Analysis of hydrolysis reaction of aluminum polynuclear complex with Cl− and SO42− anions by quantitative multinuclear NMR and evaluation of coagulation behavior of model sludge water

Maki, Hideshi; Baba, Keita; Oh, Yongjin; Mizuhata, Minoru

doi:10.1016/j.colsurfa.2021.127623

Colloids and Surfaces A: Physicochemical and Engineering Aspect

2021

DOI: 10.1016/j.colsurfa.2021.127623

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Analysis of hydrolysis reaction of aluminum polynuclear complex with Cl− and SO42− anions by quantitative multinuclear NMR and evaluation of coagulation behavior of model sludge water

Hideshi Maki

Keita Baba

Yongjin Oh

et al.

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Cited by 5 publications

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Elucidating the Hydrolysis and Polymerization Reactions of Al³⁺‐Solvated Molecules by Reactive Molecular Dynamics Simulation

Liu,

Zhao,

Xia

et al. 2024

Int J of Quantum Chemistry

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Utilizing the reactive molecular dynamics (ReaxFF MD) simulation, we conducted a comprehensive study on the impact of basicity (OH−/Al3+ ratio), concentration, and temperature on the hydrolysis and polymerization reactions of Al3+‐solvated molecules. Through simulations, we analyzed the structural changes, energy fluctuations of the system, and the evolution patterns of reaction products under different parameters, which were subsequently validated by experimental data. The research results indicate that hydroxide ions in the solution directly influence the breakage of OH bonds in the coordinating water molecules of solvated aluminum ions. This, in turn, affects the number of H2O and OH− ions coordinated with Al3+, leading to changes in hydrolysis products. Additionally, the number of OH− ions surrounding Al3+ affects the electrostatic repulsion, making it easier for polymerization reactions to occur as the system approaches the point of zero charge. On the other hand, an increase in concentration and temperature enhances the frequency of cluster collisions, thus contributing to an increase in polymerization degree. The experimental results align closely with our simulated predictions. As the pH value increases, the particle size exhibits a trend of first increasing and then decreasing, reaching a maximum at the point of zero charge. Simultaneously, an increase in concentration also prompts an increase in particle size. The combination of these empirical results with simulations enhances the credibility and reliability of our model's predictive capabilities. This study not only expands our understanding of the relevant chemical reaction processes but also provides important theoretical support for practical applications in related fields.

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Elucidating the Hydrolysis and Polymerization Reactions of Al³⁺‐Solvated Molecules by Reactive Molecular Dynamics Simulation

Liu,

Zhao,

Xia

et al. 2024

Int J of Quantum Chemistry

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Fatigue crack tip corrosion processes and oxide induced closure

Ricker

Miller

Kujawski

2022

Materials Science and Engineering: A

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Synthesis of high-performance polymethylsilsesquioxane xerogels by improving acid catalytic conditions in aluminum chloride aqueous solution

Li,

Wang,

Zhang

et al. 2024

Powder Technology

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Analysis of hydrolysis reaction of aluminum polynuclear complex with Cl− and SO42− anions by quantitative multinuclear NMR and evaluation of coagulation behavior of model sludge water

Cited by 5 publications

References 46 publications

Elucidating the Hydrolysis and Polymerization Reactions of Al³⁺‐Solvated Molecules by Reactive Molecular Dynamics Simulation

Elucidating the Hydrolysis and Polymerization Reactions of Al³⁺‐Solvated Molecules by Reactive Molecular Dynamics Simulation

Fatigue crack tip corrosion processes and oxide induced closure

Synthesis of high-performance polymethylsilsesquioxane xerogels by improving acid catalytic conditions in aluminum chloride aqueous solution

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About

Analysis of hydrolysis reaction of aluminum polynuclear complex with Cl− and SO42− anions by quantitative multinuclear NMR and evaluation of coagulation behavior of model sludge water

Cited by 5 publications

References 46 publications

Elucidating the Hydrolysis and Polymerization Reactions of Al3+‐Solvated Molecules by Reactive Molecular Dynamics Simulation

Elucidating the Hydrolysis and Polymerization Reactions of Al3+‐Solvated Molecules by Reactive Molecular Dynamics Simulation

Fatigue crack tip corrosion processes and oxide induced closure

Synthesis of high-performance polymethylsilsesquioxane xerogels by improving acid catalytic conditions in aluminum chloride aqueous solution

Contact Info

Product

Resources

About

Elucidating the Hydrolysis and Polymerization Reactions of Al³⁺‐Solvated Molecules by Reactive Molecular Dynamics Simulation

Elucidating the Hydrolysis and Polymerization Reactions of Al³⁺‐Solvated Molecules by Reactive Molecular Dynamics Simulation