Hostname: page-component-cd9895bd7-jkksz Total loading time: 0 Render date: 2024-12-23T13:02:23.909Z Has data issue: false hasContentIssue false
  • English
  • Français

Coupling thermodynamics and digital image models to simulate hydration and microstructure development of portland cement pastes

Published online by Cambridge University Press:  01 January 2011

Jeffrey W. Bullard ,
Barbara Lothenbach ,
Paul E. Stutzman  and
Kenneth A. Snyder
Jeffrey W. Bullard*
Affiliation:
Materials and Construction Research Division, National Institute of Standards and Technology, Gaithersburg, Maryland
Barbara Lothenbach
Affiliation:
Laboratory for Concrete and Construction Chemistry, Empa, CH-8600 Dübendorf, Switzerland
Paul E. Stutzman
Affiliation:
Materials and Construction Research Division, National Institute of Standards and Technology, Gaithersburg, Maryland
Kenneth A. Snyder
Affiliation:
Materials and Construction Research Division, National Institute of Standards and Technology, Gaithersburg, Maryland
*
a)Address all correspondence to this author. e-mail: [email protected]
Get access

Abstract

Equilibrium thermodynamic calculations, coupled to a kinetic model for the dissolution rates of clinker phases, have been used in recent years to predict time-dependent phase assemblages in hydrating cement pastes. We couple this approach to a 3D microstructure model to simulate microstructure development during the hydration of ordinary portland cement pastes. The combined simulation tool uses a collection of growth/dissolution rules to approximate a range of growth modes at material interfaces, including growth by weighted mean curvature and growth by random aggregation. The growth rules are formulated for each type of material interface to capture the kinds of cement paste microstructure changes that are typically observed. We make quantitative comparisons between simulated and observed microstructures for two ordinary portland cements, including bulk phase analyses and two-point correlation functions for various phases. The method is also shown to provide accurate predictions of the heats of hydration and 28 day mortar cube compressive strengths. The method is an attractive alternative to the cement hydration and microstructure model CEMHYD3D because it has a better thermodynamic and kinetic basis and because it is transferable to other cementitious material systems.

Keywords

X-ray diffraction (XRD)MicrostructureSimulation
Type
Articles
Information
Journal of Materials Research , Volume 26 , Issue 4 , 28 February 2011 , pp. 609 - 622
Copyright
Copyright © Materials Research Society 2011

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1.Bentz, D.P.: Three-dimensional computer simulation of cement hydration and microstructure development. J. Am. Ceram. Soc. 80, 3 (1997).Google Scholar
2.Bentz, D.P.: CEMHYD3D: A three-dimensional cement hydration and microstructure development modeling package. Version 3.0. NISTIR 7232, U.S. Department of Commerce. Available at http://concrete.nist.gov/monograph (2005).Google Scholar
3.Haecker, C-J., Garboczi, E.J., Bullard, J.W., Bohn, R.B., Sun, Z., Shah, S.P., and Voigt, T.: Modeling the linear elastic properties of portland cement paste. Cem. Concr. Res. 35, 1948 (2005).CrossRefGoogle Scholar
4.Bentz, D.P., Jensen, O.M., Coats, A.M., and Glasser, F.P.: Influence of silica fume on diffusivity in cement-based materials. I. Experimental and computer modeling studies on cement pastes. Cem. Concr. Res. 30, 953 (2000).Google Scholar
5.Torrents, J.M., Mason, T.O., and Garboczi, E.J.: Impedance spectra of fiber-reinforced cement-based composites: A modeling approach. Cem. Concr. Res. 30, 585 (2000).CrossRefGoogle Scholar
6.Jennings, H.M.: Aqueous solubility relationships for two types of calcium silicate hydrate. J. Am. Ceram. Soc. 69, 618 (1986).Google Scholar
7.Brown, P.W.: Phase equilibria and cement hydration, in Materials Science of Concrete, Vol. I, edited by Skalny, J. (American Ceramic Society, Westerville, OH, 1989), pp. 73–93.Google Scholar
8.Parrot, L.J. and Killoh, D.C.: Prediction of cement hydration. Br. Ceram. Proc. 35, 41 (1984).Google Scholar
9.Kulik, D.: GEMS-PSI 2.03, PSI, Villigen, Switzerland. Available at http://gems.web.psi.ch/ (2009).Google Scholar
10.Lothenbach, B. and Winnefeld, F.: Thermodynamic modelling of the hydration of portland cement. Cem. Concr. Res. 36, 209 (2006).CrossRefGoogle Scholar
11.Lothenbach, B. and Wieland, E.: A thermodynamic approach to the hydration of sulphate-resisting portland cement. Waste Manage. 26, 706 (2006).Google Scholar
12.Lothenbach, B., Matschei, T., Möschner, G., and Glasser, F.P.: Thermodynamic modelling of the effect of temperature on the hydration and porosity of portland cement. Cem. Concr. Res. 38, 1 (2008).CrossRefGoogle Scholar
13.Lothenbach, B., Le Saout, G., Gallucci, E., and Scrivener, K.: Influence of limestone on the hydration of portland cements. Cem. Concr. Res. 38, 848 (2008).Google Scholar
14.Guillon, E., Chen, J., and Chanvillard, G.: Physical and chemical modelling of the hydration kinetics of OPC paste using a semi-analytical approach, in Proceedings of the CONMOD’08 International RILEM Symposium on Concrete Modelling, edited by Schlangen, E. and De Schutter, G., RILEM Publication SARL, Bagneux, France, (2008), pp. 165–172.Google Scholar
15.Guillon, E.: Modeling the Influence of Physico-Chemical Equilibria on the Microstructure and Some Residual Mechanical Properties. Ph.D. Thesis, Ecole Normale Supérieure de Cachan, Cachan, France (2004).Google Scholar
16.Parkhurst, D.L. and Appelo, C.A.J.: User’s guide to PHREEQC (version 2), A computer program for speciation, batch reaction, one-dimensional transport and inverse geochemical calculations. Water Resources Investigation Report 99–4259, U.S. Geological Survey (1999).Google Scholar
17.Tomosawa, F.: Development of a kinetic model for hydration of cement, in Proceedings of the 10th International Congress on the Chemistry of Cement, Vol. 2, edited by Justnes, H., (1997) p. 2ii051.Google Scholar
18.Adamson, A.W. and Gast, A.P.: Physical Chemistry of Surfaces, 6th ed. (Wiley-Interscience, New York, 1997).Google Scholar
19.Promentilla, M.A.B., Sugiyama, T., Hitomi, T., and Takeda, N.: Quantification of tortuosity in hardened cement pastes using synchrotron-based x-ray computed microtomography. Cem. Concr. Res. 39, 548 (2009).CrossRefGoogle Scholar
20.Schwartz, L.M., Auzerais, F., Dunsmuir, J., Martys, N., Bentz, D.P., and Torquato, S.: Transport and diffusion in 3-dimensional composite media. Physica A 207, 28 (1994).CrossRefGoogle Scholar
21.Annual Book of ASTM Standards, Vol. 04.01 (American Society for Testing and Materials, West Conshohocken, PA, 2000).Google Scholar
22.Final report: Portland Cement Proficiency Samples Number 151 and Number 152, Cement and Concrete Reference Laboratory, available at http://www.ccrl.us/ (2004).Google Scholar
23.Final report: Portland Cement Proficiency Samples Number 167 and Number 168, Cement and Concrete Reference Laboratory, available at http://www.ccrl.us/ (2004).Google Scholar
24.Stutzman, P.E. and Clifton, J.R.: Sample preparation for scanning electron microscopy, in Proceedings of the Twenty-First Annual International Conference on Cement Microscopy, edited by Jany, L. and Nisperos, A. (ICMA, Metropolis, IL, USA, 1999), pp. 10–22.Google Scholar
25.Stutzman, P.: Multi-spectral SEM imaging of cementitious materials, in Proceedings of the Twenty-Ninth Annual Conference on Cement Microscopy, edited by Sutter, L. (ICMA, Metropolis, IL, USA, 2007).Google Scholar
26.Landgrebe, D. and Biehl, L.: An introduction to Multispec. Available at http://dynamo.ecn.purdue.edu/~biehl/MultiSpec.Google Scholar
27.Landgrebe, D.: Signal Theory Methods in Multispectral Remote Sensing (John Wiley and Sons, Inc, New York, 2003).CrossRefGoogle Scholar
28.Bentz, D.P., Stutzman, P.E., Haecker, C.J., and Remond, S.: SEM/x-ray imaging of cement-based materials, in Proceedings of the 7th Euroseminar on Microscopy Applied to Building Materials, edited by Pietersen, H.S., Larbia, J.A., and Janssen, H.H. A. (Delft University of Technology, Delft, The Netherlands, 1999), pp. 457–466.Google Scholar
29.Stutzman, P. and Leigh, S.: Phase analysis of hydraulic cements by x-ray powder diffraction: Precision, bias, and qualification. J. ASTM Int. 4, 5 (2007).CrossRefGoogle Scholar
30.Copeland, L.E. and Bragg, R.H.: Quantitative x-ray diffraction analysis. Anal. Chem. 30, 196 (1958).Google Scholar
31.Seligmann, P. and Greening, N.R.: Studies of early hydration reactions of portland cement by x-ray diffraction. Highway Research Record No. 62, 80–105 (1964).Google Scholar
32.Scrivener, K.L., Füllman, T., Gallucci, E., Walenta, G., and Bermejo, E.: Quantitative study of portland cement hydration by x-ray diffration/Rietveld analysis and independent methods. Cem. Concr. Res. 34, 1541 (2004).CrossRefGoogle Scholar
33.Moore, A.E. and Taylor, H.F.W.: The crystal structure of ettringite. Acta Crystallogr., Sect B 26, 386 (1970).Google Scholar
34.Allmann, R.: Refinement of the hybrid layer structure of Ca2[Al(OH)6]+[1/2SO4 3H2O]. Neues Jahrb. Mineral. Monatsh. 3, 136 (1977).Google Scholar
35.Henderson, D.M. and Gutowsky, H.S.: A nuclear magnetic resonance determination of the hydrogen positions in Ca(OH)2. Am. Mineral. 47, 1231 (1962).Google Scholar
36.Taylor, H.F.W.: Cement Chemistry, 2nd ed. (Thomas Telford, London, 1997).Google Scholar
37.Cong, X. and Kirkpatrick, R.J.: 29Si MAS NMR study of the structure of calcium silicate hydrate. Adv. Cem. Based Mater. 3, 144 (1996).Google Scholar
38.Richardson, I.G.: Tobermorite/jennite- and tobermorite/calcium hydroxide-based models for the structure of C–S–H: Applicability to hardened pastes of tricalcium silicate, β-dicalcium silicate, portland cement, and blends of portland cement with blast-furnace slag, metakaolin, or silica fume. Cem. Concr. Res. 34, 1733 (2004).Google Scholar
39.Bonaccorsi, E., Merlino, S., and Kampf, A.R.: The crystal structure of tobermorite 14 Å (plombierite), a C–S–H phase. J. Am. Ceram. Soc. 88, 505 (2005).CrossRefGoogle Scholar
40.Hummel, W., Berner, U., Curti, E., Pearson, F.J., and Thoenen, T.: Nagra/PSI Chemical Thermodynamic Data Base 01/01 (Universal Publishers, Wettingen, Switzerland, 2002).CrossRefGoogle Scholar
41.Matschei, T., Lothenbach, B., and Glasser, F.P.: Thermodynamic properties of portland cement hydrates in the system CaO-Al2O3-SiO2-CaSO4-CaCO3-H2O. Cem. Concr. Res. 37, 1379 (2007).CrossRefGoogle Scholar
42.Kulik, D.A. and Kersten, M.: Aqueous solubility diagrams for cementitious waste stabilization systems: II. End-member stoichiometries of ideal calcium silicate hydrate solid solutions. J. Am. Ceram. Soc. 84, 3017 (2001).Google Scholar
43.Bullard, J.W. and Stutzman, P.E.: Analysis of CCRL proficiency cements 151 and 152 using the virtual cement and concrete testing laboratory. Cem. Concr. Res. 36, 1548 (2006).Google Scholar
44.Garboczi, E.J. and Bullard, J.W.: Shape analysis of a reference cement. Cem. Concr. Res. 34, 1933 (2004).Google Scholar
45.Bullard, J.W. and Garboczi, E.J.: A model investigation of the influence of particle shape on portland cement hydration. Cem. Concr. Res. 36, 1007 (2006).Google Scholar
46.Kaschiev, D. and van Rosmalen, G.M.: Review: Nucleation in solutions revisited. Cryst. Res. Technol. 38, 555 (2003).CrossRefGoogle Scholar
47.Berryman, J.G. and Blair, S.C.: Use of digital image analysis to estimate fluid permeability of porous materials: Application of two-point correlation functions. J. Appl. Phys. 60, 1930 (1986).CrossRefGoogle Scholar
48.Garboczi, E.J., Bentz, D.P., and Martys, N.S.: Digital images and computer modeling, in Experimental Methods for Porous Media, edited by Wong, P. (Academic Press, New York, 1999).Google Scholar
49.Allen, A.J., Thomas, J.J., and Jennings, H.M.: Composition and density of nanoscale calcium-silicate-hydrate in cement. Nat. Mater. 6, 311 (2007).CrossRefGoogle ScholarPubMed
50.Jennings, H.M.: A model for the microstructure of calcium silicate hydrate in cement paste. Cem. Concr. Res. 30, 101 (2000).Google Scholar