Research Topic

Monte Carlo Simulation of Soft Matter Systems

About this Research Topic

Since 1953 when it was first introduced by Metropolis et al., the Monte Carlo method has developed to a powerful tool for addressing a variety of problems in a wide range of scientific, engineering and technological fields in Soft Matter. For example, it has been used widely to equilibrate the dense phases of polymer systems through the design and implementation of ingenious (and in most cases, unphysical) moves and obtain reliable predictions of their thermodynamic, structural and conformational properties; to use these moves to study self-assembly and chain self-organization in many Soft Matter systems; to study the phase equilibria of complex systems in the context of the grand canonical ensemble; and to address a variety of complex physico-chemical processes using the so called kinetic Monte Carlo method.

Recognizing the importance of the method overs the years in understanding the properties of several systems in Soft Matter, this Research Topic welcomes contributions addressing several recent developments and applications of the method, such as new moves for the efficient thermal relaxation and simulation of complex macromolecular systems, new strategies to sample points in phase space for systems beyond equilibrium, novel extensions to predict complex phase diagrams and free energies of complex soft matter physics systems, hybrid Monte Carlo/MD methods, methods to test statistico-mechanical theories, and new approaches in the context of transition state theory to address infrequent (rare) events.

The above list is only indicative and by no means exhaustive; any original theoretical or simulation work, or review article either on the Metropolis Monte Carlo method or on the kinetic Monte Carlo technique for simulating and understanding the rich variety of properties (thermodynamic, conformational, structural, morphological) exhibited by Soft Matter systems is welcome.

We hope our contributions to highlight recent progresses of the Monte Carlo method in reliably addressing these properties and their dependence on chemical constitution, composition and operating conditions, to present new research directions where the application of the method seems very promising (e.g., in conjunction with other methods, or for new materials such as semiconducting polymers, nanocomposites, micellar solutions, etc., or for new problems such as the phase behavior of systems exhibiting self-assembly at the nanoscale, sampling of states under nonequilibrium equilibrium), and to serve the purpose of informing scientists and researchers of these progresses and of the new promising directions that are opening up in other areas than theirs.


Keywords: Monte Carlo, Soft Matter Physics, Modelling, Simulations, Self-Assembly, Nanoscale


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.

Since 1953 when it was first introduced by Metropolis et al., the Monte Carlo method has developed to a powerful tool for addressing a variety of problems in a wide range of scientific, engineering and technological fields in Soft Matter. For example, it has been used widely to equilibrate the dense phases of polymer systems through the design and implementation of ingenious (and in most cases, unphysical) moves and obtain reliable predictions of their thermodynamic, structural and conformational properties; to use these moves to study self-assembly and chain self-organization in many Soft Matter systems; to study the phase equilibria of complex systems in the context of the grand canonical ensemble; and to address a variety of complex physico-chemical processes using the so called kinetic Monte Carlo method.

Recognizing the importance of the method overs the years in understanding the properties of several systems in Soft Matter, this Research Topic welcomes contributions addressing several recent developments and applications of the method, such as new moves for the efficient thermal relaxation and simulation of complex macromolecular systems, new strategies to sample points in phase space for systems beyond equilibrium, novel extensions to predict complex phase diagrams and free energies of complex soft matter physics systems, hybrid Monte Carlo/MD methods, methods to test statistico-mechanical theories, and new approaches in the context of transition state theory to address infrequent (rare) events.

The above list is only indicative and by no means exhaustive; any original theoretical or simulation work, or review article either on the Metropolis Monte Carlo method or on the kinetic Monte Carlo technique for simulating and understanding the rich variety of properties (thermodynamic, conformational, structural, morphological) exhibited by Soft Matter systems is welcome.

We hope our contributions to highlight recent progresses of the Monte Carlo method in reliably addressing these properties and their dependence on chemical constitution, composition and operating conditions, to present new research directions where the application of the method seems very promising (e.g., in conjunction with other methods, or for new materials such as semiconducting polymers, nanocomposites, micellar solutions, etc., or for new problems such as the phase behavior of systems exhibiting self-assembly at the nanoscale, sampling of states under nonequilibrium equilibrium), and to serve the purpose of informing scientists and researchers of these progresses and of the new promising directions that are opening up in other areas than theirs.


Keywords: Monte Carlo, Soft Matter Physics, Modelling, Simulations, Self-Assembly, Nanoscale


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

25 September 2020 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

25 September 2020 Manuscript

Participating Journals

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

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