Chloride binding to calcium silicate hydrates (C-S-H) in cement paste: A molecular dynamics analysis

International Journal of Pavement Engineering

Volumn 11, Issue 5, 2010, Pages 367-379

  Pan, Tongyan ^a   Xia, Kaiming ^b   Wang, Linbing ^a  

^a State University   (United States)

^b Department of Geology and Geological Engineering   (United States)

Author keywords

calcium silicate hydrates; cement; chloride binding; molecular dynamics

Indexed keywords

BINDING CAPACITIES; CALCIUM SILICATE HYDRATE; CALCIUM SILICATE HYDRATES; CEMENT PASTE; CHLORIDE BINDING; CHLORIDE IONS; EFFECTIVE DIFFUSION COEFFICIENTS; HYDRATED COMPOUNDS; HYDRATION PRODUCTS; MACROSCOPIC TRANSPORT; MEAN-SQUARE DISPLACEMENT; PHYSICO-CHEMICALS; PORTLANDITE; RESEARCH STUDIES; TOBERMORITE; TRANSPORT BEHAVIOUR; WATER-SOLID INTERFACES;

CALCIUM; CEMENTS; CHLORINE COMPOUNDS; CONCRETE PRODUCTS; DYNAMICS; HYDRATES; HYDRATION; IONS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OIL WELL CEMENTING; PHASE INTERFACES; RESONANCE; SILICATE MINERALS; TRANSPORT PROPERTIES;

CALCIUM SILICATE;

EID: 77955379958     PISSN: 10298436     EISSN: 1477268X     Source Type: Journal    
DOI: 10.1080/10298436.2010.488732     Document Type: Article

References (31)

1. Allen, M.P. and Tildesley, D.J., 1987. Computer simulation of liquids. New York: Oxford University Press.
2. Berendsen, H.J.C., et al., 1981. Interaction models for water in relation to protein hydration. In: B. Pullman, ed. Intermolecular forces. Riedel, Dordrecht: The Netherlands.
3. Bernal, J.D., Jeffery, J.W., and 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.
4. Buenfeld, N.R., et al., 1998. Chloride transport in concrete subjected to electric field. Journal of Materials in Civil Engineering, 10, 220-228.
5. Cannon, W.R., Pettitt, B.M., and McCammon, J.A., 1994. Sulfate anion in water: model structural, thermodynamic and dynamic properties. Journal of Physical Chemistry, 98, 6225-6230.
6. Chen, J.J., et al., 2004. Solubility and structure of calcium silicate
7. Cong, X. and Kirkpatrick, R.J., 1996. 29Si MAS NMR study of the structure of calcium silicate hydrate. Advanced Cement- Based Materials, 3, 144-156.
8. Dang, L.X., 1995. Mechanism and thermodynamics of ion selectivity in aqueous solutions of 18-Crown-6 ether: a molecular dynamics study. Journal of the American Chemical Society, 117, 6954-6960.
9. Dent Glasser, L.S., et al., 1978. A multi-method study of C3S hydration. Cement and Concrete Research, 8, 733-740.
10. Hochella Jr., M.F., 1990. Atomic structure, microtopography, composition, and reactivity of mineral surfaces. Reviews in Mineralogy, 23, 87-132.
11. Kalinichev, A.G., Kirkpatrick, R.J., and Cygan, R.T., 2000. Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: chloride and water in hydrocalumite (Friedel's Salt American Mineralogist 85 1046-1052
12. Kantro, D.L., Brunauer, S., and Weise, C.H., 1962. Development of surface in the hydration of calcium silicates. II. Extension of investigations to earlier and later stages of hydration.Journal of Physical Chemistry, 66, 1804-1809.
13. Kirkpatrick, R.J., et al., 1997. Raman spectroscopy of C-S-H, tobermorite, and jennite. Advanced Cement Based Materials, 5, 93-99.
14. Kirkpatrick, R.J., Yu, P., and Kalinichev, A.G., 2001. Chloride binding to cement phases: exchange isotherm, 35Cl NMR and molecular dynamics modeling studies. In: J. Skalny, ed. Calcium hydroxide in concrete. Westerville, OH: American Ceramic Society: Materials Science of Concrete Special Volume, 77-92.
15. Kurczyk, H.G. and Schwiete, H.E., 1960. Concerning the hydration products of C3S and h-C2S. Proceedings of the 4th International Symposium on the Chemistry of Cement.
16. Latimer, W.M. and Rodebush, W.H., 1920. Polarity and ionization from the standpoint of the Lewis theory of valence. Journal of the American Chemical Society, 42, 1419-1433.
17. Megaw, H.D. and Kelsey, C.H., 1956. Crystal structure of tobermorite. Nature, 177, 390-391.
18. Mehta, P.L. and Manmohan, D., 1980. Pore size distribution and permeability of hardened cement pastes. Proceedings of the seventh international congress on the chemistry of cements. Editions Septima, Vol.III, Paris.
19. Pan, T. and Liu, Y., 2009a. Computational molecular analysis of chloride transport in hydrated cement paste. Transportation Research Record: Journal of the Transportation Research Board, No.2113. Washington, DC: Transportation Research Board of the National Academies.
20. Pan, T. and Wang, L., 2009b. Stochastic finite element analysis of reinforced concrete cracking due to mixed-mode steel corrosion. Transportation Research Board (TRB) 89th Annual Meeting - CD ROM, Washington, DC.
21. Pan, T. and Wang, L., 2009c. A numerical model for service life prediction of reinforced concrete bridges: from chemical ingress to concrete cracking. Transportation Research Board (TRB) 89th Annual Meeting - CD ROM, Washington, DC.
22. Pan, T., Nguyen, T., and Shi, X., 2008. Assessment of electrical injection of corrosion inhibitor for corrosion protection of reinforced concrete. Transportation Research Record: journal of the Transportation Research Board, No.2044. Washington, DC: Transportation Research Board of the National Academies.
23. Petch, H.E., 1961. The hydrogen positions in portlandite, Ca(OH)2, as indicated by the electron distribution. Acta Crystallographica, 14, 950-957.
24. Richardson, I.G., 2000. The nature of the hydration products in hardened cement pastes. Cement and Concrete Composites, 22, 97-113.
25. Richardson, I.G. and Groves, G.W., 1992. Models for the composition and structure of calcium silicate hydrate (C-S-H) gel in hardened tricalcium silicate pastes. Cement and Concrete Research 22 1001-1010.
26. Russell, H.G., 2004. NCHRP synthesis 333: concrete bridge deck performance: a synthesis of highway practice. National Cooperative Highway Research Program, TRB.
27. Taylor, H.F.W., 1986. Proposed structure for calcium silicate hydrate gel. Journal of the American Ceramics Society, 69, 464-467.
28. Taylor, H.F.W., 1997. Cement chemistry. 2nd ed. London: Thomas Telford.
29. Taylor, H.F.W. and Howison, J.W., 1956. Relationships between calcium silicates and clay minerals. Clay Mineral Bulletin, 3, 98-111.
30. Wang, J., et al., 2005. Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: a molecular dynamics simulation. Journal of Physical Chemistry B, 109 (33), 15893-15905.
31. Yu, P. and Kirkpatrick, R.J., 2001. 35Cl NMR relaxation study of cement hydrate suspensions. Cement and Concrete Research, 31, 1479-1485.