Mass and momentum interface equilibrium by molecular modeling. Simulating AFM adhesion between (120) gypsum faces in a saturated solution and consequences on gypsum cohesion
- Geosciences Montpellier, Universite Montpellier 2, CNRS, CC.60, 34095 Montpellier (France)
- UMR CNRS 6114, Laboratoire GCOM2, Faculte des Sciences de Luminy (France)
Properties of composite materials depend on interatomic phenomena occurring between binder crystals. Experimental information of Atomic Force Microscopy (A.F.M.) is of prime importance; however understanding is helped by molecular modeling. As underlined in Section 1, the present study is able to simulate crystal interfaces in presence of a solution within apertures less than 1 Nanometer at a full atomic scale. Section 2 presents the case study of a gypsum solution between (120) gypsum faces, with related boundary conditions and atomic interactions. Section 3 deals with the mass equilibrium of the solution within interfaces < 5 A, using the original Semi Analytical Stochastic Perturbations (SASP) approach. This information becomes in Section 4 the key for explaining the peak of adhesion obtained in A.F.M. around an aperture of 3 A and gives enlightenments on gypsum cohesion. In conclusion, this illustration shows the potentialities of full atomic modeling which could not be attained by any numerical approach at a mesoscopic scale.
- OSTI ID:
- 21033067
- Journal Information:
- Cement and Concrete Research, Vol. 38, Issue 3; Other Information: DOI: 10.1016/j.cemconres.2007.09.022; PII: S0008-8846(07)00240-2; Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0008-8846
- Country of Publication:
- United States
- Language:
- English
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