Research Topic

Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments

About this Research Topic

The interaction and dynamics of small molecules enclosed in larger, micro- and mesoscopic structures, is a hot topic of current research, with many potential applications, such as drug delivery, information and communication technologies, but also of interest in fundamental research, for example, in astrophysics. Molecular confinement in single molecular structures may lead to new and unexpected phenomena, which are not easily predicted by classical theories of confinement in bulk materials. Apart from molecular structures, confinement may also be achieved by strong electromagnetic fields, creating optical cavities where molecules may become trapped, which gives rise to exciting possibilities of controlled probing of single molecules. Due to the small (ultrafine) size of these confining structures, they can be treated in principle by modern computational methods with moderate to high accuracy, thus allaying the need for difficult experiments. However, new techniques and methodologies are required for successful treatment of interactions and dynamics in these novel structures, and it is the purpose of this collection to give an overview of the state of the art in this field. 

The goal of this thematic collection is to present an overview of current computational methods and their applications to treat interaction and dynamics of molecular systems in confining environments, which may consist of enclosing molecular cages, surfaces, interfaces as well as of strong electromagnetic static or optical fields. Challenges are, for example, to develop reliable methods to account for short-range induction and dispersion forces, to be applied in developing accurate force fields, needed for the efficient treatment of molecular dynamics simulations in confined situations. 

Two approaches are currently pursued for the reliable treatment of interaction potentials in confined systems, ab-initio many-body perturbation theories such as symmetry-adapted perturbation theory (SAPT), and modern density functional approaches including dispersion. However, both require extensions for confined systems. Recent progress in the accurate description of the molecular dynamics in confined environments, using multi-scale modelling, such as quantum/classical approaches will also be covered.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Novel techniques for ab-initio force field development, including machine learning techniques.
• Design and development of multi-scale molecular simulation techniques
• Studies of interactions and dynamics in excited electronic states, including non-adiabatic effects and photochemical reactions
• Novel methods to treat confinement by electromagnetic fields, interactions and dynamics of optical cavities
• PES scanning techniques and accurate description of the vibrational motions in ground and excited vibronic states beyond the harmonic approximation
• Molecular dynamics simulations using multi-scale modelling, including treatment of excited states, non-adiabatical and quantum nuclear effects, photochemical reactions
• Applications of the above techniques, such as to metal organic framework composites, biomolecules in confined environments, and comparison with experiment


Keywords: molecular confinement, nuclear motion, force field development, multi-scale molecular dynamics, computational methods


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.

The interaction and dynamics of small molecules enclosed in larger, micro- and mesoscopic structures, is a hot topic of current research, with many potential applications, such as drug delivery, information and communication technologies, but also of interest in fundamental research, for example, in astrophysics. Molecular confinement in single molecular structures may lead to new and unexpected phenomena, which are not easily predicted by classical theories of confinement in bulk materials. Apart from molecular structures, confinement may also be achieved by strong electromagnetic fields, creating optical cavities where molecules may become trapped, which gives rise to exciting possibilities of controlled probing of single molecules. Due to the small (ultrafine) size of these confining structures, they can be treated in principle by modern computational methods with moderate to high accuracy, thus allaying the need for difficult experiments. However, new techniques and methodologies are required for successful treatment of interactions and dynamics in these novel structures, and it is the purpose of this collection to give an overview of the state of the art in this field. 

The goal of this thematic collection is to present an overview of current computational methods and their applications to treat interaction and dynamics of molecular systems in confining environments, which may consist of enclosing molecular cages, surfaces, interfaces as well as of strong electromagnetic static or optical fields. Challenges are, for example, to develop reliable methods to account for short-range induction and dispersion forces, to be applied in developing accurate force fields, needed for the efficient treatment of molecular dynamics simulations in confined situations. 

Two approaches are currently pursued for the reliable treatment of interaction potentials in confined systems, ab-initio many-body perturbation theories such as symmetry-adapted perturbation theory (SAPT), and modern density functional approaches including dispersion. However, both require extensions for confined systems. Recent progress in the accurate description of the molecular dynamics in confined environments, using multi-scale modelling, such as quantum/classical approaches will also be covered.

We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Novel techniques for ab-initio force field development, including machine learning techniques.
• Design and development of multi-scale molecular simulation techniques
• Studies of interactions and dynamics in excited electronic states, including non-adiabatic effects and photochemical reactions
• Novel methods to treat confinement by electromagnetic fields, interactions and dynamics of optical cavities
• PES scanning techniques and accurate description of the vibrational motions in ground and excited vibronic states beyond the harmonic approximation
• Molecular dynamics simulations using multi-scale modelling, including treatment of excited states, non-adiabatical and quantum nuclear effects, photochemical reactions
• Applications of the above techniques, such as to metal organic framework composites, biomolecules in confined environments, and comparison with experiment


Keywords: molecular confinement, nuclear motion, force field development, multi-scale molecular dynamics, computational methods


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

26 July 2021 Abstract
25 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

26 July 2021 Abstract
25 October 2021 Manuscript

Participating Journals

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

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