Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery

摘要: This chapter provides an insight into the different computational methodologies used to study properties and stability of Layered double hydroxides (LDH) intercalated with types anions. It summarizes molecular modeling approaches taken understand interaction LDHs four intercalates. All studies show that combination experimental work dynamics are highly effective in examining structure ionic species interlayers LDH material. The CLAYFF force field all simulations (in other fields for intercalates) produces results good agreement experimentally measured PXRD vibrational spectra LDH. Molecular simulation further evidence material can be as drug delivery small molecules up large biomolecules