Experimental and molecular dynamics modeling studies of interlayer swelling: Water incorporation in kanemite and ASR gel

Materials and Structures/Materiaux et Constructions

Volumn 38, Issue 278, 2005, Pages 449-458

  Kirkpatrick, R J ^a   Kalinichev, A G ^a   Hou, X ^a,b   Struble, L ^a,b  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b University of Illinois at Urbana Champaign   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONCRETES; GELS; SILICATES; SORPTION; SWELLING; WATER; X RAY DIFFRACTION;

COMPUTATIONAL RESULTS; INTERLAYERS; KANEMITE; SILICATE LAYERS;

MOLECULAR DYNAMICS;

EID: 18944377860     PISSN: 13595997     EISSN: None     Source Type: Journal    
DOI: 10.1617/14344     Document Type: Article

References (49)

1. Cygan, R.T., Liang, J.-J. and Kalinichev, A.G., 'Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field', J. Phys. Chem. B 108 (2004) 1255-1266.
2. Kalinichev, A.G., Kirkpatrick, R.J. and Cygan, R.T., '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)', Am. Miner. 85 (2000) 1046-1052.
3. Kalinichev, A.G., 'Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding', Rev. Miner. Geochem. 42 (2001) 83-129.
4. Kirkpatrick, R.J., Yu, P. and Kalinichev, A.G., 'Chloride binding to cement phases: exchange isotherm, 35Cl NMR and molecular dynamics modeling studies', in 'Calcium Hydroxide in Concrete', J. Skalny, Ed.: Am. Ceram. Soc. Materials Science of Concrete Special Volume, 2001, 77-92.
5. Kalinichev, A.G. and Kirkpatrick, R.J., 'Molecular dynamics modeling of chloride binding to the surfaces of Ca hydroxide, hydrated Ca-aluminate and Ca-silicate phases', Chem. Mater. 14 (2002) 3539-3549.
6. Wang, J., Kalinichev, A.G. and Kirkpatrick, R.J., 'Molecular modeling of the 10-Å phase at subduction zone conditions', Earth and Planetary Sciences Letters (2004) [in print].
7. Wang, J., Kalinichev, A.G. and Kirkpatrick, R.J., 'Molecular modeling of water structure in nano-pores between brucite (001) surfaces', Geochimica et Cosmochmica Acta (2004) [in print].
8. 2 Layered double hydroxide:35Cl NMR observations and molecular dynamics modeling', Chemistry of Materials 14 (2002) 2078-2085.
9. Wang, J., Kalinichev, A.G., Amonette, J.E. and Kirkpatrick, R.J., 'Interlayer structure and dynamics of Cl-Hydrotalcite: Far infrared spectroscopy and molecular dynamics modeling', Am. Miner. 88 (2003) 398-409.
10. Kirkpatrick, R.J., Kalinichev, A.G., Wang, J., Hou, X. and Amonette, J.E., 'Molecular modeling of the vibrational spectra of interlayer and surface species of layered double hydroxides', in CMS Workshop Lecture Series, 2004 [in print].
11. Aicken, A.M., Bell, I.S., Coveney, P.V. and Jones, W. 'Simulation of layered double hydroxide intercalates', Adv. Mater. (Weinheim, Ger.) 9 (1997) 496-500.
12. Struble, L.J. and Diamond, S., 'Swelling properties of synthetic alkali silica gels', J. Am. Ceram. Soc. 64 (1981) 652-5.
13. th Int. Conference on Alkali-Aggregate Reaction, 2000.
14. th ACS National Meeting, Chicago, IL, August 20-24, 1995 (Pt. 1), I&EC-050.
15. Hou, X. Struble, L.J. and Kirkpatrick, R.J., 'Formation of ASR Gel and the Roles of C-S-H and Portlandite', Cement and Concrete Research [in press].
16. Hou, X., Struble, L.J., Monteiro, P.J.M. and Kirkpatrick, R.J., 'Structural investigations of alkali silicate gels', J. Am. Ceram. Soc. [in press].
17. Hou, X., Struble, L.J., Shin, J.-H., Monteiro, P.J.M. and Kirkpatrick, R.J., 'The structure of ASR gel and its relationship to C-S-H', Engineering Foundation Conference on Advances in Cement and Concrete IX: Volume Changes, Cracking, and Durability, Copper Mountain, Colorado, 2003.
18. 2O]x', Z. Anorg. Allg. Chem. 621 (1995) 1779-84.
19. th, 1997.
20. Wieker, W., Hubert, Heidemann, D. and Ebert, R., 'Alkali-silica reaction - a problem of the insufficient fundamental knowledge of its chemical base', Mater. Sci. Concr. Spec. Vol. (Sidney Diamond Symposium) (1998) 395-408.
21. th Int. Conference on alkali-aggregate reaction, 2000.
22. Beneke, K. and Lagaly, G., 'Kanemite - innercrystalline reactivity and relations to other sodium silicates', American Mineralogist 62 (1977) 763-71.
23. 2O, from the Aris phonolite, Namibia', Am. Mineral 84 (1999) 1170-1175.
24. Vortmann, S., Rius, J., Marler, B. and Gies, H., 'Structure solution from powder data of the hydrous layer silicate kanemite, a precursor of the industrial ion exchanger SKS-6', European Journal of Mineralogy 11 (1999) 125-134.
25. Le Bihan, M.T., Kalt, A. and Wey, R., 'Structural study of potassium hydrogen disilicate and disilicic acid', Bulletin de la Société Française de Minéralogie et de Cristallographie 94 (1971) 15-23.
26. Hayashi, S., 'Solid-state NMR study of locations and dynamics of interlayer cations and water in kanemite', Journal of Materials Chemistry 7 (1997) 1043-1048.
27. Prezzi, M., Monteiro, P.J.M. and Sposito, G., 'The alkali-silica reaction - Part I. Use of the double-layer theory to explain the behavior of reaction-product gels', ACI Mater. J. 94 (1997) 10-17.
28. Prezzi, M., Monteiro, P.J.M. and Sposito, G., 'Alkali-silica reaction-part 2: the effect of chemical admixtures', ACI Mater. J. 95 (1998) 3-10.
29. Diamond, S., 'Alkali silica reactions - some paradoxes', Cem. Concr. Compos. 19 (1997) 391-401.
30. Stark, D.D., Diamond, S., Morgan, B. and Okamoto, P., 'Eliminating or Minimizing Alkali-Silica Reactivity: Strategic Highway Research Program (Ship)' (1993).
31. Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F. and Hermans, J., 'Interaction models for water in relation to protein hydration', in 'Intermolecular Forces' (Riedel: Dordrecht, The Netherlands, B. Pullman, Ed., 1981) 331.
32. Teleman, O., Jönsson, B. and Engström, S., 'A molecular dynamics simulation of a water model with intramolecular degrees of freedom', Mol. Phys. 60 (1987) 193-203.
33. Robinson, G.W., Zhu, S.B., Singh, S. and Evans, M.W., 'Water in Biology, Chemistry and Physics' (Singapore: World Scientific, 1996).
34. Frenkel, D. and Smit, B., 'Understanding molecular simulation: From algorithms to applications' (Academic Press, San Diego, 1996).
35. Smith, D.E., 'Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite', Langmuir 14 (1998) 5959-5967.
36. Whitley, H.D. and Smith, D.E., 'Free energy, energy, and entropy of swelling on Cs-, Na-, and Sr-montmorilloinite clays', J. Chem. Phys. 120 (2004) 5387-5395.
37. Wang, J. Kalinichev, A.G., Kirkpatrick, R.J. and Hou, X., 'Molecular modeling of the structure and energetics of hydrotalcite hydration', Chemistry of Materials 13 (2001) 145-150.
38. Wey, R. and Kalt, A., 'Contribution à l'étude de l'hydrogénodisilicate de potassium, obtention et synthèse', C. R. Acad. Sc. Paris t. 265 (1967).
39. Krogh, H., 'Examination of synthetic alkali-silica gels', presented at Symposium on Alkali-aggregate Reaction, Preventive Measures, Reykjavik, Iceland, 1975.
40. Kurtis, K.E., Monterio, P.J.M., Brown, J.T. and Meyer-Ilse, W., 'Imaging of ASR gel by soft x-ray microscopy', Cem. Conor. Res. 28 (1998) 411-421.
41. th ed. (Boca Raton, Boston, London, New York, Washington, D.C.: CRC Press LIC, 1998).
42. Glasser, F.P., 'Chemistry of the Alkali-Aggregate Reaction', in 'The Alkali Silica Reaction in Concrete', R.N. Swamy, Ed. (Glasgow, UK.: Blackie and Son Ltd., 1992) 30-53.
43. md (1998), Meeting Date 1996, (1998) 277-286.
44. 29Si MAS NMR studies of the kinetics of silicate polymerization', J. Mater. Sci. 31 (1996) 3365-3373.
45. Struble, L. and Diamond, S., 'Unstable swelling behavior of alkali silica gels', Cem. Conor. Res. 11 (1981) 611-17.
46. Struble, L.J., 'Swell and other properties of synthetic alkali silica gels' (Purdue University, 1979) 150.
47. th, Cancun, Mex., 1998.
48. Thomas, J.J., Chen, J.J., Jennings, H.M. and Neumann, D.A., 'Ca-OH bonding in the C-S-H gel phase of tricalcium silicate and white Portland cement pastes measured by inelastic neutron scattering', Chemistry of Materials 15 (2003) 3813-3817.
49. +) in silico-alkaline soils', J. Phys. Chem. B 103 (1999) 2091-2099.