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RESEARCH PAPER · Fuel · 2023

Explainable molecular simulation and machine learning for carbon dioxide adsorption on magnesium oxide

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Explainable molecular simulation and machine learning for carbon dioxide adsorption on magnesium oxideOriginalInsights into the diffusion coefficient and adsorption energy of NH3 in MgCl2 from molecular simulation, experiments, and machine learning17New Models for Predicting Co2 Diffusion Coefficient in Brine at High Pressure (100 Mpa) and Temperature (T = 673°K) by Artificial Intelligence ─ Implications for Co2 Sequestration in Deep Saline Aquifers0Preparation of porous chitosan aerogels for efficient adsorption and sustained release of chlorogenic acid via enhanced water permeability5Accelerated Discovery of CO 2 Solid Sorbents Using Active Machine Learning: Review and Perspectives18CO2 gas-liquid equilibrium study and machine learning analysis in MEA-DMEA blended amine solutions26Recent advances in CO2 capture using MgO-based nanomaterials: A comprehensive review28New connectionist tools for prediction of CO2 diffusion coefficient in brine at high pressure and temperature ─ implications for CO2 sequestration in deep saline aquifers13Machine learning models for easily obtainable descriptors of the electrocatalytic properties of Ag–Pd–Ir nanoalloys toward the formate oxidation reaction9Theoretical and machine learning exploration of electronic factors governing Ni-centered CO 2 reduction catalysts13Amorphous-dominated MgO hollow spheres enhanced fluoride adsorption: Mechanism analysis and machine learning prediction7Application of machine learning to predict the fluoride removal capability of MgO9Optimization and Interpretability Analysis of Machine Learning Methods for ZnO Colloid Particle Size Prediction4Recent advances and challenges in solid sorbents for CO2 capture87Predicting and analyzing the immobilization of MgAl and CaAl layered double hydroxides for Cr(VI) in polluted soil using machine learning12Separation of organic molecules from water by design of membrane using mass transfer model analysis and computational machine learning5Prediction of Porous Adsorption and Apparent Porosity Based on the Generalized van der Waals Model.0Fine-regulated adsorption of carbon dioxide over modified magnesium oxide for fast adsorption–desorption cycle3Reinforcement Mechanisms in Core@Shell ZnO / PP Composites: Machine Learning‐Driven Filler Optimization and Interfacial Engineering Strategies for Enhanced Mechanical Performance3Dimensional Engineering of 1D/2D Synergistic TiO2 Nanostructures for High-Efficiency Photocatalytic CO2 Reduction2Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations1Bridging mesopores and amines via magnesium coordination for enhanced CO2 capture: Insights from experiments and simulations2From prediction to understanding: A review of XAI applications and innovations in materials science8An interpretable ensemble machine learning model for predicting carbon dioxide adsorption on magnesium oxide-based sorbents23Data-driven explainable artificial intelligence models for predicting CO2 uptake in metal–organic frameworks1Molecular dynamics insight into Fe-doping ratio effects on interfacial behavior and ion transport in Ni(OH)2 electrodes0Regulating High-Temperature Hydration Sensitivity of Calcium Aluminate Cement through CO2 Curing and MgO Modification0Rational design, fabrication, performance, and challenges of intermediate temperature CO2 adsorbents: A review0Multi-scale modification strategies of MgO-based adsorbents for intermediate-temperature CO2 capture: From structural defects to smart systems0Application of Walnut Shell-Based Composite Activated Carbon Adsorbents for the Removal of Phosphate Ions from Secondary Wastewater0

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  1. Insights into the diffusion coefficient and adsorption energy of NH3 in MgCl2 from molecular simulation, experiments, and machine learning

    Journal of Molecular Liquids · 2023-12-19

    Yu Hong-Lei, Wang Dexi, Gong Chen, Yunlong Li, Xueyi Ma

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  2. New Models for Predicting Co2 Diffusion Coefficient in Brine at High Pressure (100 Mpa) and Temperature (T = 673°K) by Artificial Intelligence ─ Implications for Co2 Sequestration in Deep Saline Aquifers

    SSRN Electronic Journal · 2024-01-01

    Maryam Mahmoudi Kouhi, Kamyab Kohzadvand, Matin Shahin, Ali Shafiei

    Read original paper ↗ ·
  3. Preparation of porous chitosan aerogels for efficient adsorption and sustained release of chlorogenic acid via enhanced water permeability

    European Polymer Journal · 2024-02-06

    Dingyu Xu, Lifen Chen, Xin Liu, Jingwen Wang, Siyu Jiao, Xianchao Yao, Rihui Lin

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  4. Accelerated Discovery of CO 2 Solid Sorbents Using Active Machine Learning: Review and Perspectives

    Energy & Fuels · 2024-08-31

    Deyang Xu, Jing Yang, Zhaoxiang Xu, Guo-yu-lin Gu, Fen Qiao, Junfeng Wang, Bin Li, Chaoen Li, Dongjing Liu

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  5. CO2 gas-liquid equilibrium study and machine learning analysis in MEA-DMEA blended amine solutions

    Separation and Purification Technology · 2024-10-06

    Haonan Liu, Francesco Barzagli, Li Luo, Xin Zhou, Jiaofei Geng, Chao’en Li, Min Xiao, Rui Zhang

    Read original paper ↗ ·
  6. Recent advances in CO2 capture using MgO-based nanomaterials: A comprehensive review

    Fuel · 2024-11-12

    Ghinwa Alhalawani, Kevin Fajri, Sagheer A. Onaizi

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  7. New connectionist tools for prediction of CO2 diffusion coefficient in brine at high pressure and temperature ─ implications for CO2 sequestration in deep saline aquifers

    Fuel · 2024-12-06

    Maryam Mahmoudi Kouhi, Kamiab Kahzadvand, Matin Shahin, Ali Shafiei

    Read original paper ↗ ·
  8. Machine learning models for easily obtainable descriptors of the electrocatalytic properties of Ag–Pd–Ir nanoalloys toward the formate oxidation reaction

    Nanoscale · 2025-01-01

    Xiaoqing Liu, Fuyi Chen, Wanxuan Zhang, Fanzhe Ma, Peng Xu

    Read original paper ↗ ·
  9. Theoretical and machine learning exploration of electronic factors governing Ni-centered CO 2 reduction catalysts

    Physical Chemistry Chemical Physics · 2025-01-01

    Shitong Nie, Lin Tao, Honglei Yu, Davoud Dastan, Wensen Wang, Lili Hong, Lixiang Li, Baigang An, Yaqiong Su

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  10. Amorphous-dominated MgO hollow spheres enhanced fluoride adsorption: Mechanism analysis and machine learning prediction

    The Journal of Chemical Physics · 2025-01-02

    Lin Fan, Dexi Wang, Honglei Yu, Jinyuan Guo, Yan Gang He

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  11. Application of machine learning to predict the fluoride removal capability of MgO

    Journal of environmental chemical engineering · 2025-01-05

    Lin Fan, Dexi Wang, Honglei Yu, Ze Gong, Yan Gang He, Jinyuan Guo

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  12. Optimization and Interpretability Analysis of Machine Learning Methods for ZnO Colloid Particle Size Prediction

    ACS Applied Nano Materials · 2025-02-03

    Lin Fan, Honglei Yu, Yan Gang He, Jinyuan Guo, Guangjun Min, Juan Wang

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  13. Recent advances and challenges in solid sorbents for CO2 capture

    Carbon Capture Science & Technology · 2025-02-13

    Hamid Zentou, Bosirul Hoque, Mahmoud A. Abdalla, Ahmed F. Saber, Omar Y. Abdelaziz, Mansur Aliyu, Abdullah M. Alkhedhair, Abdullah J. Alabduly, Mahmoud Mohamed Abdelnaby

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  14. Predicting and analyzing the immobilization of MgAl and CaAl layered double hydroxides for Cr(VI) in polluted soil using machine learning

    Colloids and Surfaces A Physicochemical and Engineering Aspects · 2025-05-06

    Chenao Yan, Liyun Hu, Ke Wen, Qianqian Yu, Xiangyang Chen, Xinhong Qiu

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  15. Separation of organic molecules from water by design of membrane using mass transfer model analysis and computational machine learning

    Scientific Reports · 2025-07-02

    Suranjana V. Mayani‎, Hessan Mohammad, Soumya Vettiyatil Menon, Rishabh Thakur, Abdulqader Faris Abdulqader, S. Supriya, Prabhat Kumar Sahu, Kamal Kant Joshi

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  16. Prediction of Porous Adsorption and Apparent Porosity Based on the Generalized van der Waals Model.

    PubMed · 2025-07-29

    Qian Yang, Chaolin Wang, Mingxuan Shen

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  17. Fine-regulated adsorption of carbon dioxide over modified magnesium oxide for fast adsorption–desorption cycle

    Chemical Engineering Science · 2025-08-08

    Chi Feng, Yang Zhang, Yuqun Zhuo, Pengbo Hu

    Read original paper ↗ ·
  18. Reinforcement Mechanisms in Core@Shell ZnO / PP Composites: Machine Learning‐Driven Filler Optimization and Interfacial Engineering Strategies for Enhanced Mechanical Performance

    Journal of Applied Polymer Science · 2025-08-18

    Zhihui Bao, Dexi Wang, Honglin Li, Honglei Yu, Ying Joey Zhou, Bin Yang, Yunlong Li

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  19. Dimensional Engineering of 1D/2D Synergistic TiO2 Nanostructures for High-Efficiency Photocatalytic CO2 Reduction

    Materials · 2025-09-04

    Xiang Liu, Fujiang Huang, Xiang Shi, Hangmin Xu, Jian Rong Xu, Xingwang Zhu

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  20. Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations

    Materials Horizons · 2025-10-02

    Shi Li, Tianyue Gao, Yupo J. Lin, Christopher George Arges, Rajeev S. Assary

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  21. Bridging mesopores and amines via magnesium coordination for enhanced CO2 capture: Insights from experiments and simulations

    Journal of Colloid and Interface Science · 2025-11-20

    Xiequn Song, Xinxin Pi, Yanhui Li, Chunlei Zhang, Zhiyang Li, Guangshun Chai, Lingtao Ran, Jingwen He, Yan Bing He

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  22. From prediction to understanding: A review of XAI applications and innovations in materials science

    Computational Materials Science · 2026-02-12

    Fiorella Cravero, Ignacio Ponzoni, Mónica F. Díaz, Gustavo E. Vázquez

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  23. An interpretable ensemble machine learning model for predicting carbon dioxide adsorption on magnesium oxide-based sorbents

    Environmental Research · 2026-02-26

    Lin Fan, Yan He, Yunfeng Mo, Yiming Cao

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  24. Data-driven explainable artificial intelligence models for predicting CO2 uptake in metal–organic frameworks

    Environmental Science and Pollution Research · 2026-04-06

    Mohd Azfar Shaida, Laiba Saleem, Syed Ali Waqas Ahmad, Saad Shamim Ansari, Syed Muhammad Ibrahim

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  25. Molecular dynamics insight into Fe-doping ratio effects on interfacial behavior and ion transport in Ni(OH)2 electrodes

    Computational and Theoretical Chemistry · 2026-07-22

    Haibo Yang, Mingyue Li, Zhengyang Huo, Zhezhen Li, Liang Chen, Song Chen, Jianping Zeng, Yong Dai

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  26. Regulating High-Temperature Hydration Sensitivity of Calcium Aluminate Cement through CO2 Curing and MgO Modification

    Journal of Materials in Civil Engineering · 2026-07-23

    Huaqiang Sun, Nanhao Zhao, Yutao Hou, Changfan Cai, Shusen Zhuang

    Read original paper ↗ ·
  27. Rational design, fabrication, performance, and challenges of intermediate temperature CO2 adsorbents: A review

    Fuel · 2026-09-01

    Shuo Wang, Shuzhuang Sun

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  28. Multi-scale modification strategies of MgO-based adsorbents for intermediate-temperature CO2 capture: From structural defects to smart systems

    Sustainable materials and technologies · 2026-09-07

    Xingyue Zhou, Limei Bai, Meijia Wang, Yuxin Ma, Shaoying Li, Liucheng Zhao, Pengtao Wang, Youbang Lai

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  29. Application of Walnut Shell-Based Composite Activated Carbon Adsorbents for the Removal of Phosphate Ions from Secondary Wastewater

    Applied Sciences · 2026-09-30

    Sofia Fykari, Athanasia K. Tolkou

    Read original paper ↗ ·