Nanocomposites refer to the materials in which the defining characteristic size is in the order of 10-100nm. There are several types of dimensional nanocomposites with different structures. Zero dimensional materials are clusters, fullerene particles and molybdenum selenide. Nanotube, nanowire and nanorod are examples of the one dimensional materials. Zeolites and quartz are examples of three dimensional materials. Our current research interest is two dimensional nanocomposite materials such as clay nanocomposites, metal oxides and metal phosphates. In our study, modeling and simulations of sodium montmorillonite (Na+-MMT) is currently being investigated as an inorganic nanocomposite material. Na+-MMT clay consists of platelets, one nanometer thick with large lateral dimensions, which can be used to achieve efficient reinforcement of polymer matrices. This nanocomposite has different applications such as binder of animal feed, plasticizing agent in cement, brick and ceramic, and thickener and stabilizer of latex and of rubber adhesives. In this study, Na+-MMT structure is constructed with bulk system and different layers (1 to 12layers) by using Crystal Builder of Cerius2. Isothermal and isobaric ensemble is used for calculation of thermodynamic properties such as specific heat capacities and isothermal expansion coefficients of Na+-MMT. Canonical ensemble which holds fixed temperature, volume and number of molecules is used for defining of exfoliation kinetics of layered structures. Surface formation energies for Na+-MMT layered structures are calculated by using canonical ensemble. Mechanical properties are also used to help specify and identify of Na+-MMT structure. Several elastic properties such as compliance and stiffness matrices, Young's, shear, and bulk modulus, volume compressibility, Poisson's ratios, Lamé constants, and velocities of sound are calculated in specified directions.