The hardness profile as a tool to detect spurious stationary points in the potential energy surface

The energy and hardness profile for a series of inter and intramolecular conformational changes at several levels of calculation were computed. The hardness profiles were found to be calculated as the difference between the vertical ionization potential and electron affinity. The hardness profile shows the correct number of stationary points independently of the basis set and methodology used. It was found that the hardness profiles can be used to check the reliability of the energy profiles for those chemical system

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

An overview is given on a study which showed that not only in chemical reactions but also in the favorable case of nontotally symmetric vibrations where the chemical and external potentials keep approximately constant, the generalized maximum hardness principle (GMHP) and generalized minimum polarizability principle (GMPP) may not be obeyed. A method that allows an accurate determination of the nontotally symmetric molecular distortions with more marked GMPP or anti-GMPP character through diagonalization of the polarizability Hessian matrix is introduced

Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

In earlier work, the present authors have shown that hardness profiles are less dependent on the level of calculation than energy profiles for potential energy surfaces (PESs) having pathological behaviors. At variance with energy profiles, hardness profiles always show the correct number of stationary points. This characteristic has been used to indicate the existence of spurious stationary points on the PESs. In the present work, we apply this methodology to the hydrogen fluoride dimer, a classical difficult case for the density functional theory methods

Estudio de la microdureza de la serie CrK(SO4)2.12H2O - AlK(SO4)2.12H2O

En el presente trabajo se mide la microdureza de cristales pertenecientes a la serie isomorfa Alumbre crómico potásico, Alumbre alumínico potásico Las cargas empleadas son 5, 10 y 20 pondios; para esta última carga se obtienen durezas Vickers entre 64 y 70 kg/mm3. Se calculan las constantes de la Ley de Kick.

The impact of balancing on problem hardness in a highly structured domain

Random problem distributions have played a key role in the study and design of algorithms for constraint satisfaction and Boolean satisfiability, as well as in ourunderstanding of problem hardness, beyond standard worst-case complexity. We consider random problem distributions from a highly structured problem domain that generalizes the Quasigroup Completion problem (QCP) and Quasigroup with Holes (QWH), a widely used domain that captures the structure underlying a range of real-world applications. Our problem domain is also a generalization of the well-known Sudoku puz- zle: we consider Sudoku instances of arbitrary order, with the additional generalization that the block regions can have rectangular shape, in addition to the standard square shape. We evaluate the computational hardness of Generalized Sudoku instances, for different parameter settings. Our experimental hardness results show that we can generate instances that are considerably harder than QCP/QWH instances of the same size. More interestingly, we show the impact of different balancing strategies on problem hardness. We also provide insights into backbone variables in Generalized Sudoku instances and how they correlate to problem hardness.

Estudio de la anisotropía de la dureza

En el presente trabajo se estudian las variaciones de la dureza (microdureza) de los minerales, en función de la dirección cristalográfica en que se han medido. Los datos experimentales se han obtenido utilizando un equipo Vickers, siendo los minerales seleccionados para el estudio el cinabrio y la enargita

Hardness of FRHC-Cu determined by statistical analysis

A statistical indentation method has been employed to study the hardness value of fire-refined high conductivity copper, using nanoindentation technique. The Joslin and Oliver approach was used with the aim to separate the hardness (H) influence of copper matrix, from that of inclusions and grain boundaries. This approach relies on a large array of imprints (around 400 indentations), performed at 150 nm of indentation depth. A statistical study using a cumulative distribution function fit and Gaussian simulated distributions, exhibits that H for each phase can be extracted when the indentation depth is much lower than the size of the secondary phases. It is found that the thermal treatment produces a hardness increase, due to the partly re-dissolution of the inclusions (mainly Pb and Sn) in the matrix.

Del Noguerola al Segre: els problemes de la qualitat ambiental de l'aigua

Treball de recerca realitzat per un alumne d'ensenyament secundari i guardonat amb un Premi CIRIT per fomentar l'esperit científic del Jovent l'any 2009. Els principals objectius del treball són intentar demostrar, cinc anys més tard, si el riu Noguerola és encara fruit d'abocaments residuals en el seu pas subterrani per la ciutat de Lleida, i observar i analitzar com el riu Segre sofreix múltiples impactes ambientals provinents, especialment, de les activitats agrícoles i ramaderes. Es van fer dos campanyes de mostrejos en les confluències de 10 afluents dels marges dret i esquerre del riu Segre, i en 5 punts al llarg d'aquest. Per a cada mostra es van analitzar: conductivitat, temperatura, ph, nitrats, nitrits, amoni, fosfats, duresa i microorganismes. A més a més, es van delimitar i determinar les superfícies de les conques i es van fer balanços hidrometeorològics per determinar les aportacions naturals de l’aigua de pluja, i es van estimar els excedents de reg de totes les conques, per així calcular les masses totals de cada paràmetre, aportades per cada afluent. Les principals conclusions a què s’ha arribat són: que el riu Noguerola continua sent fruit d'abocaments residuals en el seu pas subterrani per la ciutat de Lleida. I que, tant les activitats agrícoles i ramaderes, com les captacions d'aigua dels canals de Balaguer i de Seròs per a l’obtenció d’energia hidroelèctrica, provoquen greus impactes ambientals al riu Segre.

Estudi del procés de tall per a la millora dels esbocats en materials AHSS

En aquest projecte es presenta un estudi sobre punxonats i esbocats per a materials d’Alt límit elàstic (Acers AHSS; Advanced High Strength Steels), amb l’objectiu d’aconseguir saber quin és el millor procés de tall per aconseguir esbocats correctes. Utilitzant la premsa hidràulica de la Fundació Centre Tecnològic de Manresa (CTM) es realitza el punxonat i els esbocats a tots els materials per tal d’avaluar el seu comportament alhora de ser esbocats. A partir d’aquests resultats obtindrem les gràfiques de ràtio d’esbocat per a cadascun dels materials en els diferents sentits de esbocat. Com a mètode alternatiu del procés de tall, es realitzen unes mostres amb tall per aigua. S’observarà si els esbocats trenquen o no trenquen i en quines condicions ho fan. Una vegada realitzats aquests assajos, es procedirà a realitzar l’estudi de microdureses amb un indentador Vickers per tal de comprovar l’afectació de l’operació de tall en la microestructura del material. Es realitzarà també algun perfil de dureses utilitzant el Nanoindentador. Per finalitzar el projecte, s’inclourà un apartat de conclusions i un estudi mediambiental produït com a conseqüència de l’elaboració del projecte, així com un pressupost total d’aquest.

Friction Stir Processing : a new microstructure improvement technique

In the present work, microstructure improvement using FSP (Friction Stir Processing) is studied. In the first part of the work, the microstructure improvement of as-cast A356 is demonstrated. Some tensile tests were applied to check the increase in ductility. However, the expected results couldn’t be achieved. In the second part, the microstructure improvement of a fusion weld in 1050 aluminium alloy is presented. Hardness tests were carried out to prove the mechanical propertyimprovements. In the third and last part, the microstructure improvement of 1050 aluminium alloy is achieved. A discussion of the mechanical property improvements induced by FSP is made. The influence of tool traverse speed on microstructure and mechanical properties is also discussed. Hardness tests and recrystallization theory enabled us to find out such influence

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

Determinación de la dureza de los minerales mediante la medida de micro-huellas

En el presente trabajo se describe el método de la determinación de la dureza efectuando las mediciones a escala microscópica. Se establece la relación entre la escala de dureza de Mohs y las unidades Vickers de dureza (VHN). Se describen también los cuatro tipos de aparatos microscópicos que pueden ser utilizados en dicho método.

Interpretación de los valores de microdureza a partir de la recta de Gahm. Aplicación a la dureza de la hematites y la cobaltina

Se describe la obtención de los valores experimentales de la dureza a escala microscópica (microdureza) en las hematites y la cubaltina y de los respectivos equipos utilizados. Se exponen a continuación las gráficas de los valores obtenidos, según Gahm, para la obtención de la recta de regresión. Se establecen las conclusiones y recomendaciones al efectuar trabajo, de investigación sobre la dureza de los minerales.

Access by Capacity and Peak-Load Pricing

Several European telecommunications regulatory agencies have recently introduced a fixed capacity charge (flat rate) to regulate access to the incumbent's network. The purpose of this paper is to show that the optimal capacity charge and the optimal access-minute charge analysed by Armstrong, Doyle, and Vickers (1996) have a similar structure and imply the same payment for the entrant. I extend the analysis tothe case where there is a competitor with market power. In this case, the optimalcapacity charge should be modified to avoid that the entrant cream-skims the market,fixing a longer or a shorter peak period than the optimal. Finally, I consider a multiproduct setting, where the effect of the product differentiation is exacerbated.

Molecular dynamics study of the longitudinal modes in disparate-mass binaryliquid mixtures.

A series of molecular dynamics simulations of simple liquid binary mixtures of soft spheres with disparate-mass particles were carried out to investigate the origin of the marked differences between the dynamic structure factors of some liquid binary mixtures such as the Li0.7Mg0.3 and Li0.8Pb0.2 alloys. It is shown that the facility for observing peaks associated with fast-propagating modes in the partial Li-Li dynamic structure factor of Li0.8Pb0.2 should be mainly attributed to the structure of this alloy, which is characterized by an incipient ABAB ordering as found in molten salts. The longitudinal dispersion relations at intermediate wave vectors obtained from the longitudinal current spectra are very similar for the two alloys and reflect the existence of both fast-and slow-propagating modes of kinetic character associated with light and heavy particles, respectively. The influence of the hardness of the repulsive potential cores as well as the composition of the mixture on the longitudinal collective modes is also discussed.