The Molecular Mechanics Model of Carbon Allotropes

The era of carbon allotropes.

Carbon is the element in the periodic table that provides the basis for life on Earth. It is also important for many technological applications, ranging from drugs to synthetic materials. This role is a consequence of carbon’s ability to bind to itself and to nearly all elements in almost limitless variety. The resulting structural diversity of organic compounds and molecules is accompanied by ...

Novamene: A new class of carbon allotropes

We announce a new class of carbon allotropes. The basis of this new classification resides on the concept of combining hexagonal diamond (sp3 bonded carbon - lonsdaleite) and ring carbon (sp2 bonded carbon - graphene). Since hexagonal diamond acts as an insulator and sp2 bonded rings act as conductors, these predicted materials have potential applications for transistors and other electronic co...

the use of appropriate madm model for ranking the vendors of mci equipments using fuzzy approach

abstract nowadays, the science of decision making has been paid to more attention due to the complexity of the problems of suppliers selection. as known, one of the efficient tools in economic and human resources development is the extension of communication networks in developing countries. so, the proper selection of suppliers of tc equipments is of concern very much. in this study, a ...

Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone

In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basissets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. Weuse chem Office software and hyper chem at the end data will be presented as tables and Figs.Simulation was done in MM+, AMBER and OPLS force fields by Monte Carlo method. Threeimportant energy par...

Compressed carbon nanotubes: A family of new multifunctional carbon allotropes

The exploration of novel functional carbon polymorphs is an enduring topic of scientific investigations. In this paper, we present simulations demonstrating metastable carbon phases as the result of pressure induced carbon nanotube polymerization. The configuration, bonding, electronic, and mechanical characteristics of carbon polymers strongly depend on the imposed hydrostatic/non-hydrostatic ...

NITech - LFG joint workshop on carbon allotropes