Molecular insights into structural and dynamic properties of water molecules in calcium silicate hydrate nanopores: The roles of pore size and temperature
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Abstract
Calcium silicate hydrate is the primary hydration product of Portland cement and plays a crucial role in determining the strength of cement-based materials. The structural and dynamic properties of water molecules within calcium silicate hydrate nanopores have significant implications for the mechanical and durability performance of these materials. However, the influences of pore size and temperature on the properties of water molecules have not been fully explored. In this work, using molecular dynamics simulations and theoretical analysis, the evolution and mechanisms of the structural and dynamic properties of water molecules in different scenarios with various pore sizes and temperatures are systematically investigated. It is shown that the diffusion coefficients of water molecules increase with both pore size and temperature. Moreover, water molecules have a tendency to adsorb onto calcium silicate hydrate substrates, forming a distinct layered structure. As a result, the water molecules near the surfaces of calcium silicate hydrate substrates exhibit limited mobility, leading to smaller diffusion coefficients compared to those in other regions. Additionally, the distinctions in properties between water molecules and Ca2+ ions are elucidated and the underlying mechanisms behind these differences are also unveiled. The results and findings in this work deepen the understanding of structural and dynamic properties of water molecules within calcium silicate hydrate nanopores, providing valuable insights for improving the mechanical and durability performance of cement-based materials.
Document Type: Original article
Cited as: Liu, S., A, H., Tang, S., Kai, M., Yang, Z. Molecular insights into structural and dynamic properties of water molecules in Calcium silicate hydrate nanopores: The roles of pore size and temperature. Capillarity, 2023, 8(2): 23-33. https://doi.org/10.46690/capi.2023.08.01
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A, H., Yang, Z., Hu, R., et al. Molecular origin of wetting characteristics on mineral surfaces. Langmuir, 2023, 39(8): 2932-2942.
Alderete, N., Villagran Zaccardi, Y., Snoeck, D., et al. Capillary imbibition in mortars with natural pozzolan, limestone powder and slag evaluated through neutron radiography, electrical conductivity, and gravimetric analysis. Cement and Concrete Research, 2019, 118: 57-68.
Bordallo, H. N., Aldridge, L. P., Desmedt, A. Water dynamics
in hardened ordinary portland cement paste or concrete: From quasielastic neutron scattering. Journal of PhysicalChemistry B, 2006, 110(36): 17966-17976.
Cao, Q., Xu, Y., Fang, J., et al. Influence of pore size and fatigue loading on NaCl transport properties in C-S-H nanopores: A molecular dynamics simulation. Materials, 2020, 13(3): 700.
Cerveny, S., Arrese-Igor, S., Dolado, J. S., et al. Effect of hydration on the dielectric properties of C-S-H gel. Journal of Chemical Physics, 2011, 134(3): 034509.
Cui, F., Jin, X., Liu, H., et al. Molecular modeling on gulong shale oil and wettability of reservoir matrix. Capillarity, 2022, 5(4): 65-74.
Cygan, R. T., Liang, J.-J., Kalinichev, A. G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B, 2004, 108(4): 1255-1266.
Da, B., Yu, H., Ma, H., et al. Chloride diffusion study of coral concrete in a marine environment. Construction and Building Materials, 2016, 123: 47-58.
Dolado, J. S., Griebel, M., Hamaekers, J. A molecular dynamic study of cementitious calcium silicate hydrate (C S-H) gels. Journal of the American Ceramic Society, 2007, 90(12): 3938-3942.
Greener, J., Peemoeller, H., Choi, C., et al. Monitoring of hydration of white cement paste with proton nmr spinspin relaxation. Journal of the American Ceramic Society, 2004, 83(3): 623-627.
Hall, C. Capillary imbibition in cement-based materials with time-dependent permeability. Cement and Concrete Research, 2019, 124: 105835.
Heinz, O., Heinz, H. Cement interfaces: Current understanding, challenges, and opportunities. Langmuir, 2021, 37(21): 6347-6356.
Hou, D., Li, Z. Molecular dynamics study of water and ions transport in nano-pore of layered structure: A case study of tobermorite. Microporous and Mesoporous Materials, 2014a, 195: 9-20.
Hou, D., Li, Z. Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: Case study of jennite. Journal of Materials in Civil Engineering, 2014b, 26(5): 930-940.
Hou, D., Li, Z., Zhao, T., et al. Water transport in the nano-pore of the calcium silicate phase: Reactivity, structure and dynamics. Physical Chemistry Chemical Physics, 2015, 17(2): 1411-1423.
Hou, D., Lu, Z., Li, X., et al. Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms. Car bon, 2017, 115: 188-208.
Hou, D., Zheng, H., Wang, P., et al. Molecular insight in the wetting behavior of nanoscale water droplet on CSH surface: Effects of Ca/Si ratio. Applied Surface Science, 2022, 587: 152811.
Ioannidou, K., Krakowiak, K. J., Bauchy, M., et al. Mesoscale texture of cement hydrates. Proceedings of the National Academy of Sciences of the United States of America, 2016, 113(8): 2029-2034.
Ioannidou, K., Labbez, C., Masoero, E. A review of coarse grained and mesoscale simulations of C-S-H. Cement and Concrete Research, 2022, 159: 106857.
Kai, M. -F., Hou, D. -S., Sanchez, F., et al. Nanoscale insights into the influence of seawater (NaCl) on the behavior of calcium silicate hydrate. Journal of Physical Chemistry C, 2023, 127(18): 8735-8750.
Kai, M. F., Zhang, L. W., Liew, K. M. New insights into creep characteristics of calcium silicate hydrates at molecular level. Cement and Concrete Research, 2021, 142: 106366.
Khan, M. N. A., Malik, A. H., Yaqub, M., et al. Development of high-temperature heavy density dolerite concrete for 4th generation nuclear power plants. Frontiers in Materials, 2023, 10: 1057637.
Korb, J. P., McDonald, P. J., Monteilhet, L., et al. Comparison of proton field-cycling relaxometry and molecular dynamics simulations for proton-water surface dynamics in cement-based materials. Cement and Concrete Research, 2007, 37(3): 348-350.
Kuusela, P., Pour-Ghaz, M., Pini, R., et al. Imaging of reactive transport in fractured cement-based materials with X ray CT. Cement and Concrete Composites, 2021, 124(3): 104211.
Lange, D. A., Jennings, H. M., Shah, S. P. Image analysis techniques for characterization of pore structure of cement based materials. Cement and Concrete Research, 1994, 24(5): 841-853.
Li, D., Zhao, W., Hou, D., et al. Molecular dynamics study on the chemical bound, physical adsorbed and ultra-confined water molecules in the nano-pore of calcium silicate hydrate. Construction and Building Materials, 2017, 151: 563-574.
Liu, J., Zhang, T., Sun, S. Stability analysis of the water bridge in organic shale nanopores: A molecular dynamic study. Capillarity, 2022, 5(4): 75-82.
Pellenq, R. J.-M., Kushima, A., Shahsavari, R., et al. A realis tic molecular model of cement hydrates. Proceedings of the National Academy of Sciences of the United States of America, 2009, 106(38): 16102-16107.
Peterson, V. K., Brown, C. M., Livingston, R. A. Quasielastic and inelastic neutron scattering study of the hydration of monoclinic and triclinic tricalcium silicate. Chemical Physics, 2006, 326(2-3): 381-389.
Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 1995, 117(1): 1-19.
Rakiewicz, E. F., Benesi, A. J., Grutzeck, M. W., et al. Determination of the state of water in hydrated cement phases using deuterium nmr spectroscopy. Journal of the American Chemical Society, 1998, 120(25): 6415-6416.
Scrivener, K., Ouzia, A., Juilland, P., et al. Advances in understanding cement hydration mechanisms. Cement and Concrete Research, 2019, 124: 105823.
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