Advances in Molecular Simulation and Modeling of Nanomaterials

Dear Colleagues,

The most recent advances in high-performance computing have resulted in impressive progress in the complexity of the physicochemical systems that can be described at atomistic or molecular scales. This means that the boundaries of the time and distance scales that can be dealt with using quantum calculations, classical molecular simulation techniques, or hybrid approaches are being astonishingly enhanced. This opens new perspectives for the description of nanoscale phenomena using a variety of atomistic scale theoretical approaches, yielding rigorous descriptions of the underlying physics and chemistry. These techniques will undoubtedly play a key role in emerging scientific and technological research areas as the smart design of new materials, microfabrication, energy production and storage, pharmaceutical or polymer development, or active matter, just to cite a few representative examples. In this dynamic and fast-moving scenario, contributions that describe molecular modelling descriptions of nanostructured systems are welcome in this Special Issue. One of the crucial objectives is to highlight the most recent modelling advancements at the nanoscale, underlining the contributions that the cross fertilization between these theoretical approaches and current and future experimental work will bring towards a deeper understanding of the science of the nanoworld.

Looking forward to receiving your contributions!

Prof. Dr. Manuel M. Piñeiro
Guest Editor

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• multiscale modelling
• ab initio calculation
• molecular simulation
• quantum simulation
• multiphysics simulation
• interfacial properties
• chemical functionalization
• nanostructured materials