Abstract
Nanotechnology has been utilized to improve the properties of the cement-based material. In previous chapters, the nanoscience of the cement hydrate has been investigated by means of molecular simulation. It provides valuable insights on the molecular structure, dynamics, and mechanical properties of cement hydrate at the nanoscale.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Bunch, J. S., Van Der Zande, A. M., Verbridge, S. S., Frank, I. W., Tanenbaum, D. M., Parpia, J. M., et al. (2007). Electromechanical resonators from graphene sheets. Science, 315(5811), 490–493.
Rafiee, M. A., Rafiee, J., Wang, Z., Song, H., Yu, Z. Z., & Koratkar, N. (2009). Enhanced mechanical properties of nanocomposites at low graphene content. ACS Nano, 3(12), 3884–3890.
Li, C., Adamcik, J., & Mezzenga, R. (2012). Biodegradable nanocomposites of amyloid fibrils and graphene with shape-memory and enzyme-sensing properties. Nature Nanotechnology, 7(7), 421–427.
Wicklein, B., Kocjan, A., Salazar-Alvarez, G., Carosio, F., Camino, G., Antonietti, M., et al. (2015). Thermally insulating and fire-retardant lightweight anisotropic foams based on nanocellulose and graphene oxide. Nature Nanotechnology, 10(3), 277–283.
Lee, C., Wei, X. D., Kysar, J. W., & Hone, J. (2008). Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science, 321(5887), 385–388.
Li, Z. J. (2011). Advanced concrete technology. Wiley.
Georgakilas, V., Tiwari, J. N., Kemp, K. C., Perman, J. A., Bourlinos, A. B., Kim, K. S., et al. (2016). Noncovalent functionalization of graphene and graphene oxide for energy materials, biosensing, catalytic, and biomedical applications. Chemical Reviews, 116(9), 5464–5519.
Pan, Y., Wu, T., Bao, H., & Li, L. (2011). Green fabrication of chitosan films reinforced with parallel aligned graphene oxide. Carbohydrate Polymers, 84(4), 1908–1915.
Lv, S., Ma, Y., Qiu, C., Sun, T., Liu, J., & Zhou, Q. (2013). Effect of graphene oxide nanosheets of microstructure and mechanical properties of cement composites. Construction and Building Materials, 49, 121–127.
Pan, Z., He, L., Qiu, L., Korayem, A. H., Li, G., Zhu, J. W., et al. (2015). Mechanical properties and microstructure of a graphene oxide–cement composite. Cement & Concrete Composites, 58, 140–147.
Lu, Z., Hou, D., Meng, L., Sun, G., Lu, C., & Li, Z. (2015). Mechanism of cement paste reinforced by graphene oxide/carbon nanotubes composites with enhanced mechanical properties. RSC Advances, 5(122), 100598–100605.
Abrishami, M. E., & Zahabi, V. (2016). Reinforcing graphene oxide/cement composite with NH2 functionalizing group. Bulletin of Materials Science, 39(4), 1–6.
Alkhateb, H., Al-Ostaz, A., Cheng, H. D., & Li, X. (2013). Materials genome for graphene–cement nanocomposites. Journal of Nanomechanics & Micromechanics, 3(3), 67–77.
Sanchez, F., & Zhang, L. (2008). Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium–silicate–hydrate: Interaction energies, structure, and dynamics. Journal of Colloid and Interface Science, 323(2), 349–358.
Peyvandi, A., Soroushian, P., Abdol, N., & Balachandra, A. M. (2013). Surface-modified graphite nanomaterials for improved reinforcement efficiency in cementitious paste. Carbon, 63(2), 175–186.
Chenoweth, K., van Duin, A. C. T., & Goddard, W. A. (2008). ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. Journal of Physical Chemistry A, 112(5), 1040–1053.
van Duin, A. C. T., Strachan, A., Stewman, S., Zhang, Q., Xu, X., & Goddard, W. A. (2003). ReaxFFsio reactive force field for silicon and silicon oxide systems. The Journal of Physical Chemistry A, 107(19), 3803–3811.
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.
Hamid, S. (1981). The crystal structure of the 11 A natural tobermorite Ca2.25Si3O7.5(OH)1.5H2O. Zeitschrifit fur Kristallographie, 154, 189–198.
Montes-Morán, M. A., van Hattum, F. W. J., Nunes, J. P., Martínez-Alonso, A., Tascón, J. M. D., & Bernardo, C. A. (2005). A study of the effect of plasma treatment on the interfacial properties of carbon fibre–thermoplastic composites. Carbon, 43(8), 1795–1799.
Allington, R. D., Attwood, D., Hamerton, I., Hay, J. N., & Howlin, B. J. (1998). A model of the surface of oxidatively treated carbon fibre based on calculations of adsorption interactions with small molecules. Composites Part A: Applied Science and Manufacturing, 29(9), 1283–1290.
Hou, D., Zhao, T., Ma, H., & Li, Z. (2015). Reactive molecular simulation on water confined in the nanopores of the calcium silicate hydrate gel: Structure, reactivity, and mechanical properties. The Journal of Physical Chemistry C, 119(3), 1346–1358.
Youssef, M., Pellenq, R. J. M., & Yildiz, B. (2011). Glassy nature of water in an ultraconfining disordered material: The case of calcium silicate hydrate. Journal of American Chemistry Society, 133(8), 2499–2510.
Qomi, M. J. A., Ulm, F. J., & Pellenq, R. J. M. (2012). Evidence on the dual nature of aluminum in the calcium–silicate–hydrates based on atomistic simulations. Journal of the American Ceramic Society, 95(3), 1128–1137.
Li, D., Muller, M. B., Gilje, S., Kaner, R. B., & Wallace, G. G. (2008). Processable aqueous dispersions of graphene nanosheets. Nature Nanotechnology, 3(2), 101–105.
Mead, R. N., & Mountjoy, G. (2006). A molecular dynamics study of the atomic structure of (CaO)x(SiO2)1−x glasses. Journal of Physical Chemistry, 110(29), 273–278.
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.
L’Hôpital, E., Lothenbach, B., Kulik, D. A., & Scrivener, K. (2016). Influence of calcium to silica ratio on aluminium uptake in calcium silicate hydrate. Cement and Concrete Research, 85, 111–121.
Hou, D. S., Li, Z. J., & Zhao, T. J. (2015). Reactive force field simulation on polymerization. RSC Advances, 5, 448–461.
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).
Hou, D. S., Li, Z. J., Zhao, T. J., & Zhang, P. (2015). Water transport in the nano-pore of the calcium silicate phase: Reactivity, structure and dynamics. Physical Chemistry Chemical Physics, 17, 1411–1423.
Coudert, F.-X., Vuilleumier, R., & Boutin, A. (2006). Dipole moment, hydrogen bonding and IR spectrum of confined water. Physical Chemistry Chemical Physics, 7(12), 2464–2467.
Cai, W. W., Piner, R. D., Stadermann, F. J., Park, S., Shaibat, M. A., Ishii, Y., et al. (2008). Synthesis and solid-state NMR structural characterization of 13C-labeled graphite oxide. Science, 321, 1815–1817.
Qomi, M. J. A., Bauchy, M., Ulm, F. J., & Pellenq, R. J. M. (2014). Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates. The Journal of Chemical Physics, 140(5), 054515.
Holt, J. K., Park, H. G., Wang, Y., Stadermann, M., Artyukhin, A. B., Grigoropoulos, C. P., et al. (2006). Fast mass transport through sub-2-nanometer carbon nanotubes. Science, 312(5776), 1034–1037.
Falk, K., Sedlmeier, F., Joly, L., Netz, R. R., & Bocquet, L. (2010). Molecular origin of fast water transport in carbon nanotube membranes: Superlubricity versus curvature dependent friction. Nano Letters, 10(10), 4067–4073.
Alexiadis, A., & Kassinos, S. (2008). Molecular simulation of water in carbon nanotubes. Chemical Reviews, 108(12), 5014–5034.
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.
Merlino, S., Bonnacorsi, E., & Armbruster, T. (2001). The real structure of tobermorite 11 A: Normal and anomalous forms, OD character and polyptic modifications. European Journal of Mineralogy, 13, 577–590.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
Copyright information
© 2020 Science Press and Springer Nature Singapore Pte Ltd.
About this chapter
Cite this chapter
Hou, D. (2020). Molecular Dynamics Study on Cement–Graphene Nanocomposite. In: Molecular Simulation on Cement-Based Materials. Springer, Singapore. https://doi.org/10.1007/978-981-13-8711-1_7
Download citation
DOI: https://doi.org/10.1007/978-981-13-8711-1_7
Published:
Publisher Name: Springer, Singapore
Print ISBN: 978-981-13-8710-4
Online ISBN: 978-981-13-8711-1
eBook Packages: EngineeringEngineering (R0)