Molecular Dynamics in Materials Science: Methods, Simulations and Applications

Dear Colleagues,

MD modelling has become a valuable complementary tool to experimental techniques in the study of complex materials. MD simulations can now access unprecedented temporal and spatial scales, with fully atomistic simulations reaching microseconds in length on systems composed of hundreds of thousands of atoms. The refinement of force-field parameters has considerably increased the accuracy of MD simulations. Importantly, it is becoming increasingly common to carry out MD modelling studies of molecular systems prior to actual experiments and even synthesis. The accuracy of MD in conjunction with novel data processing algorithms allows the 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, the accessibility of MD software, the parallelisation of codes, and emerging AI algorithms, the impact of MD modelling on materials science is anticipated to grow even stronger in the near future.

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

Potential applications include, but are not limited to, the following:

• Liquid crystals;
• Lyotropic and chromonic systems;
• Lipid-based 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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