We investigate here the effect of temperature on the diffusion of water and cations in the Wyoming-type montmorillonite clay. The considered cations are monovalent compensating ions, such as Li+, Na+, K+, Rb+ and Cs+ in one-, two- and three-hydration states. For this purpose, molecular dynamics...

The electronic structure, magnetic, dynamical and thermodynamic properties of the actinide nitrides, NpN, PuN, and AmN are explored using ab initio pseudopotential and density functional perturbation theories. The results show that PuN exhibits half-metallic properties, while AmN and NpN are...

Structural and thermodynamics properties of boron–phosphorus (BP) are investigated using molecular dynamics simulation based on a modified form of Tersoff potential as reported in a recent paper of Conrad and Scheerschmidt (Phys. Rev. B 58 (1998) 4538). In such potential model, the angular...