Quantification of the bond-angle dispersion by Raman spectroscopy and the strain energy of amorphous silicon

A thorough critical analysis of the theoretical relationships between the bond-angle dispersion in a-Si, Δθ, and the width of the transverse optical Raman peak, Γ, is presented. It is shown that the discrepancies between them are drastically reduced when unified definitions for Δθ and Γ are used. This reduced dispersion in the predicted values of Δθ together with the broad agreement with the scarce direct determinations of Δθ is then used to analyze the strain energy in partially relaxed pure a-Si. It is concluded that defect annihilation does not contribute appreciably to the reduction of the a-Si energy during structural relaxation. In contrast, it can account for half of the crystallization energy, which can be as low as 7 kJ/mol in defect-free a-Si

Negative Fukui functions: new insights based on electronegativity equalization

The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were found

Anisotropic dispersion, space competition, and the slowdown of the Neolithic transition

The front speed of the Neolithic (farmer) spread in Europe decreased as it reached Northern latitudes, where the Mesolithic (huntergatherer) population density was higher. Here, we describe a reaction diffusion model with (i) an anisotropic dispersion kernel depending on the Mesolithic population density gradient and (ii) a modified population growth equation. Both effects are related to the space available for the Neolithic population. The model is able to explain the slowdown of the Neolithic front as observed from archaeological data

Estudio del impacto ambiental del uso del bagazo como fuente de energía en centrales azucareros en Cuba. Estudio de caso "Melanio Hernández"

This work was carried out to study the environmental impacts produced by power generation from biomass (bagasse) in sugar mills in Cuba. For this purpose, with the collaboration of the Center for Energy and Industrial Processes (CEEPI), the University Center of Sancti Spiritus and using different research methods and techniques, conducted an environmental survey of the area. Gaseous emissions were characterized and the suspended solid particles, allowing knowing that these concentrations do not exceed the maximum emission limit set by the cubana Standard. In addition, the dispersion model applied DISPER allowed us to obtain information in crisis conditions of air emissions from sugar mill and distillery associated and concluded that emissions from the distillery are the pollutants that contribute more the atmosphere. The correlating emissions with respiratory diseases, (acute respiratory infections or subacute (IRA) and ASMA), concurrent Asthma Crisis (CAB) is the most affected. The calculated costs associated in these diseases, amounting to $ 119 599.23 per year. In order to minimize the negative alternatives are proposed to be implemented in industry and community.