Abstract
The general background on the cement hydrate is introduced in this chapter. The characteristics of the C–S–H gel obtained by various experimental techniques are summarized firstly. This chapter also emphasizes on a series of theoretical models of C–S–H gel at nanoscale. Both the experimental and theoretical information provide the foundation for C–S–H model construction.
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References
Zhang, L. (2012). The structure study of calcium silicate hydrate (C–S–H) (QE report). Hong Kong University of Science and Technology.
Taylor, H. F. W. (1997). Cement chemistry. London: Academic Press.
Bishop, M., Bott, S. G., & Barron, A. R. (2003). A new mechanism for cement hydration inhibition: Solid-state chemistry of calcium nitrilotris(methylene)triphosphonate. Chemistry of Materials, 15(16), 3074–3088.
Groves, G. W. (1986). TEM studies of cement hydration. MRS Online Proceeding Library Archive, 85.
Nomat, A. (2004). The structure and stoichiometry of C–S–H. Cement and Concrete Research, 34, 1521–1528.
Costantinide, G., & Ulm, F. (2006). The nanogranular nature of C–S–H. Journal of Mechanics and Physics of Solids, 55, 64–90.
Allen, A. J., Thomas, J. J., & Jennings, H. M. (2007). Composition and density of nanoscale calcium silicate hydrate in cement. Nature Material, 6, 311–316.
Richardson, I. J. (1999). The nature of C–S–H in hardened cements. Cement and Concrete Research, 29(8), 1131–1147.
Richardson, I. G., & Groves, G. W. (1993). Microstructure and microanalysis of hardened ordinary Portland cement pastes. Journal of Material Science, 28, 265–277.
Hou, D., Ma, H., Zhu, Y., & Li, Z. (2014). Calcium silicate hydrate from dry to saturated state: Structure, dynamics and mechanical properties. Acta Materialia, 67, 81–94.
Hou, D. S., & Li, Z. J. (2014). Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: Case study of jennite. Journal of Materials in Civil Engineering, 26(5).
Ma, H., & Li, Z. (2013). Realistic pore structure of Portland cement paste: Experimental study and numerical simulation. Computer and Concrete, 11(4), 317–336.
Wang, P. S., Ferguson, M. M., Eng, G., Bentz, D. P., Ferraris, C. F., & Clifton, J. R. (1998). 1H nuclear magnetic resonance characterization of Portland cement: Molecular diffusion of water studied by spin relaxation and relaxation time-weighted imaging. Journal of Material Science, 33, 3065–3071.
Rakiewicz, E. F., Benesi, A. J., Grutzeck, M. W., & Kwan, S. (1998). Determination of the state of water in hydrated cement phases using deuterium NMR spectroscopy. Journal of the American Chemical Society, 120(25), 6415–6416.
Greener, J., Peemoeller, H., Choi, C., Holly, R., Reardon, E. J., Hansson, C. M., et al. (2000). Monitoring of hydration of white cement paste with proton NMR spin–spin relaxation. Journal of the American Ceramic Society, 83(3), 623–627.
Bordallo, H. N., Aldridge, L. P., & Desmedt, A. (2006). Water dynamics in hardened ordinary Portland cement paste or concrete: From quasielastic neutron scattering. Journal of Physics and Chemistry B, 110, 17966–17976.
Korb, J. P., Monteilhet, L., McDonald, P. J., & Mitchell, J. (2007). Microstructure and texture of hydrated cement-based materials: A proton field cycling relaxometry approach. Cement and Concrete Research, 37(3), 295–302.
Brunauer, S., Kantro, D. L., & Copeland, L. E. (1958). The stoichiometry of the hydration of β-dicalcium silicate and tricalcium silicate at room temperature. Journal of the American Chemical Society, 80(4), 761–767.
Jennings, H. M. (2008). Refinements to colloid model of C–S–H in cement: CM II. Cement and Concrete Research, 38(3), 275–289.
Hamid, S. (1981). The crystal structure of the 11 A natural tobermorite Ca2.25Si3O7.5(OH)1.5·H2O. Zeitschrifit fur Kristallographie, 154, 189–198.
Garbev, K., Bornefeld, M., Beuchle, G., & Stemmermann, P. (2008). Cell dimensions and composition of nanocrystalline calcium silicate hydrate solid solutions. Part 2: X-ray and thermogravimetry study. Journal of the American Ceramic Society, 91(9), 3015–3023.
Garbev, K., Beuchle, G., Bornefeld, M., Black, L., & Stemmermann, P. (2008). Cell dimensions and composition of nanocrystalline calcium silicate hydrate solid solutions. Part 1: Synchrotron-based X-ray diffraction. Journal of the American Ceramic Society, 91(9), 3005–3014.
Renaudin, G., Russias, J., Leroux, F., Cau-dit-Coumes, C., & Frizon, F. (2009). Structural characterization of C–S–H and C–A–S–H samples—Part II: Local environment investigated by spectroscopic analyses. Journal of Solid State Chemistry, 182(12), 3320–3329.
Gmira, A. (2003). Etude texturale et thermodynamique d’hydrates modèles du ciment. Orléans.
Grangeon, S., Claret, F., Lerouge, C., Warmont, F., Sato, T., Anraku, S., et al. (2013). On the nature of structural disorder in calcium silicate hydrates with a calcium/silicon ratio similar to tobermorite. Cement and Concrete Research, 52, 31–37.
Alizadeh, R., Raki, L., Makar, J. M., Beaudoin, J. J., & Moudrakovski, I. (2009). Hydration of tricalcium silicate in the presence of synthetic calcium–silicate–hydrate. Journal of Materials Chemistry, 19(42), 7937–7946.
Cong, X., & Kirkpatrick, R. J. (1995). Effects of the temperature and relative humidity on the structure of C–S–H gel. Cement and Concrete Research, 25(6), 1237–1245.
Gmira, A. (2003). Etude textural et thermodynamique d’hydrates modeles du ciment. Ph.D. thesis, Universite D Orieans, France.
Grangeon, S., Claret, F., Linard, Y., & Chiaberge, C. (2013). X-ray diffraction: A powerful tool to probe and understand the structure of nanocrystalline calcium silicate hydrates. Acta Crystallographica Section B: Structural Science Crystal Engineering.
Minet, J., Abramson, S., Bresson, B., Sanchez, C., Montouillout, V., & Lequeux, N. (2004). New layered calcium organosilicate hybrids with covalently linked organic functionalities. Chemistry of Materials, 16(20), 3955–3962.
Minet, J., Abramson, S., Bresson, B., Franceschini, A., Van Damme, H., & Lequeux, N. (2006). Organic calcium silicate hydrate hybrids: A new approach to cement based nanocomposites. Journal of Materials Chemistry, 16(14), 1379–1383.
Stumm, A., Garbev, K., Beuchle, G., Black, L., Stemmermann, P., & Nüesch, R. (2005). Incorporation of zinc into calcium silicate hydrates. Part I: Formation of CSH (I) with C/S = 2/3 and its isochemical counterpart gyrolite. Cement and Concrete Research, 35(9), 1665–1675.
Sugiyama, T., Ritthichauy, W., & Tsuji, Y. (2008). Experimental investigation and numerical modeling of chloride penetration and calcium dissolution in saturated concrete. Cement and Concrete Research, 38(1), 49–67.
García-Lodeiro, I., Fernández-Jiménez, A., Sobrados, I., Sanz, J., & Palomo, A. (2012). C–S–H gels: Interpretation of 29Si MAS-NMR Spectra. Journal of the American Ceramic Society, 95(4), 1551–2916.
Chen, J. J., Thomas, J. J., Taylor, H. F. W., & Jennings, H. M. (2004). Solubility and structure of calcium silicate hydrate. Cement and Concrete Research, 34(9), 1499–1519.
Cong, X., & Kirkpatrick, R. (1996). 29Si MAS NMR study of the structure of calcium silicate hydrate. Advanced Cement Based Material, 3(3–4), 144–156.
Macphee, D. E., Lachowski, E. E., & Glasser, F. P. (1998). Polymerization effects in C–S–H: Implications for Portland cement hydration. Advances in Cement Research, 1(3), 131–137.
Alizadeh, R. A. (2009). Nanostructure and engineering properties of basic and modified calcium silicate hydrate systems. Ph.D. thesis of University of Ottawa.
Pellenq, R. J. M., Kushima, A., Shahsavari, R., Van Vliet, K. J., Buehler, M. J., & Yip, S. (2009). A realistic molecular model of cement hydrates. PNAS, 106(38), 16102–16107.
Groves, G. (1987). TEM studies of cement hydration. Materials Research Society Symposium Proceedings, 85, 3–12.
Bonaccorsi, E., Merlino, S., & Taylor, H. F. W. (2004). The crystal structure of Jennite Ca9Si6O18(OH)6·8H2O. Cement and Concrete Research, 34(9), 1481–1488.
Shahsavari, R., Buechler, M. J., Pellenq, R. J. M., & Ulm, F. J. (2009). First-principles study of elastic constants and interlayer interactions of complex hydrated oxides: Case study of tobermorite and jennite. Journal of American Ceramic Society, 92(10), 2323–2330.
Merlino, S., Bonnacorsi, E., & Armbruster, T. (2001). The real structure of tobermorite 11 A: Normal and anomalous forms, OD character and polytypic modifications. European Journal of Mineralogy, 13(3), 577–590.
Aligizaki, K. K. (2006). Pore structure of cement-based materials: Testing, interpretation and requirements. CRC Press.
Powers, T. C., & Brownyard, L. (1946). Studies of the physical properties of hardened Portland cement paste. ACI Journal Proceedings, 43.
Feldman, R. F., & Sereda, J. P. (1968). A model for hydrated Portland cement paste as deduced from sorption-length change and mechanical properties. Matériaux et Construction, 1(6), 509–520.
Wittmann, F. H. (1979). Trends in research on creep and shrinkage of concrete. Cement Production and Use, 143–161.
Jennings, H. (2000). A model for the microstructure of calcium silicate hydrate in cement paste. Cement and Concrete Research, 30, 101–116.
Costantinides, G., & Ulm, F. (2004). The effect of two types of C–S–H on the elasticity of cement-based materials: Result from nanoindentation and micromechanical modeling. Cement and Concrete Research, 34, 67–80.
Bernal, J. D., Jeffery, J. W., & Taylor, H. F. W. (1952). Crystallographic research on the hydration of Portland cement. A first report on investigations in progress. Magazine of Concrete Research, 4(11), 49–54.
Taylor, H. F. W., & Howison, J. W. (1956). Relationships between calcium silicates and clay minerals. Clay Minerals Bulletin, 3, 98–111.
Kantro, D. L., Brunauer, S., & Weise, C. H. (1962). Development of surface in the hydration of calcium silicates. II. Extension of investigations to earlier and later stages of hydration. The Journal of Physical Chemistry, 66(10), 1804–1809.
Stade, H. (1980). On the structure of ill-crystallized calcium hydrogen silicates. 2. A phase consisting of polysilicate and disilicate. Zeitschrift fur Anorganische und Allgemeine Chemie, 470(11), 69–83.
Cong, X., & Kirkpatrick, R. J. (1996). 29Si and 17O NMR investigation of the structure of some crystalline calcium silicate hydrate. Advances in Cement Based Materials, 3(3), 133–143.
Grutzeck, M. W. (1999). A new model for the formation of calcium silicate hydrate (CSH). Material Research Innovations, 3(3), 160–170.
Viehland, D., Yuan, L. J., Xu, Z., Cong, X. D., & Kirkpatrick, R. J. (1997). Structural studies of jennite and 1.4 nm tobermorite: Disordered layering along the [100] of jennite. Journal of the American Ceramic Society, 80(12), 3021–3028.
Taylor, H. F. (1986). Proposed structure for calcium silicate hydrate gel. Journal of the American Ceramic Society, 69(6), 464–467.
Richardson, I. G. (2004). Tobermorite/jennite- and tobermorite/calcium hydroxide-based models for the structure of C–S–H: Applicability to hardened pastes of tricalcium silicate, h-dicalcium silicate, Portland cement, and blends of Portland cement with blast-furnace slag, metakaol. Cement and Concrete Research, 34(9), 1733–1777.
Bonnaud, P. A., Ji, Q., Coasne, B., Pellenq, R. J. M., & Van Vliet, K. J. (2012). Thermodynamics of water confined porous calcium silicate hydrate. Langmuir, 28(31), 11422–11432.
Manzano, H., Moeini, S., Marinelli, F., van Duin, A. C. T., Ulm, F. J., & Pellenq, R. J. M. (2011). Confined water dissociation in microporous defective silicates: Mechanism, dipole distribution, and impact on substrate properties. Journal of the American Chemistry Society, 134(4), 2208–2215.
Manzano, H., Masoero, E., Arbeloa, I. L., & Jennings, H. M. (2013). Molecular modelling of shear deformations in ordered and disordered calcium silicate hydrates. Soft Matter, 9(30), 7333–7341.
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Hou, D. (2020). Introduction to Modeling of Cement Hydrate at Nanoscale. In: Molecular Simulation on Cement-Based Materials. Springer, Singapore. https://doi.org/10.1007/978-981-13-8711-1_2
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DOI: https://doi.org/10.1007/978-981-13-8711-1_2
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