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Computer Simulation of n‐Butylamine‐Intercalated α‐Zirconium Phosphate
Author(s) -
Chen RuoYu,
Zhong Jing,
Gu ChiRuei,
Chen ChengLung
Publication year - 2010
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201000141
Subject(s) - chemistry , zirconium phosphate , phosphate , butylamine , zirconium , molecular dynamics , molecule , crystallography , inorganic chemistry , computational chemistry , organic chemistry , amine gas treating
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 NH 2 in n‐butylamine and O in PO 4 of α‐ZrP.