τD/ps | τEXP/ps |
---|---|---|---|---|---|---|
0 | 0.99 | 8.8 | 0 | 0 | 8.2 | 8.6 |
0.1266 | 0.93 | 28.3 | 0.09 | 1.2 | 15.4 | 16.2 |
0.4226 | 0.93 | 93.0 | 0.08 | 2.6 | 16.7 | 18.0 |
0.5505 | 0.92 | 102.0 | 0.09 | 3.2 | 25.1 | 27.2 |
0.6976 | 0.90 | 46.0 | 0.12 | 2.4 | 23.4 | 26.2 |
0.8235 | 0.87 | 20.4 | 0.13 | 1.3 | 19.0 | 22.5 |
1.0 | 0.81 | 10.4 | 0.21 | 0.85 | 9.8 | 10.2 |
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Jia, G.-Z.; Huang, K.-M.; Yang, L.-J.; Yang, X.-Q. Composition-Dependent Dielectric Properties of DMF-Water Mixtures by Molecular Dynamics Simulations. Int. J. Mol. Sci. 2009, 10, 1590-1600. https://doi.org/10.3390/ijms10041590
Jia G-Z, Huang K-M, Yang L-J, Yang X-Q. Composition-Dependent Dielectric Properties of DMF-Water Mixtures by Molecular Dynamics Simulations. International Journal of Molecular Sciences. 2009; 10(4):1590-1600. https://doi.org/10.3390/ijms10041590
Chicago/Turabian StyleJia, Guo-Zhu, Ka-Ma Huang, Li-Jun Yang, and Xiao-Qing Yang. 2009. "Composition-Dependent Dielectric Properties of DMF-Water Mixtures by Molecular Dynamics Simulations" International Journal of Molecular Sciences 10, no. 4: 1590-1600. https://doi.org/10.3390/ijms10041590