Investigating the effect of Cu$^{2+}$ sorption in montmorillonite using density functional theory and molecular dynamics simulations
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arXiv
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| Main Authors: | Pedram, Yalda, Zhang, Yaoting, Briggs, Scott, Kim, Chang Seok, Brochard, Laurent, Kalinichev, Andrey G., Béland, Laurent Karim |
|---|---|
| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | |
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