Models and Methods for Molecular Dynamics Simulations and Their Applications

Dear Colleagues,

In the past decade, the impact of molecular dynamics (MD) simulations on different branches of Science has seen a dramatic increase. MD simulations can now access unprecedented temporal and spatial scales with fully atomistic MD simulations reaching microseconds in length on systems composed of hundreds of thousands of atoms. The refinement of force field parameters using advanced quantum mechanical methods has increased considerably the accuracy of MD simulations. As a result, molecular modelling has become a highly complementary tool to experimental techniques in the study of complex materials (e.g., liquid crystals, smart polymers, surfactants, nanomaterials, membranes, solids) and complex molecular phenomena (e.g., self-assembly, phase transitions, interfacial phenomena, molecular transport). Importantly, it is becoming more and more common to carry out MD modelling studies of molecular systems (so-called ‘modelling experiments’) prior to actual experiments and even synthesis. The accuracy of MD in conjunction with developed data processing algorithms allow reliable prediction of physical, chemical, and spectroscopic properties of materials, thus not only assisting in the interpretation of experimental data but also influencing experimental design and strategies for developing new materials with desired functionalities. With further advances in computer power, accessibility of MD software, parallelisation of codes, and emerging AI algorithms, the impact of MD modelling on research in general and Materials Science in particular is anticipated to grow profoundly in the near future.

This Special Issue aims to highlight recent achievements in the development of MD simulation methods and models and their applications to various systems and phenomena of Materials Science. It is my pleasure to invite you to submit your work in the form of either preliminary communications, original research articles or reviews.

Potential areas and applications include but are not limited to the following:

Areas:

• Fully atomistic and united-atom MD models
• Coarse-grained MD models
• Development of force field parameters
• Enhanced sampling techniques in MD
• Hybrid MD methods
• Properties prediction from MD

Applications to:

• Liquid crystals
• Lyotropic and chromonic systems
• Polymer systems
• Nanomaterials
• Solids
• Thin films
• Metal organic frameworks
• Bio-inspired materials

Dr. Vasily Oganesyan
Guest Editor

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• Computer modelling
• Molecular dynamics
• Molecular structure
• MD simulations
• MD models
• Force fields
• Modelling of soft matter
• Modelling of solids
• Modelling of nanomaterials