Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials
Abstract
Natural porous materials such as nanoporous clays are used as green and low-cost adsorbents and catalysts. The key factors determining their performance in these applications are the pore morphology and surface activity, which are typically represented by properties such as specific surface area, pore volume, micropore content and pH. The latter may be modified and tuned to specific applications through material processing and/or chemical treatment. Characterization of the material, raw or processed, is typically performed experimentally, which can become costly especially in the context of tuning of the properties towards specific application requirements and needing numerous experiments. In this work, we present an application of tree-based machine learning methods trained on experimental datasets to accelerate the characterization of natural porous materials. The resulting models allow reliable prediction of the outcomes of experimental characterization of processed materials (R2 from 0.78 to 0.99) as well as identification of key factors contributing to those properties through feature importance analysis. Furthermore, the high throughput of the models enables exploration of processing parameter–property correlations and multiobjective optimization of prototype materials towards specific applications. We have applied these methodologies to pinpoint and rationalize optimal processing conditions for clays exploitable in acid catalysis. One of such identifiedmore »
- Authors:
-
- IMDEA Materials Inst., Getafe (Spain); Universidad Carlos III de Madrid (Spain). Dept. of Materials Science and Engineering and Chemical Engineering; Tolsa Group, Getafe (Spain)
- Tolsa Group, Getafe (Spain)
- IMDEA Materials Inst., Getafe (Spain)
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- OSTI Identifier:
- 1816672
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Science
- Additional Journal Information:
- Journal Volume: 12; Journal Issue: 27; Journal ID: ISSN 2041-6520
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING
Citation Formats
Lo Dico, Giulia, Nuñez, Álvaro Peña, Carcelén, Verónica, and Haranczyk, Maciej. Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials. United States: N. p., 2021.
Web. doi:10.1039/d1sc00816a.
Lo Dico, Giulia, Nuñez, Álvaro Peña, Carcelén, Verónica, & Haranczyk, Maciej. Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials. United States. https://doi.org/10.1039/d1sc00816a
Lo Dico, Giulia, Nuñez, Álvaro Peña, Carcelén, Verónica, and Haranczyk, Maciej. Wed .
"Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials". United States. https://doi.org/10.1039/d1sc00816a. https://www.osti.gov/servlets/purl/1816672.
@article{osti_1816672,
title = {Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials},
author = {Lo Dico, Giulia and Nuñez, Álvaro Peña and Carcelén, Verónica and Haranczyk, Maciej},
abstractNote = {Natural porous materials such as nanoporous clays are used as green and low-cost adsorbents and catalysts. The key factors determining their performance in these applications are the pore morphology and surface activity, which are typically represented by properties such as specific surface area, pore volume, micropore content and pH. The latter may be modified and tuned to specific applications through material processing and/or chemical treatment. Characterization of the material, raw or processed, is typically performed experimentally, which can become costly especially in the context of tuning of the properties towards specific application requirements and needing numerous experiments. In this work, we present an application of tree-based machine learning methods trained on experimental datasets to accelerate the characterization of natural porous materials. The resulting models allow reliable prediction of the outcomes of experimental characterization of processed materials (R2 from 0.78 to 0.99) as well as identification of key factors contributing to those properties through feature importance analysis. Furthermore, the high throughput of the models enables exploration of processing parameter–property correlations and multiobjective optimization of prototype materials towards specific applications. We have applied these methodologies to pinpoint and rationalize optimal processing conditions for clays exploitable in acid catalysis. One of such identified materials was synthesized and tested revealing appreciable acid character improvement with respect to the pristine material. Specifically, it achieved 79% removal of chlorophyll-a in acid catalyzed degradation.},
doi = {10.1039/d1sc00816a},
journal = {Chemical Science},
number = 27,
volume = 12,
place = {United States},
year = {Wed Jun 02 00:00:00 EDT 2021},
month = {Wed Jun 02 00:00:00 EDT 2021}
}
Works referenced in this record:
A Machine Learning Approach to Zeolite Synthesis Enabled by Automatic Literature Data Extraction
journal, April 2019
- Jensen, Zach; Kim, Edward; Kwon, Soonhyoung
- ACS Central Science, Vol. 5, Issue 5
Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC Technical Report)
journal, October 2015
- Thommes, Matthias; Kaneko, Katsumi; Neimark, Alexander V.
- Pure and Applied Chemistry, Vol. 87, Issue 9-10
Determining the Mechanism and Efficiency of Industrial Dye Adsorption through Facile Structural Control of Organo-montmorillonite Adsorbents
journal, July 2017
- Huang, Peng; Kazlauciunas, Algy; Menzel, Robert
- ACS Applied Materials & Interfaces, Vol. 9, Issue 31
What Are the Best Materials To Separate a Xenon/Krypton Mixture?
journal, June 2015
- Simon, Cory M.; Mercado, Rocio; Schnell, Sondre K.
- Chemistry of Materials, Vol. 27, Issue 12
Natural and Modified Montmorillonite Clays as Catalysts for Synthesis of Biolubricants
journal, September 2018
- Luna, Francisco; Cecilia, Juan; Saboya, Rosana
- Materials, Vol. 11, Issue 9
Molecular simulations of competitive adsorption of carbon dioxide – methane mixture on illitic clay surfaces
journal, September 2018
- Chong, Leebyn; Myshakin, Evgeniy M.
- Fluid Phase Equilibria, Vol. 472
Hemp seed oil: Minor components and oil quality
journal, September 2015
- Liang, Jingbang; Appukuttan Aachary, Ayyappan; Thiyam-Holländer, Usha
- Lipid Technology, Vol. 27, Issue 10
Porous materials in catalysis: challenges for mesoporous materials
journal, January 2013
- Perego, Carlo; Millini, Roberto
- Chem. Soc. Rev., Vol. 42, Issue 9
Extremely randomized trees
journal, March 2006
- Geurts, Pierre; Ernst, Damien; Wehenkel, Louis
- Machine Learning, Vol. 63, Issue 1
Phospholipid–Sepiolite Biomimetic Interfaces for the Immobilization of Enzymes
journal, October 2011
- Wicklein, Bernd; Darder, Margarita; Aranda, Pilar
- ACS Applied Materials & Interfaces, Vol. 3, Issue 11
Biofuel production via transesterification using sepiolite-supported alkaline catalysts
journal, May 2014
- Degirmenbasi, Nebahat; Boz, Nezahat; Kalyon, Dilhan M.
- Applied Catalysis B: Environmental, Vol. 150-151
Hierarchical porous materials: catalytic applications
journal, January 2013
- Parlett, Christopher M. A.; Wilson, Karen; Lee, Adam F.
- Chem. Soc. Rev., Vol. 42, Issue 9
Isomorphic Substitutions in Clay Materials and Adsorption of Metal Ions onto External Surfaces: A DFT Investigation
journal, November 2017
- Wang, Qian; Zhu, Chang; Yun, Jiena
- The Journal of Physical Chemistry C, Vol. 121, Issue 48
Ordered porous materials for emerging applications
journal, June 2002
- Davis, Mark E.
- Nature, Vol. 417, Issue 6891, p. 813-821
Organic synthesis using clay and clay-supported catalysts
journal, August 2011
- Nagendrappa, Gopalpur
- Applied Clay Science, Vol. 53, Issue 2
Supercritical CO 2 and CH 4 Uptake by Illite-Smectite Clay Minerals
journal, September 2019
- Hwang, Junyoung; Pini, Ronny
- Environmental Science & Technology, Vol. 53, Issue 19
Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules
journal, July 2009
- Briones-Jurado, Claudia; Agacino-Valdés, Esther
- The Journal of Physical Chemistry A, Vol. 113, Issue 31
Experimental Study of Montmorillonite Structure and Transformation of Its Properties under Treatment with Inorganic Acid Solutions
journal, March 2017
- Krupskaya, Victoria; Zakusin, Sergey; Tyupina, Ekaterina
- Minerals, Vol. 7, Issue 4
Micropore surface area variation with grain size in unweathered alkali feldspars: implications for surface roughness and dissolution studies
journal, November 1998
- Hodson, Mark Edward
- Geochimica et Cosmochimica Acta, Vol. 62, Issue 21-22
Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature
journal, December 2013
- Holmboe, Michael; Bourg, Ian C.
- The Journal of Physical Chemistry C, Vol. 118, Issue 2
Gas Hydrate in Crystalline-Swelled Clay: The Effect of Pore Dimension on Hydrate Formation and Phase Equilibria
journal, September 2015
- Kim, Daeok; Ahn, Yun-Ho; Kim, Se-Joon
- The Journal of Physical Chemistry C, Vol. 119, Issue 38
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning
journal, June 2020
- Jablonka, Kevin Maik; Ongari, Daniele; Moosavi, Seyed Mohamad
- Chemical Reviews, Vol. 120, Issue 16
Surface acidities and catalytic activities of acid-activated clays
journal, April 2004
- Hart, M. P.; Brown, D. R.
- Journal of Molecular Catalysis A: Chemical, Vol. 212, Issue 1-2
Study of surface acid–base properties of natural clays and zeolites by the conversion of 2-methylbut-3-yn-2-ol
journal, November 2014
- Novikova, Lyudmila; Roessner, Frank; Belchinskaya, Larisa
- Applied Clay Science, Vol. 101
Water Adsorption on Clay Minerals As a Function of Relative Humidity: Application of BET and Freundlich Adsorption Models
journal, January 2012
- Hatch, Courtney D.; Wiese, Jadon S.; Crane, Cameron C.
- Langmuir, Vol. 28, Issue 3
The role of geological origin of smectites and of their physico-chemical properties on aflatoxin adsorption
journal, November 2019
- D’Ascanio, Vito; Greco, Donato; Menicagli, Elena
- Applied Clay Science, Vol. 181
Purification and Characterization of a New Alginate Lyase from Marine Bacterium Vibrio sp. SY08
journal, December 2016
- Li, Shangyong; Wang, Linna; Hao, Jianhua
- Marine Drugs, Vol. 15, Issue 1
PubChem 2019 update: improved access to chemical data
journal, October 2018
- Kim, Sunghwan; Chen, Jie; Cheng, Tiejun
- Nucleic Acids Research, Vol. 47, Issue D1
Effect of pH on chlorophyll degradation and colour loss in blanched green peas
journal, January 2007
- Koca, Nuray; Karadeniz, Feryal; Burdurlu, Hande Selen
- Food Chemistry, Vol. 100, Issue 2
Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning
journal, May 2017
- Schmidt, Jonathan; Shi, Jingming; Borlido, Pedro
- Chemistry of Materials, Vol. 29, Issue 12
Acid treatments of montmorillonite-rich clay for Fe removal using a factorial design method
journal, July 2013
- Bieseki, Lindiane; Bertell, Francine; Treichel, Helen
- Materials Research, Vol. 16, Issue 5
Simultaneous esterification, transesterification and chlorophyll removal from green seed canola oil using solid acid catalysts
journal, May 2013
- Baroi, Chinmoy; Dalai, Ajay K.
- Catalysis Today, Vol. 207
Thermal and Pressure−Temperature Degradation of Chlorophyll in Broccoli ( Brassica oleracea L. italica ) Juice: A Kinetic Study
journal, November 1998
- Van Loey, A.; Ooms, V.; Weemaes, C.
- Journal of Agricultural and Food Chemistry, Vol. 46, Issue 12
Modeling the Acid–Base Properties of Montmorillonite Edge Surfaces
journal, November 2016
- Tournassat, Christophe; Davis, James A.; Chiaberge, Christophe
- Environmental Science & Technology, Vol. 50, Issue 24
Multicomponent bionanocomposites based on clay nanoarchitectures for electrochemical devices
journal, January 2019
- Lo Dico, Giulia; Wicklein, Bernd; Lisuzzo, Lorenzo
- Beilstein Journal of Nanotechnology, Vol. 10
Response Surface Optimization for Activation of Bentonite Using Microwave Irradiation
journal, February 2012
- Petrović, Srdjan; Rožić, Ljiljana; Vuković, Zorica
- Clays and Clay Minerals, Vol. 60, Issue 1