Issue 5, 2004
From the journal:

Physical Chemistry Chemical Physics

Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)24(H2O)12Cl7

Vojislava Pophristic,*a   Venkatachalapathy S. K. Balagurusamyb  and  Michael L. Kleina  

* Corresponding authors

a Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, USA

b Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, USA

Abstract

The Al13 polymer, Al13O4(OH)24(H2O)12Cl7, is thought to be a major component of the aluminum chlorohydrate (ACH) polymer system. Although it plays important roles in various aluminum chlorohydrate applications, its structure is not well understood. We combine ab initio molecular dynamics simulations in both the gas-phase and aqueous solution, with small angle X-ray scattering experiments on a bulk ACH sample to determine the structure of Al13-mer. We find that Al13 entity is roughly spherical (∼10 Å diameter), with a central tetrahedral Al3+ ion surrounded by four shells consisting of O, OH and H2O groups. Our ab initio molecular dynamics studies indicate that such a structure is stable on the picosecond time scale in an aqueous environment.

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Article information

DOI
https://doi.org/10.1039/B310882A
Article type
Paper
Submitted
09 Sep 2003
Accepted
23 Dec 2003
First published
03 Feb 2004

Phys. Chem. Chem. Phys., 2004,6, 919-923

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Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)24(H2O)12Cl7

V. Pophristic, V. S. K. Balagurusamy and M. L. Klein, Phys. Chem. Chem. Phys., 2004, 6, 919 DOI: 10.1039/B310882A

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