Simulation and Modeling of Nanomaterials

Dear Colleagues,

Fast progress in nanoscience is closely related to the development and application of computer methods in this field. The development of modern computer modeling and contemporary computational methods of simulation and structure and property calculations of nanomaterials leads to the inevitable development and rise of the works on computer simulation and modeling in investigations of many various types of new nanomaterials, which allows reducing the cost for their design and significantly increasing the efficiency of the creation of such new and very necessary nanomaterials, which is extremely important. At present, computational modeling and simulation have become the main leading approach when creating new materials with predefined properties. This approach allows us to select the optimal parameters for the nanomaterials themselves (and predict their physical properties, characteristics, and behavior under the different conditions) and determine the parameters for the technologies for their practical manufacture.

This new Special Issue focuses on computational detailed studies (simulation, modeling, and calculations) of the structures, main properties, and peculiarities of the various nanomaterials (nanocrystals, nanoparticles, nanolayers, nanofibers, nanotubes, etc.) based on various elements, including organic and biological components, such as amino acids and peptides, etc. For many practical applications in nanoelectronics, etc., such materials as ferroelectrics and ferromagnetics, having switching parameters (polarization, magnetization), are highly requested, and simulation of dynamics and kinetics of their switching are a very important task. Another important task for these studies is also computer modeling, as well as research on the composites of these nanostructures with polymeric ferroelectrics and various graphene-like 2-dimensional structures and their properties.

For this Special Issue, we seek computer modeling, molecular modeling, and numerical studies of nanomaterials carried out through various contemporary methods using molecular mechanics (MM), quantum chemical calculations (QM), including semi-empirical approaches, density functional theory (DFT), and molecular dynamics (MD), using multiprocessor clusters (with high-level software, such as VASP).

Dr. Vladimir S. Bystrov
Guest Editor

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