ABSTRACT
Even if the gap between the atomic scale and the macroscopic scale is considerable, it seems possible today to obtain information on the behaviour of complex materials at an atomic scale. This paper proposes an approach for obtaining the mechanical and thermal nano-behaviour of a clay mineral. Section 1 presents the background of the study. Section 2 describes the illustrative atomic structure adopted in the study. Section 3 is a rapid review of strategies available in Molecular Modelling, with a description of the interactions adopted in the present study. Section 4 presents the concept of Nano-Numerical Triaxial (NNT). Section 5 is a review of the main difficulties encountered in numerical experiments and section 6 discusses possible validation. The conclusion points out new challenges encountered in thermo-mechanics at an atomic scale.
