Research Topic

Modelling of Adsorption Processes: From Atomistic Simulations, Machine Learning, Isotherms Modeling, to Empirical Macroscopic Models

About this Research Topic

Adsorption is an interface phenomenon where a fluid (gas or liquid) containing the target compound(s) interacts with a solid surface for mass transfer. This separation relies on physical and/or chemical interactions between the adsorbate(s) (i.e., compound(s) of interest) and the adsorbent (porous solid like activated carbons, zeolites and Metal-Organic Frameworks). This mass transfer process has been utilized as an effective method to separate a diversity of inorganic and organic substances from both gases and liquids. It has relevant industrial applications including environmental protection, medicine and energy. Adsorption modelling is paramount for its understanding, characterization, designing and implementation. This modelling can be performed at different levels from micro to macro scales using a variety of approaches and theories. At the atomic level, adsorption modelling is useful to characterize and understand the physicochemical parameters (e.g., steric and energetic) involved in adsorption mechanisms. For instance, theoretical calculations based on computational chemistry can support the computed-aided preparation of novel adsorbents for specific applications thus reducing the experimental costs and time required in the preparation, characterization and evaluation of adsorption processes. Also, the uses of computational chemistry tools such as Density Functional Theory (DFT), Grand Canonical Monte Carlo (GCMC) simulations and Molecular Dynamics for an in-depth understanding of guest adsorption mechanism and guest-induced dynamics of the adsorbents are becoming very significant for a new generation of adsorbents such as Metal-Organic Frameworks (MOFs). New advancements in machine learning, neural networks and artificial intelligence, in general, can help to improve such simulations or to bridge the gap between different scales. At the lab scale, the modelling of adsorption isotherms through various methods ranging from Langmuir to more recent statistical physics approaches provides useful information on the energetics and steric effects of adsorption at various coverages. At the macroscale level, the calculation of kinetic, mass transfer and thermodynamic parameters is required for scale-up and equipment design in industrial applications.

Overall, the adsorption simulation can be performed via the use of theoretical, semi-empirical and empirical models. These models offer different advantages and limitations for the simulation of adsorption, thus promoting the development and application of new approaches. Recently, significant progress has been made in the development and application of alternative models for adsorption research. Therefore, the aim of this special issue is to expand and cover the recent advances in adsorption modelling for different applications.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Development and application of advanced empirical, semi-empirical and theoretical models for adsorption simulation and calculation of process parameters in both batch and dynamic conditions.
• Studies on the analysis and comparison of models to calculate and estimate parameters of relevant adsorption processes especially for multicomponent systems.
• Theoretical models to characterize and understand the adsorption mechanisms of relevant compounds (i.e., adsorbates) implied on environmental, energy and other industry-relevant applications.
• Theoretical modelling to develop and characterize new adsorbents tailored for various applications.


Keywords: Adsorption, Isotherms, Statistical physics, Artificial Intelligence, Computational Chemistry, Density Functional Theory, Molecular Dynamics


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Adsorption is an interface phenomenon where a fluid (gas or liquid) containing the target compound(s) interacts with a solid surface for mass transfer. This separation relies on physical and/or chemical interactions between the adsorbate(s) (i.e., compound(s) of interest) and the adsorbent (porous solid like activated carbons, zeolites and Metal-Organic Frameworks). This mass transfer process has been utilized as an effective method to separate a diversity of inorganic and organic substances from both gases and liquids. It has relevant industrial applications including environmental protection, medicine and energy. Adsorption modelling is paramount for its understanding, characterization, designing and implementation. This modelling can be performed at different levels from micro to macro scales using a variety of approaches and theories. At the atomic level, adsorption modelling is useful to characterize and understand the physicochemical parameters (e.g., steric and energetic) involved in adsorption mechanisms. For instance, theoretical calculations based on computational chemistry can support the computed-aided preparation of novel adsorbents for specific applications thus reducing the experimental costs and time required in the preparation, characterization and evaluation of adsorption processes. Also, the uses of computational chemistry tools such as Density Functional Theory (DFT), Grand Canonical Monte Carlo (GCMC) simulations and Molecular Dynamics for an in-depth understanding of guest adsorption mechanism and guest-induced dynamics of the adsorbents are becoming very significant for a new generation of adsorbents such as Metal-Organic Frameworks (MOFs). New advancements in machine learning, neural networks and artificial intelligence, in general, can help to improve such simulations or to bridge the gap between different scales. At the lab scale, the modelling of adsorption isotherms through various methods ranging from Langmuir to more recent statistical physics approaches provides useful information on the energetics and steric effects of adsorption at various coverages. At the macroscale level, the calculation of kinetic, mass transfer and thermodynamic parameters is required for scale-up and equipment design in industrial applications.

Overall, the adsorption simulation can be performed via the use of theoretical, semi-empirical and empirical models. These models offer different advantages and limitations for the simulation of adsorption, thus promoting the development and application of new approaches. Recently, significant progress has been made in the development and application of alternative models for adsorption research. Therefore, the aim of this special issue is to expand and cover the recent advances in adsorption modelling for different applications.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Development and application of advanced empirical, semi-empirical and theoretical models for adsorption simulation and calculation of process parameters in both batch and dynamic conditions.
• Studies on the analysis and comparison of models to calculate and estimate parameters of relevant adsorption processes especially for multicomponent systems.
• Theoretical models to characterize and understand the adsorption mechanisms of relevant compounds (i.e., adsorbates) implied on environmental, energy and other industry-relevant applications.
• Theoretical modelling to develop and characterize new adsorbents tailored for various applications.


Keywords: Adsorption, Isotherms, Statistical physics, Artificial Intelligence, Computational Chemistry, Density Functional Theory, Molecular Dynamics


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

30 June 2021 Abstract
30 October 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

30 June 2021 Abstract
30 October 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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