Computer Simulation of n-Butylamine-Intercalated α-Zirconium Phosphate

Molecular dynamics simulation was carried out to study the structure properties of α‐Zirconium Phosphate (α‐ZrP) loaded with n‐butylamine molecules. Two minimum‐energy configurations of α‐ZrP with interlayer distances 12.7 and 17.0 Å were found from the simulation. The structure properties of n‐butylmine, α‐ZrP and also interaction between n‐butylamine and α‐ZrP were analyzed. The different phase behavior was found due to the different strength of interaction between NH2 in n‐butylamine and O in PO4 of α‐ZrP. n‐Butylamine intercalated α‐zirconium phosphate was investigated by the combination of molecular dynamics simulation and energy minimization. Two minimum energies corresponding to the interlayer distance of α‐irconium phosphate indicated the n‐butylamine has different structural properties and strength of interactions with zirconium phosphate. (Published online: September 08, 2010)