Abstract
The interactions between organic molecules and calcium silicate hydrate were studied using molecular simulation techniques. Representative model of calcium silicate hydrate-Hamid model was selected as the initial structure of this simulation. Method of molecular mechanics (MM) and molecular dynamics (MD) were employed for simulation and calculation of C-S-H doped with styrene-acrylate, and the most stable conformation with lowest energy was obtained. Solubility parameters were calculated by analyzing the data of molecular trajectory combined with cohesive energy density (CED) of the structure. The results show that: doped calcium silicate hydrate have significant growth in the bulk modulus, compressibility and other mechanical performance parameters, compatibility of styrene-acrylate and calcium silicate hydrate is better, that is unanimous with test results.
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References
Yousuf, M., Mollah, A., et al.: Chemical and physical effects of sodium lignosulfonate superplasticizer on the hydration of Portland cement and solidification/stabilization consequences. Cement and Concrete Research (25), 671–682 (1995)
Prince, W., Edwards-Lajnef, M., Aitcin, P.C.: Interaction between ettringite and a polynaphthalene sulfonate superplasticizer in a cementitious paste. Cement and Concrete Research (32), 79–85 (2002)
Tritt-Goc, J., Pilewski, N., Kocielski, S., Milia, F.: The influence of the superplasticizer on the hydration and freezing processes in white cement studied by 1H spin-lattice relaxation time and single point imaging. Cement and Concrete Research 30, 931–936 (2000)
Gu, P., Xie, P., Beaudoin, J.J., et al.: Investigation of the retarding effect of superplasticizers on cement hydration by impedance spectroscopy and other methods. Cement and Concrete Research 24, 433–442 (1994)
Xu, Y.J., Li, X.C., Weng, T.Y., et al.: Study on blending system of Benzene-third polymer latex-mortar (I) Modification mechanism and microstructure status of blending system. Journal of Beijing University of Chemistry Industry 25(4), 28–32 (1998)
Xu, Y.J.: Study on blending system of Benzene-third polymer latex-mortar (II) Effect of SAE on mortar properties. Journal of Beijing University of Chemistry Industry 26(1), 21–23 (1999)
Xu, Y.J.: Study on blending system of Benzene-third polymer latex-mortar (III) Effect of modifier on mortar strength. Journal of Beijing University of Chemistry Industry 26(4), 44–45 (1999)
Cong, Y.F., Liao, K.J., Zhai, Y.C.: Application of molecule simulation in SBS modified bitumen. Journal of Chemistry Industry 56(5), 769–773 (2005)
Hamid, S.A.: The crystal structure of the 11Å natural Tobermorite Ca2.25 [Si3O7.5 (OH) 1.5].1H2O. Zeitschrift für Kristallographie 154, 189–198 (1981)
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Dai, W., Shui, Z., Duan, P. (2011). Molecular Dynamics Simulation on Calcium Silicate Hydrate Doped Organic Molecules. In: Chen, R. (eds) Intelligent Computing and Information Science. ICICIS 2011. Communications in Computer and Information Science, vol 134. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-18129-0_25
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DOI: https://doi.org/10.1007/978-3-642-18129-0_25
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-18128-3
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