In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...

Introduction A Chemical reaction is a process that results in the conversion of chemical substances. The substance or substances initially involved in a chemical reaction are called reactants. These reactants are characterized by a chemical change and they yield one or more products. These products are generally different from the original reactants. Chemical reactions may be of different natur...

Plasmon-driven sequential chemical reactions were successfully realized in an aqueous environment. In an electrochemical environment, sequential chemical reactions were driven by an applied potential and laser irradiation. Furthermore, the rate of the chemical reaction was controlled via pH, which provides indirect evidence that the hot electrons generated from plasmon decay play an important r...

The first step to predict the outcome of a chemical reaction is to classify existing chemical reactions, on the basis of which possible outcome of unknown reaction can be predicted. There are two approaches for classification of chemical reactions: Model-Driven and Data-Driven. In model-driven approach, chemical structures are usually stored in a computer as molecular graphs. Such graphs can al...

Le Chatelier's principle is used as a very simple way to predict the effect of a change in conditions on a chemical equilibrium. . However, several studies have reported the violation of this principle, still there is no reported simple mathematical equation to express the exact condition of violation in the gas phase reactions. In this article, we derived a simple equation for the violation of...

With new laser techniques and with gas phase and molecular beam experiments, it is now possible to determine the ultrafast motion in isolated chemical reactions-chemistry on the I 0 l 3 -second time scale. A decade ago this magazine devoted a special issue to laser chemistry (see PHYSICS TODAY, November 1980). One of the articles emphasized the importance of time scales in chemical reactions an...

The role of chemical reactions in the selection of patterns in phase-separating mixtures is presented. Linearized theory and computer simulation show that the initial long-wavelength instability characteristic of spinodal decomposition is suppressed by chemical reactions, which restrict domain growth to intermediate length scales even in the late stages of phase separation. Our findings suggest...

The concept of weak algebraic hyperstructures or Hv-structures constitutes a generalization of the well-known algebraic hyperstructures (semihypergroup, hypergroup and so on). The overall aim of this paper is to present an introduction to some of the results, methods and ideas about chemical examples of weak algebraic hyperstructures. In this paper after an introduction of basic definitions and...

We present a general mathematical framework for constructing deterministic models of simple chemical reactions. In such a model, an underlying dynamical system drives a process in which a particle undergoes a reaction (changes color) when it enters a certain subset (the catalytic site) of the phase space and (possibly) some other conditions are satisfied. The framework we suggest allows us to d...

MOTIVATION The existing molecular biology databases focus on the sequence and structural aspects of biological macromolecules, i.e. DNAs, RNAs and proteins. However, in order to understand the functional aspects, it is essential to computerize the interaction of these molecules. Furthermore, living cells contain additional molecules, such as metabolic compounds and metal ions, that may also be ...