Molecular dynamic simulations of interactions between LDH and NO3− intercalates in aqueous solution

Using the formula of hydrotalcite-like compounds Mg1−xAlx(OH)2(NO3)x·nH2O, we followed the conformational changes for different models varying the ratio of Al3+. This is the first attempt to study these systems and the effects of counterion ratio on the interlayer rearrangement in water using computational methods. Faster than experimental methods, it allows selecting LDHs with superior properties from their morphology variations. We compared these deformations to crystallographic studies of LDH containing NO3−. There is an agreement with the crystallographic results showing a decrease of a and b and invariance of c cell parameters with the ratio of intercalated nitrate anions.