Atomistic simulation of nanoporous layered double hydroxide materials and their properties

Unrestricted The goal of this study was to develop a new approach to atomistic simulation that would improve the microscopic analysis of the properties of nanoporous layered double hydroxides materials. Energy minimization and molecular dynamics simulation techniques were used to develop atomistic models of LDH materials, and to study diffusion and adsorption isotherms.; Various morphological properties of LDH were computed, including their vibrational frequency, X-ray diffraction and basal spacing distances. These results were found to be in good agreement with the experimental data at various temperatures. The self-diffusivity were also computed and compared with the experimental data. The sorption isotherms of carbon dioxide in LDH material were computed. Both computed diffusivities and sorption isotherms were in good quantitative agreement with experimental data from our group at USC.; In this study, we tried to carry out different approaches for improving the atomistic simulation methodology. A polycrystalline LDH structure was generated based on single crystals to compute the diffusivity and adsorption isotherms. The results qualitatively agreed with the experimental data, and also proposed the optimal number of particles in the polycrystalline LDH simulation. A dual crystal LDH structure was developed to compute the adsorption of arsenate molecules from anaqueous solution, and the result of simulation were compared with the experimental data.