Peer-reviewedCC BY-NC-ND 4.0Proceedings of the National Academy of Sciences of the United States of America
An accurate and efficient framework for modeling multimetal competitive adsorption on clay minerals
Abstract
Toxic metals commonly adsorb onto clay minerals in soils, yet the mechanisms governing multimetal competitive adsorption remain poorly understood. Using molecular-level information derived from first-principles calculations, we develop a surface complexation modeling (SCM) framework that accurately predicts competitive adsorption to clay minerals. The framework represents the first bottom-up approach capable of reproducing experimental multimetal adsorption behavior on clay surfaces. Essentially, this approach enables quantitative prediction of toxic metal migration in natural aqueous and sedimentary systems, which is useful for designing remediation strategies that support environmental protection and public health.
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BibTeX
@article{gao2026accurate,
title = {{An accurate and efficient framework for modeling multimetal competitive adsorption on clay minerals}},
author = {Pengyuan Gao and Xiandong Liu and Xiancai Lu and Christophe Tournassat},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
year = {2026},
month = oct,
doi = {10.1073/pnas.2527567123},
url = {https://insu.hal.science/insu-05604514v1},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - An accurate and efficient framework for modeling multimetal competitive adsorption on clay minerals
AU - Pengyuan Gao
AU - Xiandong Liu
AU - Xiancai Lu
AU - Christophe Tournassat
PY - 2026
DA - 2026/10/01
JO - Proceedings of the National Academy of Sciences of the United States of America
DO - 10.1073/pnas.2527567123
UR - https://insu.hal.science/insu-05604514v1
AB - Toxic metals commonly adsorb onto clay minerals in soils, yet the mechanisms governing multimetal competitive adsorption remain poorly understood. Using molecular-level information derived from first-principles calculations, we develop a surface complexation modeling (SCM) framework that accurately predicts competitive adsorption to clay minerals. The framework represents the first bottom-up approach capable of reproducing experimental multimetal adsorption behavior on clay surfaces. Essentially, this approach enables quantitative prediction of toxic metal migration in natural aqueous and sedimentary systems, which is useful for designing remediation strategies that support environmental protection and public health.
SN - 0027-8424
SN - 1091-6490
ER -