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Machine learning-assisted design of porous carbons for removing paracetamol from aqueous solutions

Kowalczyk, P., Terzyk, A.P., Erwardt, P., Hough, M., Deditius, A.P., Gauden, P.A., Neimark, A.V. and Kaneko, K. (2022) Machine learning-assisted design of porous carbons for removing paracetamol from aqueous solutions. Carbon, 198 . pp. 371-381.

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To accelerate the design and production of porous carbons targeting desired performance characteristics, we propose to incorporate machine learning (ML) regression into pore size distribution (PSD) analysis. Here, we implemented a ML algorithm for predicting paracetamol adsorption capacity of porous carbons from two pore structure parameters: total surface area and surface area of supermicropores-mesopores. These structural parameters of porous carbons are accessible from the software provided with automatic volumetric gas adsorption analyzers. It was shown that theoretical paracetamol capacities of porous carbons predicted using the ML algorithm lies within the range of experimental uncertainty. Nanoporous carbon beads with a high surface area of supermicropores (997 m2/g) and mesopores (628 m2/g) had the highest adsorption capacity of paracetamol (experiment: 480 ± 24 mg/g, ML predicted: 498 mg/g). The novel strategy for designing of porous carbon adsorbents using ML-PSD approach has a great potential to facilitate production of novel carbon adsorbents optimized for purification of aqueous solutions from non-electrolyte contaminates.

Item Type: Journal Article
Murdoch Affiliation(s): Mathematics, Statistics, Chemistry and Physics
Publisher: Elsevier Limited
Copyright: © 2022 Elsevier Ltd.
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