Molecular Dynamics Simulations on the Adsorbed Monolayers of N-Dodecyl Betaine at the Air–Water Interface
Abstract
:1. Introduction
2. Results and Discussion
2.1. Distribution of Water Molecules around Polar Heads
2.2. Hydrogen Bonds between Water Molecules and Polar Heads
2.3. Tilted Angle at the Interface
2.4. Gauche Defects of NDB Molecule
2.5. The Thickness of Different NDB Monolayers
2.6. Weak Interaction Analysis
3. Materials and Methods
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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System | 0.44 nm2 | 0.53 nm2 | 0.79 nm2 | 1 nm2 | 2.56 nm2 | 4 nm2 | 16 nm2 | 64 nm2 |
Hydrogen bond number | 4.14 ± 0.08 | 4.21 ± 0.09 | 4.31 ± 0.11 | 4.36 ± 0.13 | 4.47 ± 0.19 | 4.61 ± 0.24 | 4.85 ± 0.45 | 4.98 ± 0.87 |
Coordination number | 5.31 ± 0.11 | 5.47 ± 0.13 | 5.62 ± 0.16 | 5.70 ± 0.19 | 5.89 ± 0.29 | 6.12 ± 0.36 | 6.60 ± 0.64 | 6.89 ± 1.21 |
Lifetime | 14.84 ps | 14.17 ps | 12.94 ps | 12.31 ps | 10.78 ps | 9.75 ps | 8.63 ps | 8.10 ps |
Interfacial | Thickness | (nm) | ||||||
---|---|---|---|---|---|---|---|---|
System | 0.44 nm2 | 0.53 nm2 | 0.79 nm2 | 1 nm2 | 2.25 nm2 | 4 nm2 | 16 nm2 | 64 nm2 |
Thickness | 1.50 | 1.48 | 1.40 | 1.33 | 0.97 | 0.74 | 0.62 | 0.60 |
0.44 nm2 | 0.53 nm2 | 0.79 nm2 | 1 nm2 | 2.56 nm2 | 4 nm2 | 16 nm2 | 64 nm2 | |
NDB | 288 | 242 | 162 | 128 | 50 | 32 | 8 | 2 |
H2O | 16,586 | 16,667 | 16,824 | 16,904 | 17,042 | 17,074 | 17,115 | 17,128 |
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Zhang, C.; Cao, L.; Jiang, Y.; Huang, Z.; Liu, G.; Wei, Y.; Xia, Q. Molecular Dynamics Simulations on the Adsorbed Monolayers of N-Dodecyl Betaine at the Air–Water Interface. Molecules 2023, 28, 5580. https://doi.org/10.3390/molecules28145580
Zhang C, Cao L, Jiang Y, Huang Z, Liu G, Wei Y, Xia Q. Molecular Dynamics Simulations on the Adsorbed Monolayers of N-Dodecyl Betaine at the Air–Water Interface. Molecules. 2023; 28(14):5580. https://doi.org/10.3390/molecules28145580
Chicago/Turabian StyleZhang, Chengfeng, Lulu Cao, Yongkang Jiang, Zhiyao Huang, Guokui Liu, Yaoyao Wei, and Qiying Xia. 2023. "Molecular Dynamics Simulations on the Adsorbed Monolayers of N-Dodecyl Betaine at the Air–Water Interface" Molecules 28, no. 14: 5580. https://doi.org/10.3390/molecules28145580