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

Abstract

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.