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

Vojislava Pophristic, Venkatachalapathy S.K. Balagurusamy, Michael L. Klein

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)919-923
Number of pages5
JournalPhysical Chemistry Chemical Physics
DOIs
StatePublished - 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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