Nanoscience and nanotechnology emerged in the last decades at the forefront of a wide array of research fields, due to the highly challenging and surprising properties of nanomaterials and nanosystems. These properties allow nanomaterials in different forms (0D, 1D, 2D, 3D) and phases or nanosystems to be utilised in a wealth of applications, ranging from biomedical to industrial engineering. Moreover, these materials often become themselves an interdisciplinary bridge between different scientific and technological domains. When accounting for the effects of various phenomena occurring at the nanoscale, models and simulations together tend to reveal unsolved issues while enabling formidable advances that push forward the rich spectrum of technologies based on nanostructured materials. Moreover, it is clear that, for such materials, theoretical formulations and numerical solvers, dealing with mesoscopic or macroscopic descriptions, are necessary tools to enhance experiments and practical investigations. This Special Issue aims to gather the rich variety of recent research breakthroughs in the perspective described above, and it aims to cover recent advances in the study of phenomena, the manipulation of materials at different scales, the design and characterization of nanoapplications, all enabled by computational modeling and simulation of nanomaterials.
Keywords: physical nanomaterial models for experimental design and characterization; mesoscopic/macroscopic formulations; multi-scale computational approaches; coupled, multi-physics problems; carbon nanotube nanocomposites.