INVESTIGATION OF THE INTERLAYER ORGANIZATION OF WATER AND IONS IN SMECTITE FROM THE COMBINED USE OF DIFFRACTION EXPERIMENTS AND MOLECULAR SIMULATIONS. A REVIEW OF METHODOLOGY, APPLICATIONS, AND PERSPECTIVES

摘要

Investigation of the organization of interlayer water and cations in smectite is a permanent topic in clay science for environmental science, civil engineering, materials science, and industrial applications. Experimental X-ray (or neutron) diffraction methods and molecular simulations are key techniques to probe the organization of the smectite structure at a similar molecular length scale. The combination of both of these experimental and numerical methods represents a complementary approach to reveal the structural heterogeneity of real samples, design and model a wide range of smectite structures, and validate the simulation results through comparison with experimental data.