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<identifier>oai:HAL:hal-00411868v1</identifier>
<datestamp>2018-01-11</datestamp>
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<publisher>HAL CCSD</publisher>
<title lang=en>Mass and momentum interface equilibrium by molecular modeling. Simulating AFM adhesion between (120) gypsum faces in a saturated solution and consequences on gypsum cohesion</title>
<creator>Jouanna, P.</creator>
<creator>Pedesseau, L.</creator>
<creator>Pepe, G.</creator>
<creator>Mainprice, Dave</creator>
<contributor>Géosciences Montpellier ; Université des Antilles et de la Guyane (UAG) - Institut national des sciences de l'Univers (INSU - CNRS) - Université de Montpellier (UM) - Centre National de la Recherche Scientifique (CNRS)</contributor>
<contributor>Groupe de chimie organique et matériaux moléculaires (GCOMM) ; Université de la Méditerranée - Aix-Marseille 2 - Centre National de la Recherche Scientifique (CNRS)</contributor>
<description>International audience</description>
<source>ISSN: 0008-8846</source>
<source>Cement and Concrete Research</source>
<publisher>Elsevier</publisher>
<identifier>hal-00411868</identifier>
<identifier>https://hal.archives-ouvertes.fr/hal-00411868</identifier>
<source>https://hal.archives-ouvertes.fr/hal-00411868</source>
<source>Cement and Concrete Research, Elsevier, 2008, 38 (3), pp.290-299. 〈10.1016/j.cemconres.2007.09.022〉</source>
<identifier>DOI : 10.1016/j.cemconres.2007.09.022</identifier>
<relation>info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cemconres.2007.09.022</relation>
<language>en</language>
<subject lang=en>microstructure</subject>
<subject lang=en>bond strength</subject>
<subject lang=en>micromechanics</subject>
<subject lang=en>sulfate</subject>
<subject lang=en>modeling</subject>
<subject>[SPI.MAT] Engineering Sciences [physics]/Materials</subject>
<type>info:eu-repo/semantics/article</type>
<type>Journal articles</type>
<description lang=en>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 angstrom, 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.</description>
<date>2008</date>
</dc>
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