Identificación de tensiones iniciales en un macizo rocoso a partir de medidas de presión de agua en excavación de túneles

En las últimas décadas, dentro del mundo de la ingeniería civil, así como en otras disciplinas, se han desarrollado los métodos de identificación de parámetros. Esta técnica de estudio se basa en realizar un análisis inverso, el cual se lleva a cabo mediante técnicas probabilísticas normalmente, aunque existen otras técnicas para abordar el problema inverso. El objetivo final de la identificación de parámetros es a través de una serie de medidas realizar el análisis inverso y finalmente conocer que valor de un parámetro se ajusta mejor a las medidas realizadas.La mayoría de los trabajos asociados a la construcción de túneles han utilizado las medidas correspondientes a los desplazamientos para formular el problema de identificación. Dentro del presente trabajo se quiere profundizar en una vía de investigación poco desarrollada, la cual esta asociada a las medidas de presión de agua en la construcción de túneles. Las medidas de desplazamientos pueden presentar mayores desviaciones que las medidas de presión de agua, ya que las técnicas de auscultación causan una mayor distorsión de las condiciones iniciales en el caso de los

Diseño y fabricación de micro/nanochips para identificación y actuación en células vivas

Este estudio abarca el diseño, desarrollo tecnológico y fabricación, mediante la utilización de tecnologías de Micro y Nanosistemas, de herramientas en el orden de las micras y los nanómetros. Estos dispositivos serán utilizados en el estudio, identificación e interactuación con células vivas, ya que sus pequeñas dimensiones los hacen idóneos para su aplicación en el campo de la Biología Celular. Estas micro y nanoherramientas pueden usarse para el estudio, identificación o actuación de células vivas desde el exterior. Pero también pueden ser microinyectadas, lipofectadas o fagocitadas por parte de la misma célula, y de esta manera hacer estudios o actuar de forma intracelular.

Selected configuration interaction with truncation energy error and application to the Ne atom

Selected configuration interaction (SCI) for atomic and molecular electronic structure calculations is reformulated in a general framework encompassing all CI methods. The linked cluster expansion is used as an intermediate device to approximate CI coefficients BK of disconnected configurations (those that can be expressed as products of combinations of singly and doubly excited ones) in terms of CI coefficients of lower-excited configurations where each K is a linear combination of configuration-state-functions (CSFs) over all degenerate elements of K. Disconnected configurations up to sextuply excited ones are selected by Brown's energy formula, ΔEK=(E-HKK)BK2/(1-BK2), with BK determined from coefficients of singly and doubly excited configurations. The truncation energy error from disconnected configurations, Δdis, is approximated by the sum of ΔEKS of all discarded Ks. The remaining (connected) configurations are selected by thresholds based on natural orbital concepts. Given a model CI space M, a usual upper bound ES is computed by CI in a selected space S, and EM=E S+ΔEdis+δE, where δE is a residual error which can be calculated by well-defined sensitivity analyses. An SCI calculation on Ne ground state featuring 1077 orbitals is presented. Convergence to within near spectroscopic accuracy (0.5 cm-1) is achieved in a model space M of 1.4× 109 CSFs (1.1 × 1012 determinants) containing up to quadruply excited CSFs. Accurate energy contributions of quintuples and sextuples in a model space of 6.5 × 1012 CSFs are obtained. The impact of SCI on various orbital methods is discussed. Since ΔEdis can readily be calculated for very large basis sets without the need of a CI calculation, it can be used to estimate the orbital basis incompleteness error. A method for precise and efficient evaluation of ES is taken up in a companion paper

Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes

Møller-Plesset (MP2) and Becke-3-Lee-Yang-Parr (B3LYP) calculations have been used to compare the geometrical parameters, hydrogen-bonding properties, vibrational frequencies and relative energies for several X- and X+ hydrogen peroxide complexes. The geometries and interaction energies were corrected for the basis set superposition error (BSSE) in all the complexes (1-5), using the full counterpoise method, yielding small BSSE values for the 6-311 + G(3df,2p) basis set used. The interaction energies calculated ranged from medium to strong hydrogen-bonding systems (1-3) and strong electrostatic interactions (4 and 5). The molecular interactions have been characterized using the atoms in molecules theory (AIM), and by the analysis of the vibrational frequencies. The minima on the BSSE-counterpoise corrected potential-energy surface (PES) have been determined as described by S. Simón, M. Duran, and J. J. Dannenberg, and the results were compared with the uncorrected PES

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations

Effect of basis set superposition error on the electron density of molecular complexes

The effect of basis set superposition error (BSSE) on molecular complexes is analyzed. The BSSE causes artificial delocalizations which modify the first order electron density. The mechanism of this effect is assessed for the hydrogen fluoride dimer with several basis sets. The BSSE-corrected first-order electron density is obtained using the chemical Hamiltonian approach versions of the Roothaan and Kohn-Sham equations. The corrected densities are compared to uncorrected densities based on the charge density critical points. Contour difference maps between BSSE-corrected and uncorrected densities on the molecular plane are also plotted to gain insight into the effects of BSSE correction on the electron density

Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones

C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes are calculated in a counterpoise-corrected (CP-corrected) potential-energy surface (PES) that corrects for the basis set superposition error (BSSE). Ab initio calculations are performed at the Hartree-Fock (HF) and second-order Møller-Plesset (MP2) levels, using the 6-31G(d,p) and D95++(d,p) basis sets. Interaction energies are presented including corrections for zero-point vibrational energy (ZPVE) and thermal correction to enthalpy at 298 K. The CP-corrected and conventional PES are compared; the unconnected PES obtained using the larger basis set including diffuse functions exhibits a double well shape, whereas use of the 6-31G(d,p) basis set leads to a flat single-well profile. The CP-corrected PES has always a multiple-well shape. In particular, it is shown that the CP-corrected PES using the smaller basis set is qualitatively analogous to that obtained with the larger basis sets, so the CP method becomes useful to correctly describe large systems, where the use of small basis sets may be necessary

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

We describe a simple method to automate the geometric optimization of molecular orbital calculations of supermolecules on potential surfaces that are corrected for basis set superposition error using the counterpoise (CP) method. This method is applied to the H-bonding complexes HF/HCN, HF/H2O, and HCCH/H2O using the 6-31G(d,p) and D95 + + (d,p) basis sets at both the Hartree-Fock and second-order Møller-Plesset levels. We report the interaction energies, geometries, and vibrational frequencies of these complexes on the CP-optimized surfaces; and compare them with similar values calculated using traditional methods, including the (more traditional) single point CP correction. Upon optimization on the CP-corrected surface, the interaction energies become more negative (before vibrational corrections) and the H-bonding stretching vibrations decrease in all cases. The extent of the effects vary from extremely small to quite large depending on the complex and the calculational method. The relative magnitudes of the vibrational corrections cannot be predicted from the H-bond stretching frequencies alone

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

Recently, the surprising result that ab initio calculations on benzene and other planar arenes at correlated MP2, MP3, configuration interaction with singles and doubles (CISD), and coupled cluster with singles and doubles levels of theory using standard Pople’s basis sets yield nonplanar minima has been reported. The planar optimized structures turn out to be transition states presenting one or more large imaginary frequencies, whereas single-determinant-based methods lead to the expected planar minima and no imaginary frequencies. It has been suggested that such anomalous behavior can be originated by two-electron basis set incompleteness error. In this work, we show that the reported pitfalls can be interpreted in terms of intramolecular basis set superposition error (BSSE) effects, mostly between the C–H moieties constituting the arenes. We have carried out counterpoise-corrected optimizations and frequency calculations at the Hartree–Fock, B3LYP, MP2, and CISD levels of theory with several basis sets for a number of arenes. In all cases, correcting for intramolecular BSSE fixes the anomalous behavior of the correlated methods, whereas no significant differences are observed in the single-determinant case. Consequently, all systems studied are planar at all levels of theory. The effect of different intramolecular fragment definitions and the particular case of charged species, namely, cyclopentadienyl and indenyl anions, respectively, are also discussed

Model selection and error estimation

We study model selection strategies based on penalized empirical loss minimization. We point out a tight relationship between error estimation and data-based complexity penalization: any good error estimate may be converted into a data-based penalty function and the performance of the estimate is governed by the quality of the error estimate. We consider several penalty functions, involving error estimates on independent test data, empirical {\sc vc} dimension, empirical {\sc vc} entropy, andmargin-based quantities. We also consider the maximal difference between the error on the first half of the training data and the second half, and the expected maximal discrepancy, a closely related capacity estimate that can be calculated by Monte Carlo integration. Maximal discrepancy penalty functions are appealing for pattern classification problems, since their computation is equivalent to empirical risk minimization over the training data with some labels flipped.

Identificación de comunidades analizando el uso del correo electrónico

Durante la última década hemos asistido al uso generalizado del correo electrónico como herramienta de comunicación en nuestra sociedad. Su utilización dentro delas organizaciones no escapa a esa tendencia y buena parte del flujo de información interno de una compañía se realizade esta forma. La monitorización de su uso, preservando el anonimato de sus usuarios, se convierte en una herramienta muy valiosa para conocer la estructura informal de la organización y para compararla con la estructura formal. En particular presentamos en este trabajo el análisis de comunidades que se deduce de la red de correo de la Universitat Rovira i Virgili de Tarragona, España.

Identificación y evaluación de revistas en procesos de evaluación de la investigación española en humanidades y ciencias sociales: análisis de las áreas de antropología, comunicación social, derecho, documentación, economía y filosofía

ESTUDIO EA2005-0191. Programa de estudios y análisis del Ministerio de Educación y Ciencia. Línea de estudio: 1.8 Publicaciones científicas españolas

Movimientos sociales e identificación demográfica de sujetos étnicos: una mirada desde Argentina

Contar a las personas que forman grupos o subpoblaciones no es un proceso neutro. Se ha reconocido que está condicionado por factores sociales. El relativo reciente interés de las autoridades de diversos países por conocer con más exactitud sus poblaciones nativas, con el fin de definir y llevar a cabo políticas concretas, ha dado como resultado un tratamiento específico en el recuento y cuantificación de estas poblaciones y la incorporación de preguntas censales, así como la realización de encuestas especiales para poder conocer estos grupos. Desde hace años y como consecuencia de una política de corrección, se ha optado por la autoidentificación como método para incorporar a los individuos en los diversos grupos de adscripción; o sea, la declaración del individuo sobre su pertenencia o no al grupo. Esto ha provocado algunos problemas, pero básicamente, se ha considerado la mejor opción.La hipótesis de este trabajo pone en relación al menos dos procesos que interactúan en una relación positiva de incremento. Por una parte, se reconoce un incremento de sujetos que no puede obedecer a los componentes del crecimiento de la población (e.j. migración). Por la otra, más personas se reconocen como indígenas. En un proceso de retro-alimentación, el reconocimiento de sus derechos y la realización de planes específicos, se acompaña de un incremento en la identificación de los individuos con el grupo.En este trabajo, se toma como ejemplo la evolución de las mediciones de los pueblos indígenas en la República Argentina. Cuando se explotaron los resultados del Censo del 2001, que ha vuelto a incorporar la pregunta, se pudo construir una muestra y realizar la Encuesta Complementaria de pueblos indígenas (ECPI) cuyos resultados han sido publicados. Los objetivos de este trabajo serían, en primer lugar, constatar el crecimiento de los efectivos, más allá de los factores demográficos usuales. En segundo lugar, analizar los resultados en la ECPI (2004-05) sobre cuestiones como pertenencia, descendencia y autoidentificación.