Biography
Ali Asghar Khakpoor is from Islamic Azad University, Iran
Abstract
Parts manufacturing has some limitations at the nano scale that is practically impossible in many cases. Therefore, scientific interests to smithereens in the natural scale have led to creation of nanostructures field in recent years. The acenes with the chemical formula C4n+2H2n+4 is a family of organic molecules that are highly regarded at the nano scale, but an investigation on their thermodynamic properties require spending a high price especially when the number of loops is higher than six. This paper seeks to provide a model to predict acenes’s thermodynamic properties by applying the topological indices method (TIM). A molecular graph is a simple graph whose vertex is mainly made up of atoms in a molecule and the bonds between atoms are the graph edges. In chemical graphs, hydrogen atoms were removed and excluded. Moreover, the degree of each vertex is a maximum of 4 and all bonds between atoms are considered as single. Topological indices are defined based on graph theory. The second Zagreb index is one of the topological indices.rn rnThe Gibbs energy was calculated using Chem. Office 2015 software and the experimental data of references were compared with those mentioned in valid papers. Prediction of Gibbs Energy has a very high accuracy through the second Zagreb index.
Biography
A A Zlobin is studying at the Novosibirsk State University, Department of Natural Science since 2014. Over the past 5 years, he has published 2 scientific works, participated in 2 international scientific conferences. His main research interests are CVD (chemical vapour deposition) processes and chemistry of gases.\r\n\r\n
Abstract
It is known, that the organic material in sedimentary basins after burial and gradual immersion experiences a series of continuous transformations (from diagenesis to metamorphism). As a result, at different levels of a section gases CO2, CH4, et al., are emitted simultaneously with different intensities. Typically, the gases migrate towards the surface by the system of pore channels and fractures. Comparing the duration of sedimentary basins existence (millions of years) with speed of gas migration, which was experimentally set, we can expect, that there are components formed at different times at any point of the section – syngenetic gases of deposits and gases received from ancient rocks lying below. The task of this study is creating an algorithm of petrochemical and petrophysical calculations for determination of gases concentrations at any given depth of a sedimentary, mainly terrigenous section. First, dynamics of quantitative relations of the unexpended organic material and the formed gases were defined. Second, the parameters determining the speed and concentration of gases during migration in homogeneous or stratified environments were considered. Third, specific object quantification was made. Thus the original amount of the buried organic substance was calculated from the content of sulfur that was associated with sulfides (mainly bio-chemogenic pyrite). Contents of hydrogen and carbon were determined by calculated mass of the primary cellular substance. The results are relevant for solving a number of problems: gas emissions in coalmines, natural and technogenic fluid-disruption in the rocks, global warming.