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Issue 5, 2004
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Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)24(H2O)12Cl7

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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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Publication details

The article was received on 09 Sep 2003, accepted on 23 Dec 2003 and first published on 03 Feb 2004


Article type: Paper
DOI: 10.1039/B310882A
Citation: 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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