Manuscript Topics

Nanostructured materials are gaining an ongoing demand because of their exceptional chemical and physical properties. Recent advances and successes in the fabrication of large-scale two-dimensional materials with exceptional properties such as graphene, hexagonal boron-nitride, molybdenum disulfide, tungsten sulfide and most recently borophene sheets have attracted tremendous attention. This new class of materials can be used in various form from single-layers, multi-layers, heterostructures and bulk nanocomposites. For example, chemical, electrical, thermal and mechanical properties of conventional materials such as metals or polymers could be tuned by incorporation of nanostructured fillers. Remarkable properties of these nanostructured materials propose them as unique candidates for building blocks in routine and high-tech applications ranging from post-silicon nanoelectronics to aerospace structures.

Worthy to note that the performance of nanostructured materials correlate with numerous parameters that need to be studied to reach the optimum and desired properties. Since the experimental studies at nanoscale are complicated, expensive and time consuming as well, computer simulations are currently widely considered as the most promising approach to obtain optimal conditions in order to minimize the needs for experimental activities. Now-a-days, advances in the computational processor units enable the researchers to study a wide range of problems using the computer simulations from atomic-orbital to passenger-airplanes.

We accordingly ask for high quality and original research articles focused on the modeling of nanostructured materials. The potential topics include, but are not limited to:
•   First-principles density functional theory calculations
• Ab-initio molecular dynamics simulations
• Classical molecular dynamics simulations
• Monte Carlo modeling
• Computer reconstruction of nanostructured materials
• Statistical methods for the evaluation of nanostructured materials properties
• Modeling of rechargeable batteries such as Li-ion batteries
• Nanomaterials for energy application
• Multiscale modeling of solar-cells and fuel-cells
• Multiscale modeling of nanocomposite materials
• Finite element and continuum modeling of nanostructured materials
• Micromechanical theories
• First-principles methods for the modeling of heat conductions at nanoscale
• Surface chemistry at atomic scale
• Charge transport in 2D materials and heterostructures

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