The ability to design nano-structured materials presents significant future scientific and technological opportunities. To realize this potential realistic quantum mechanical simulations of real nanomaterials are required. These usually involve large problem sizes in the range of thousands to millions of atoms. Interestingly, recent advances in the locally self-consistent multiple scattering (L...

Fine-tuning of particle size and morphology has been shown to result in differential material performance in the area of secondary lithium-ion batteries. For instance, reduction of particle size to the nanoregime typically leads to better transport of electrochemically active species by increasing the amount of reaction sites as a result of higher electrode surface area. The spinel-phase oxide ...

Molecular combinatory computing makes use of a small set of chemical reactions that together have the ability to implement arbitrary computations. Therefore it provides a means of “programming” the synthesis of nanostructures and of controlling their behavior by programmatic means. We illustrate the approach by several simulated nano-assembly applications, and discuss a possible molecular imple...

Nano-structuring of the surface caused by adsorption of molecules or atoms and by the reaction of surface atoms with adsorbed species are reviewed from a chemistry viewpoint. Self-assembly of adsorbed species is markedly influenced by weak mutual interactions and the local strain of the surface induced by the adsorption. Nano-structuring taking place on the surface is well explained by the noti...

An efficient and green protocol for the synthesis of pyrazoles derivatives by one-pot reaction of different 1,3-dicarbonyl compounds with hydrazines/hydrazides has been developed using nano-sulfated zirconia, nano-structured ZnO, nano-g-alumina and nano-ZSM-5 zeolites, as the catalyst. The optical properties of the nano-structured catalysts and organic molecules were studied. The advantages of ...

Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Most simulations to-date, however, are still performed with quasi-2D geometries or rather simplistic 3D setups. Although controlled studies on such well-d...

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Nano structured materials have wide range of applications due to their interesting size-dependent chemical and physical properties compared to particles of size in the range of micrometer. Copper oxide nano materials are of interest on account of their potential uses in many technological fields. In this study  CuO nanoparticles were synthesized via simple sol gel method using basic CuSO4<...

Summary The potential environmental and health impacts of nano-technologies triggered a recent surge of life cycle assessment (LCA) studies on nano-technologies. Focusing on the energy use and greenhouse gas emissions impacts, we reviewed 22 LCA-based studies on nano-materials, coatings, photovoltaic devices, and fabrication technologies that were published until 2011. The rev...

Nano structured materials have wide range of applications due to their interesting size-dependent chemical and physical properties compared to particles of size in the range of micrometer. Copper oxide nano materials are of interest on account of their potential uses in many technological fields. In this study  CuO nanoparticles were synthesized via simple sol gel method using basic CuSO4<...