Simulations establish that C-(N)-A-S-H gel immobilizes heavy-metal ions most strongly via Al-linked oxygen sites and charge exchange with Na+, with a new relative total binding strength descriptor correlating to retention across gels and ions.
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physics.chem-ph 1years
2026 1verdicts
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Gel-Chemistry-Dependent Heavy-Metal Ion Transport and Immobilization in Cementitious Nanopores: A Molecular Dynamics Study
Simulations establish that C-(N)-A-S-H gel immobilizes heavy-metal ions most strongly via Al-linked oxygen sites and charge exchange with Na+, with a new relative total binding strength descriptor correlating to retention across gels and ions.