Evolution Process of Fault Silica Aerogel under High Temperatures: A Molecular Dynamics Approach
Abstract
:1. Introduction
2. Results and Discussion
2.1. Evolution Process for Fault Silica Aerogel under Different Temperatures
2.2. Effects of Faults on the Thermal Stability of Aerogel
- (1)
- When the tensile strain is less than 20%, the silica backbone remains stable at 800 K. The silica merging is caused by the thermal vibration. At over 1000 K, the local densification is enhanced, leading to mass transfer.
- (2)
- When the tensile strain is less than 30%, the silica backbone can only remain stable at 500 K. The faults will cause the structure to fracture. At over 1000 K, a sudden fracture is found, and the silica backbone is failed.
2.3. The Role of Faults
3. Conclusions
4. Materials and Methods
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
- Xue, J.; Han, R.; Li, Y.; Zhang, J.; Liu, J.; Yang, Y. Advances in multiple reinforcement strategies and applications for silica aerogel. J. Mater. Sci. 2023, 58, 14255–14283. [Google Scholar] [CrossRef]
- Chen, F.; Zhang, J.; Li, N.; Zhang, C.; Ji, B.; Hu, L.; Zhao, T.; Wang, Z.; Zhang, S. Heat insulating, fire retardant and flexible inorganic nanocomposite paper. Mater. Des. 2018, 144, 281–289. [Google Scholar] [CrossRef]
- Li, C.; Zhang, G.; Lin, L.; Wu, T.; Brunner, S.; Galmarini, S.; Bi, J.; Malfait, W.J.; Zhao, S.; Ostrikov, K. Silica aerogels: From materials research to industrial applications. Int. Mater. Rev. 2023, 68, 862–900. [Google Scholar] [CrossRef]
- Cheng, Y.; Ma, B.; Hu, P.; Zhang, J.; Hu, D.; Wang, J. Flexible and Transformable Ceramic Aerogels via a Fire-Reborn Strategy for Thermal Superinsulation in Extreme Conditions. Adv. Funct. Mater. 2023, 33, 2309148. [Google Scholar] [CrossRef]
- Rashid, A.B.; Shishir, S.I.; Mahfuz, M.A.; Hossain, M.T.; Hoque, M.E. Silica aerogel: Synthesis, characterization, applications, and recent advancements. Part. Part. Syst. Charact. 2023, 40, 2200186. [Google Scholar] [CrossRef]
- Parale, V.G.; Choi, H.; Kim, T.; Phadtare, V.D.; Dhavale, R.P.; Lee, K.Y.; Panda, A.; Park, H.H. One pot synthesis of hybrid silica aerogels with improved mechanical properties and heavy metal adsorption: Synergistic effect of in situ epoxy-thiol polymerization and sol-gel process. Sep. Purif. Technol. 2023, 308, 122934. [Google Scholar] [CrossRef]
- Ransing, A.A.; Dhavale, R.P.; Parale, V.G.; Bangi, U.K.; Choi, H.; Lee, W.; Kim, J.; Wang, Q.; Phadtare, V.D.; Kim, T.; et al. One-Pot Sol–Gel Synthesis of Highly Insulative Hybrid P (AAm-CO-AAc)-Silica Aerogels with Improved Mechanical and Thermal Properties. Gels 2023, 9, 651. [Google Scholar] [CrossRef]
- Ahmad, S.; Ahmad, S.; Sheikh, J.N. Silica centered aerogels as advanced functional material and their applications: A review. J. Non-Cryst. Solids 2023, 611, 122322. [Google Scholar] [CrossRef]
- Sambucci, M.; Savoni, F.; Valente, M. Aerogel technology for thermal insulation of cryogenic tanks—Numerical analysis for comparison with traditional insulating materials. Gels 2023, 9, 307. [Google Scholar] [CrossRef]
- Yang, M.; Sheng, Q.; Guo, L.; Zhang, H.; Tang, G. How gas–solid interaction matters in graphene-doped silica aerogels. Langmuir 2022, 38, 2238–2247. [Google Scholar] [CrossRef]
- Yang, M.; Guo, L.; Tang, G.; Shi, Y.; Sheng, Q.; Li, X. Dual role of two-dimensional graphene in silica aerogel composite: Thermal resistance and heat node. Colloids Surf. A Physicochem. Eng. Asp. 2024, 699, 134632. [Google Scholar] [CrossRef]
- Yang, M.; Guo, L.; Tang, G.; Shi, Y.; Sheng, Q.; Li, X. Tunable gas absorption capability for graphene doped silica aerogel by wrinkle structure: Effects of gas absorption, mechanical properties and thermal insulation. Sep. Purif. Technol. 2024, 336, 126325. [Google Scholar] [CrossRef]
- Song, H.; Dong, H.; Dong, W.; Luo, Y. Atomic-Level Insights into Hollow Silica-Based Materials for Drug Delivery: Effects of Wettability and Porosity. ACS Biomater. Sci. Eng. 2023, 9, 6156–6164. [Google Scholar] [CrossRef]
- Huang, M.; Zhao, Y.; Tang, G.H.; Sun, Q.; Yang, M.; Du, M. Toward Improved Optical Transparency of Silica Nanofibrous Aerogels. Sol. Energy Mater. Sol. Cells 2024, 276, 113032. [Google Scholar] [CrossRef]
- Lu, Y.; Li, X.; Yin, X.; Utomo, H.D.; Tao, N.F.; Huang, H. Silica aerogel as super thermal and acoustic insulation materials. J. Environ. Prot. 2018, 9, 295–308. [Google Scholar] [CrossRef]
- Sharma, J.; Shukla, S.; Singh, O.; Sheikh, J.; Behera, B. Multi-field and multi-scale characterization of non-supercritical dried silica aerogel-based glass blankets: Investigating thermal, mechanical, acoustic, and fire performance. J. Sol-Gel Sci. Technol. 2023, 108, 60–72. [Google Scholar] [CrossRef]
- Jiang, L.; Hu, X.; Yi, G.; Xiao, S.; Xie, Y.; Chen, B.; Wang, J.; Zhang, Z.; Chen, W.; Li, Q.; et al. Effects of carbonization temperature on the thermal characteristics of shape-stable composite phase change materials based on silica aerogel. J. Energy Storage 2023, 72, 108457. [Google Scholar] [CrossRef]
- Liu, P.; Chen, X.; Li, Y.; Cheng, P.; Tang, Z.; Lv, J.; Aftab, W.; Wang, G. Aerogels meet phase change materials: Fundamentals, advances, and beyond. ACS Nano 2022, 16, 15586–15626. [Google Scholar] [CrossRef]
- Kashyap, S.; Kabra, S.; Kandasubramanian, B. Graphene aerogel-based phase changing composites for thermal energy storage systems. J. Mater. Sci. 2020, 55, 4127–4156. [Google Scholar] [CrossRef]
- Cao, F.; Li, Z.; Zhang, Y.; Wang, X.; Zhu, L.; Zhang, S.; Tang, B. Silica-based aerogels encapsulate organic/inorganic composite phase change materials for building thermal management. J. Energy Storage 2024, 97, 112858. [Google Scholar] [CrossRef]
- Ma, L.; Luo, D.; Hu, H.; Li, Q.; Yang, R.; Zhang, S.; Li, D. Energy performance of a rural residential building with PCM-silica aerogel sunspace in severe cold regions. Energy Build. 2023, 280, 112719. [Google Scholar] [CrossRef]
- Zhu, P.; Sun, Y. Elucidating the impact mechanism of temperature and water content on thermal conductivity of hydrated Nafion membranes by molecular dynamics simulation. Int. J. Heat Mass Transf. 2023, 208, 124034. [Google Scholar]
- Liu, Y.; Wu, H.; Zhang, Y.; Yang, J.; He, F. Structure characteristics and hygrothermal performance of silica aerogel composites for building thermal insulation in humid areas. Energy Build. 2020, 228, 110452. [Google Scholar] [CrossRef]
- Lee, H.; Lee, D.; Cho, J.; Kim, Y.O.; Lim, S.; Youn, S.; Jung, Y.C.; Kim, S.Y.; Seong, D.G. Super-insulating, flame-retardant, and flexible poly(dimethylsiloxane) composites based on silica aerogel. Compos. Part A Appl. Sci. Manuf. 2019, 123, 108–113. [Google Scholar] [CrossRef]
- Kang, D.; Jia, S.; Zhao, C.; Ni, Y.; Qi, J.; Kang, Z.; Sui, Y.; Wei, F.; Xiao, B.; Meng, Q. High-temperature resistance performance of silica aerogel composites through fiber reinforcement. Ceram. Int. 2024, 50, 26829–26838. [Google Scholar] [CrossRef]
- Tao, Y.; Mahendran, M. Fire tests and thermal analyses of LSF walls insulated with silica aerogel fibreglass blanket. Fire Saf. J. 2021, 122, 103352. [Google Scholar] [CrossRef]
- Li, C.; Cheng, X.; Li, Z.; Pan, Y.; Huang, Y.; Gong, L. Mechanical, thermal and flammability properties of glass fiber film/silica aerogel composites. J. Non-Cryst. Solids 2017, 457, 52–59. [Google Scholar] [CrossRef]
- Zhou, W.; Fu, W.; Lv, G.; Liu, J.; Peng, H.; Fang, T.; Tan, X.; Chen, Z. Preparation and properties of CaCl2·6H2O/silica aerogel composite phase change material for building energy conservation. J. Mol. Liq. 2023, 382, 121986. [Google Scholar] [CrossRef]
- Lei, Y.; Chen, X.; Song, H.; Hu, Z.; Cao, B. The influence of thermal treatment on the microstructure and thermal insulation performance of silica aerogels. J. Non-Cryst. Solids 2017, 470, 178–183. [Google Scholar] [CrossRef]
- Yang, M.; Tang, G.; Sheng, Q.; Guo, L.; Zhang, H. Atomic-level sintering mechanism of silica aerogels at high temperatures: Structure evolution and solid thermal conductivity. Int. J. Heat Mass Transf. 2022, 199, 123456. [Google Scholar] [CrossRef]
- Patil, S.P.; Shendye, P.; Markert, B. Molecular dynamics simulations of silica aerogel nanocomposites reinforced by glass fibers, graphene sheets and carbon nanotubes: A comparison study on mechanical properties. Compos. Part B Eng. 2020, 190, 107884. [Google Scholar] [CrossRef]
- Thompson, A.P.; Aktulga, H.M.; Berger, R.; Bolintineanu, D.S.; Brown, W.M.; Crozier, P.S.; in’t Veld, P.J.; Kohlmeyer, A.; Moore, S.G.; Nguyen, T.D.; et al. LAMMPS—A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm. 2022, 271, 108171. [Google Scholar] [CrossRef]
- Patil, S.P.; Parale, V.G.; Park, H.H.; Markert, B. Mechanical modeling and simulation of aerogels: A review. Ceram. Int. 2021, 47, 2981–2998. [Google Scholar] [CrossRef]
- Patil, S.P.; Rege, A.; Sagardas; Itskov, M.; Markert, B. Mechanics of nanostructured porous silica aerogel resulting from molecular dynamics simulations. J. Phys. Chem. B 2017, 121, 5660–5668. [Google Scholar] [CrossRef] [PubMed]
- Munetoh, S.; Motooka, T.; Moriguchi, K.; Shintani, A. Interatomic potential for Si–O systems using Tersoff parameterization. Comput. Mater. Sci. 2007, 39, 334–339. [Google Scholar] [CrossRef]
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Yue, W.; Luo, T.; Liu, K. Evolution Process of Fault Silica Aerogel under High Temperatures: A Molecular Dynamics Approach. Gels 2024, 10, 539. https://doi.org/10.3390/gels10080539
Yue W, Luo T, Liu K. Evolution Process of Fault Silica Aerogel under High Temperatures: A Molecular Dynamics Approach. Gels. 2024; 10(8):539. https://doi.org/10.3390/gels10080539
Chicago/Turabian StyleYue, Wenping, Tao Luo, and Kaide Liu. 2024. "Evolution Process of Fault Silica Aerogel under High Temperatures: A Molecular Dynamics Approach" Gels 10, no. 8: 539. https://doi.org/10.3390/gels10080539