Article ID Journal Published Year Pages File Type
1457436 Cement and Concrete Research 2008 10 Pages PDF
Abstract

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 Å, 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 Å 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.

Related Topics
Physical Sciences and Engineering Engineering Industrial and Manufacturing Engineering
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