952 resultados para Hulthen potentials
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Resumen: La ciencia es un complejo fenómeno social que abarca no solo factores materiales sino también espirituales. Es una actividad cognoscitiva del hombre que valora objetivamente tanto la naturaleza como la sociedad, en donde las abstracciones se vinculan con la práctica. Pero ¿el saber científico es un medio o un fin en sí mismo? Si fuera un fin, solo nos interesaría saber el cómo investigar. Pero entendida la ciencia como un medio, la pregunta entonces es ¿para qué investigar y generar saberes científicos? y también ¿para quién investigar? Sin duda la razón de la investigación científica es el hombre y su objetivo debería ser el desarrollo, entendiendo éste como la posibilidad de que todas las potencialidades del hombre puedan expresarse. La ciencia es un medio para alcanzar el desarrollo y el bienestar social, poniendo al hombre en el centro de la escena. El boom científico-tecnológico aumentó la media de años de vida, modificó el perfil epidemiológico y también, en algunos casos, la calidad de vida del hombre, se abrieron nuevas esperanzas pero también nuevos desafíos, paradojas y contradicciones que intentaremos desarrollar en este artículo.
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The chemisorption of CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface.
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We investigate the size effect on melting of metal nanoclusters by molecular dynamics simulation and thermo dynamic theory based on Kofman's melt model. By the minimization of the free energy of metal nanoclusters with respect to the thickness of the surface liquid layer, it has been found that the nanoclusters of the same metal have the same premelting temperature T-pre = T-0 - T-0(gamma(su) - gamma(lv) - gamma(sl))/(rhoLxi) (T-0 is the melting point of bulk metal, gamma(sv) the solid-vapour interfacial free energy, gamma(sl) the liquid-vapour interfacial free energy, gamma(sl),l the solid-liquid interfacial free energy, p the density of metal, L the latent heat of bulk metal, and xi the characteristic length of surface-interface interaction) to be independent of the size of nanoclusters, so that the characteristic length of a metal can be obtained easily by T-pre, which can be obtained by experiments or molecular dynamics (MD) simulations. The premelting temperature T-pre of Cu is obtained by AID simulations, then xi is obtained. The melting point T-cm is further predicted by free energy analysis and is in good agreement with the result of our MD simulations. We also predict the maximum premelting-liquid width of Cu nanoclusters with various sizes and the critical size, below which there is no premelting.
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The use of sustainability indicators for evaluating sanitation systems is applied to the Erdos Eco- Town Project (EETP) in China for illustration. The EETP is the largest urban settlement in the world employing ecological sanitation, which incorporates separation of waste streams, dry toilets, and resource recovery. The EETP’s dry sanitation system is compared against the Dongsheng District’s conventional sewer and centralised STP. The two systems are compared based on technological, environmental, economic, and societal indicators. Overall, the two systems perform reasonably well from a technological perspective. The conventional system performs significantly better than the dry system with regards to land and energy requirements, and global warming potential; it also performs better based on freshwater aquatic and terrestrial ecotoxicity potentials, but by a smaller margin. The dry system has superior environmental performance based on water consumption, eutrophication potential, and nutrient and organic matter recovery. The dry system is a more costly system as it requires greater infrastructure and higher operational costs, and does not benefit from economies of scale. The waterborne system performs better based on the societal indicators largely because it is a well-established system.
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Material potential energy is well approximated by '' pair-functional '' potentials. During calculating potential energy, the orientational and volumetric components have been derived from pair potentials and embedding energy, respectively. Slip results in plastic deformation, and slip component has been proposed accordingly. Material is treated as a component assembly, and its elastic, plastic and damage properties are reflected by different components respectively. Material constitutive relations are formed by means of assembling these three kinds of components. Anisotropy has been incorporated intrinsically via the concept of component. Theoretical and numerical results indicate that this method has the capacity of reproducing some results satisfactorily, with the advantages of physical explicitness, etc. (c) 2007 Elsevier Ltd. All rights reserved.
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The effects of thermal activation on the dislocation emission from an atomistic crack tip are discussed, Molecular dynamics simulations at different constant temperatures are carried out to investigate the thermal effects. The simulated results show that the processes of the partial dislocation generation and emission are temperature dependent. As the temperature increases, the incipient duration of the partial dislocation nucleation becomes longer, the critical stress intensity factor for partial dislocation emission is reduced and, at the same loading level, more dislocations are emitted. The dislocation velocity moving away from the crack tip and the separations of partial dislocations are apparently not temperature dependent. The simulated results also show that, as the temperature increases, the stress distribution along the crack increases slightly. Therefore stress softening at the crack tip induced by thermal activation does not exist in the present simulation. A simple model is proposed to evaluate the relation of the critical stress intensity factor versus temperature. The obtained relation is in good agreement with our molecular dynamics results.
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*Table of Contents* Research & farming techniques Nursery rearing of Puntius goniotus: A preliminary trial K.N. Mohnta, J.K. Jena & S.N. Mohanty Artemia enrichment and biomass production for larval finfish and shellfish culture A.S. Ninawe Vembanad Lake: A potential spawner bank of the giant freshwater prawn Macrobrachium rosenbergii on the southwest coast of India Paramaraj Balamurugan, Pitchaimuthu Mariappan & Chellam Balasundaram Seed production of mud crab Scylla serrata at the Rajiv Gandhi Center for Aquaculture, Tamil Nadu, India Mohamed Shaji, Emilia T. Quinitio, Thampi Samraj, S. Kandan, K. Ganesh, Dinesh Kumar, S. Arulraj, S. Pandiarajan, Shajina Ismail and K. Dhandapan. Sustainable aquaculture Fish wastes in urban and suburban markets of Kolkata: Problems and potentials Kausik Mondal, Anilava Kaviraj & P.K. Mukhopadhyay People in aquaculture Peter Edwards writes on rural aquaculture: Farming carps in leased ponds by groups of poor women in Chandpur, Bangladesh Aquatic animal health Lymphocystis disease and diagnostic methods in China Jing Xing, Xiuzhen Sheng & Wenbin Zhan Asia-Pacific Marine Finfish Aquaculture Network Mesocosm technology advances grouper culture in northern Australia Elizabeth Cox, Peter Fry & Anjanette Johnston
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A new method is presented here to analyse the Peierls-Nabarro model of an edge dislocation in a rectangular plate. The analysis is based on the superposition scheme and series expansions of complex potentials. The stress field and dislocation density field on the slip plane can be expressed as the first and the second Chebyshev polynomial series respectively. Two sets of governing equations are obtained on the slip plane and outer boundary of the rectangular plate respectively. Three numerical methods are used to solve the governing equations.
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Damage-induced anisotropy of quasi-brittle materials is investigated using component assembling model in this study. Damage-induced anisotropy is one significant character of quasi-brittle materials coupled with nonlinearity and strain softening. Formulation of such complicated phenomena is a difficult problem till now. The present model is based on the component assembling concept, where constitutive equations of materials are formed by means of assembling two kinds of components' response functions. These two kinds of components, orientational and volumetric ones, are abstracted based on pair-functional potentials and the Cauchy - Born rule. Moreover, macroscopic damage of quasi-brittle materials can be reflected by stiffness changing of orientational components, which represent grouped atomic bonds along discrete directions. Simultaneously, anisotropic characters are captured by the naturally directional property of the orientational component. Initial damage surface in the axial-shear stress space is calculated and analyzed. Furthermore, the anisotropic quasi-brittle damage behaviors of concrete under uniaxial, proportional, and nonproportional combined loading are analyzed to elucidate the utility and limitations of the present damage model. The numerical results show good agreement with the experimental data and predicted results of the classical anisotropic damage models.
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For better understanding the mechanism of the occurrence of pipeline span for a pipeline with initial embedment, physical and numerical methods are adopted in this study. Experimental observations show that there often exist three characteristic phases in the process of the partially embedded pipeline being suspended: (a) local scour around pipe; (b) onset of soil erosion beneath pipe; and (c) complete suspension of pipe. The effects of local scour on the onset of soil erosion beneath the pipe are much less than those of soil seepage failure induced by the pressure drop. Based on the above observations and analyses, the mechanism of the occurrence of pipeline spanning is analyzed numerically in view of soil seepage failure. In the numerical analyses, the current-induced pressure along the soil surface in the vicinity of the pipe (i.e. the pressure drop) is firstly obtained by solving the N-S equations, thereafter the seepage flow in the soil is calculated with the obtained pressure drop as the boundary conditions along the soil surface. Numerical results indicate that the seepage failure (or piping) may occur at the exit of the seepage path when the pressure gradient gets larger than the critical value. The numerical treatment provides a practical tool for evaluating the potentials for the occurrence of pipe span due to the soil seepage failure.
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Fundamentally, action potentials in the squid axon are consequence of the entrance of sodium ions during the depolarization of the rising phase of the spike mediated by the outflow of potassium ions during the hyperpolarization of the falling phase. Perfect metabolic efficiency with a minimum charge needed for the change in voltage during the action potential would confine sodium entry to the rising phase and potassium efflux to the falling phase. However, because sodium channels remain open to a significant extent during the falling phase, a certain overlap of inward and outward currents is observed. In this work we investigate the impact of ion overlap on the number of the adenosine triphosphate (ATP) molecules and energy cost required per action potential as a function of the temperature in a Hodgkin–Huxley model. Based on a recent approach to computing the energy cost of neuronal action potential generation not based on ion counting, we show that increased firing frequencies induced by higher temperatures imply more efficient use of sodium entry, and then a decrease in the metabolic energy cost required to restore the concentration gradients after an action potential. Also, we determine values of sodium conductance at which the hydrolysis efficiency presents a clear minimum.
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The microstructural variation near surface of nano elastic materials is analyzed based on different potentials. The atomic/molecular mechanism underlying the variation and its effect on elastic modulus are such that the nature of long-range interactions (attractive or repulsive) in the atomic/molecular potentials essentially governs the variation near surface (looser or tighter) and results in two opposite size effects (decreasing or increasing modulus) with decreasing size.
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ABSTRACT Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample: elastic modulus either decreases or increases with decreas- ing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the mi- crostructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, resulting in the decrease of the elastic moduli with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coor- dination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair po- tential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface re- spectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one- dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by the electron redistribution.