MOLECULAR DYNAMICS SIMULATION OF ADSORPTION OF ANILINE BY α-ZIRCONIUM PHOSPHATE-Reference-Cited by-同舟云学术

MOLECULAR DYNAMICS SIMULATION OF ADSORPTION OF ANILINE BY α-ZIRCONIUM PHOSPHATE

Published:2010-10 Issue:05 Volume:09 Page:861-873
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

CHEN RUO-YU¹,ZHONG JING¹,GU CHI-RUEI²,CHEN CHENG-LUNG¹²

Affiliation:

1. Department of Chemical Engineering, Changzhou University, Changzhou, Jiangsu, P. R. China

2. Department of Chemistry, National Sun Yat-sen University, Kaohsiung, Taiwan 80424, ROC

Abstract

Molecular dynamics simulation and minimization process were carried out to study the structure properties of α-zirconium phosphate (α- ZrP ) loaded with aniline molecules. Two minimum-energy configurations of α- ZrP with interlayer distances 14.14 and 19.0 Å were found for the systems of molar ratios of aniline to ZrP = 1:1 and 2:1. The structure properties of aniline and α- ZrP and also the interaction between aniline and α- ZrP were analyzed. The phase behavior was analyzed by calculated diffraction patterns, power spectra, and various distribution functions.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633610006043

Reference14 articles.

1. A. Clearfield, Inorganic Ion Exchange Materials (CRC Press, Boca Raton and Florida, 1982) pp. 1–48.

2. Intercalation Chemistry of Acid Salts of Tetravalent Metals with Layered Structure and Related Materials

3. Notizen: Kristallines Zirkonphosphat, ein Kationenaustauscher mit Schichtstruktur und innerkristallinem Quellungsvermögen

4. Intercalation of Enzymes in γ-Titanium(IV) Phosphate

5. Intercalation of Methylene Blue into Layered Phosphates in the Presence of Butylamine and Function of Alkylamine in the Intercalation Reaction

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Structural Arrangement of 4‐[4‐(Dimethylamino)phenylazo]pyridine Push–Pull Molecules in Acidic Layered Hosts Solved by Experimental and Calculation Methods;European Journal of Inorganic Chemistry;2016-12-07