Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)24(H2O)12Cl7
文献信息
Vojislava Pophristic, Venkatachalapathy S. K. Balagurusamy, Michael L. Klein
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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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