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

被引：2

作者：

Chen, Ruo-Yu ^{[1
]}

Zhong, Jing ^{[1
]}

Gu, Chi-Ruei

Chen, Cheng-Lung ^{[1
,2
]}

机构：

[1] Jiangsu Polytech Univ, Dept Chem Engn, Changzhou, Jiangsu, Peoples R China

[2] Natl Sun Yat Sen Univ, Dept Chem, Kaohsiung 80429, Taiwan

来源：

JOURNAL OF THE CHINESE CHEMICAL SOCIETY | 2010年 / 57卷 / 5A期

关键词：

Molecular dynamics simulation; Zirconium phosphate; n-Butylamine; Intercalation; Interlayer distance; MOLECULAR-DYNAMICS SIMULATIONS;

D O I：

10.1002/jccs.201000141

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics simulation was carried out to study the structure properties of alpha-Zirconium Phosphate (alpha-ZrP) loaded with n-butylamine molecules. Two minimum-energy configurations of alpha-ZrP with interlayer distances 12.7 and 17.0 angstrom were found from the simulation. The structure properties of n-butylmine, alpha-ZrP and also interaction between n-butylamine and alpha-ZrP were analyzed. The different phase behavior was found due to the different strength of interaction between NR2 in n-butylamine and O in PO4 of alpha-ZrP.

引用

页码：1015 / 1021

页数：7

共 17 条

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