Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation
A multiscale investigation including computational chemistry calculations and experimental studies was performed to elucidate and understand the methylene blue (MB) adsorption on polyaniline (PANI) from an aqueous solution. Static DFT and DFT-based ab initio molecular dynamics were used to character...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2022-01-01
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| Series: | International Journal of Chemical Engineering |
| Online Access: | http://dx.doi.org/10.1155/2022/3181963 |
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