The Mechanical Properties of Poly (Urea-Formaldehyde) Incorporated with Nano-SiO2 by Molecular Dynamics Simulation
Abstract
:1. Introduction
2. Simulation and Experimental Methods
2.1. Materials Models
2.1.1. PUF Model
2.1.2. Nano-SiO2 Model
2.1.3. PUF-SiO2 Models
2.1.4. PUF–SiO2 Interfacial Interaction Model
2.2. Molecular Dynamics (MD) Simulation
2.3. Preparation Method of DCPD/PUF Microcapsules
3. Results
3.1. Density
3.2. Fractional Free Volume
3.3. Mechanical Properties
3.3.1. Micromechanical Properties
3.3.2. Mechanical Properties of DCPD/PUF Microcapsules
4. Mechanism Analysis
4.1. Interfacial Binding Energy
4.2. The Interfacial Hydrogen Bond Number
4.3. Interfacial Interaction Mechanism
5. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Model | Before NPT-MD | After NPT-MD | ||
---|---|---|---|---|
Cell Length (Å) | Density (g/cm³) | Cell Length (Å) | Density (g/cm³) | |
37PUF-0SiO2-0% | 56.4 | 0.5 | 42.30 ± 0.02 | 1.184 ± 0.002 |
37PUF-1SiO2-2.6% | 56.9 | 0.5 | 41.28 ± 0.03 | 1.307 ± 0.003 |
25PUF-1SiO2-3.7% | 50.1 | 0.5 | 35.81 ± 0.04 | 1.369 ± 0.004 |
18PUF-1SiO2-5.3% | 45.1 | 0.5 | 31.87 ± 0.03 | 1.418 ± 0.003 |
14PUF-1SiO2-6.7% | 41.7 | 0.5 | 29.89 ± 0.07 | 1.424 ± 0.008 |
12PUF-1SiO2-7.9% | 39.7 | 0.5 | 27.59 ± 0.01 | 1.491 ± 0.001 |
Model | Free Volume (Å3) | Occupied Volume (Å3) | FFV (%) |
---|---|---|---|
37PUF-0SiO2 -0% | 21,173.85 ± 50.05 | 54,427.06 ± 50.05 | 28.01 ± 0.07 |
37PUF-1SiO2 -2.6% | 14,257.58 ± 19.32 | 55,946.39 ± 19.32 | 20.31 ± 0.03 |
25PUF-1SiO2-3.7% | 7626.71 ± 35.83 | 38,145.95 ± 35.83 | 16.66 ± 0.08 |
18PUF-1SiO2 -5.3% | 4422.97 ± 38.81 | 27,870.26 ± 38.81 | 13.70 ± 0.12 |
14PUF-1SiO2-6.7% | 3253.46 ± 30.22 | 23,026.51 ± 30.22 | 12.38 ± 0.09 |
12PUF-1SiO2 -7.9% | 2006.52 ± 14.26 | 18,961.32 ± 14.26 | 9.56 ± 0.07 |
Model | 37PUF-0SiO2-0% | 37PUF-1SiO2-2.6% | 25PUF-1SiO2-3.7% | 18PUF-1SiO2-5.3% | 14PUF-1SiO2-6.7% | 12PUF-1SiO2-7.9% |
---|---|---|---|---|---|---|
2.7527 ± 0.3781 | 3.2839 ± 0.3051 | 3.8483 ± 0.1840 | 4.7356 ± 0.4571 | 4.9852 ± 0.5445 | 5.7648 ± 0.2067 | |
7.6535 ± 0.5467 | 9.4918 ± 0.3322 | 12.1510 ± 0.2894 | 10.7983 ± 1.3888 | 12.3678 ± 1.5087 | 15.0725 ± 0.2480 | |
8.5477 ± 0.2839 | 10.3343 ± 0.3099 | 10.5001 ± 0.1673 | 12.5241 ± 0.8194 | 12.8983 ± 1.4587 | 13.3956 ± 0.2276 | |
9.0590 ± 0.6414 | 9.8329 ± 0.1831 | 10.6432 ± 0.1875 | 11.5590 ± 0.4832 | 11.3454 ± 1.2693 | 12.5315 ± 0.2640 | |
2.5086 ± 0.1973 | 2.9983 ± 0.1460 | 3.1127 ± 0.1185 | 3.8134 ± 0.2170 | 3.8561 ± 0.2649 | 4.0825 ± 0.2050 | |
2.5624 ± 0.0687 | 2.9176 ± 0.1447 | 3.1466 ± 0.0813 | 3.3067 ± 0.6514 | 3.5843 ± 1.2084 | 4.5313 ± 0.1048 | |
2.1790 ± 0.0503 | 2.8749 ± 0.1844 | 2.7866 ± 0.0943 | 2.0627 ± 1.1979 | 2.8310 ± 1.1607 | 4.0137 ± 0.0595 | |
6.28 ± 0.38 | 7.56 ± 0.21 | 7.92 ± 0.47 | 8.09 ± 0.33 | 8.94 ± 0.62 | 10.75 ± 0.67 | |
5.20 ± 0.04 | 5.98 ± 0.02 | 7.08 ± 0.02 | 7.55 ± 0.04 | 7.64 ± 0.24 | 8.05 ± 0.06 | |
2.42 ± 0.02 | 2.93 ± 0.02 | 3.02 ± 0.01 | 3.06 ± 0.07 | 3.42 ± 0.18 | 4.21 ± 0.03 | |
0.30 ± 0.01 | 0.29 ± 0.01 | 0.31 ± 0.02 | 0.32 ± 0.02 | 0.31 ± 0.01 | 0.28 ± 0.03 | |
0.24 ± 0.18 | 0.29 ± 0.16 | 0.74 ± 0.06 | 0.92 ± 0.24 | 1.13 ± 0.28 | 1.68 ± 0.00 |
System | ||||||
---|---|---|---|---|---|---|
PUF–SiO2 | 36,578,757.7 ± 6.9 | 36,579,050.3 ± 0.2 | –225.7 ± 7.3 | –66.8 ± 0.2 | 66.8 ± 0.2 | –45.1 ± 0.8 |
Model | |||||
---|---|---|---|---|---|
37PUF-0SiO2-0% | 4369 ± 18 | 4369 ± 18 | 0 ± 0 | 0 ± 0 | 0.00 ± 0.00 |
37PUF-1SiO2-2.6% | 4557 ± 10 | 4369 ± 18 | 27 ± 0 | 161 ± 8 | 3.69 ± 0.17 |
25PUF-1SiO2-3.7% | 3046 ± 9 | 2880 ± 11 | 27 ± 0 | 139 ± 2 | 4.83 ± 0.05 |
18PUF-1SiO2-5.3% | 2272 ± 4 | 2120 ± 6 | 27 ± 0 | 125 ± 2 | 5.90 ± 0.08 |
14PUF-1SiO2-6.7% | 1710 ± 8 | 1568 ± 10 | 27 ± 0 | 113 ± 2 | 7.20 ± 0.08 |
12PUF-1SiO2-7.9% | 1593 ± 9 | 1436 ± 12 | 27 ± 0 | 126 ± 3 | 8.75 ± 0.14 |
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Zhang, Y.; Wang, Y.; Li, Y.; Zhang, Z. The Mechanical Properties of Poly (Urea-Formaldehyde) Incorporated with Nano-SiO2 by Molecular Dynamics Simulation. Polymers 2019, 11, 1447. https://doi.org/10.3390/polym11091447
Zhang Y, Wang Y, Li Y, Zhang Z. The Mechanical Properties of Poly (Urea-Formaldehyde) Incorporated with Nano-SiO2 by Molecular Dynamics Simulation. Polymers. 2019; 11(9):1447. https://doi.org/10.3390/polym11091447
Chicago/Turabian StyleZhang, Yanfang, Youyuan Wang, Yudong Li, and Zhanxi Zhang. 2019. "The Mechanical Properties of Poly (Urea-Formaldehyde) Incorporated with Nano-SiO2 by Molecular Dynamics Simulation" Polymers 11, no. 9: 1447. https://doi.org/10.3390/polym11091447