Magnetic susceptibility of insulators from first principles

We present an {\it ab initio} approach for the computation of the magnetic susceptibility $\chi$ of insulators. The approach is applied to compute $\chi$ in diamond and in solid neon using density functional theory in the local density approximation, obtaining good agreement with experimental data. In solid neon, we predict an observable dependence of $\chi$ upon pressure.Comment: Revtex, to appear in Physical Review Lette

LEARNING BY DOING ON COMPUTATIONAL FLUID DYNAMICS

ABSTRACT This work involves the methodology used in the University of Valladolid for Mechanical Engineering students to learn Computational Fluid Dynamics playing an active role. Students pretend to be engineers in a consulting or design office carrying out a fluid mechanics scale down projects. Later they act as reviewers evaluating a project from a colleague. There is a deeper understanding of the topic when they need to discuss the strategies to accomplish the project, to write a technical report and finally to justify the evaluation of other works. Furthermore, they develop their critical thought, writing skills and synthesis capacity. Multimedia material from other institutions that review the concepts learned in the course can be a suitable way to improve the understanding of concepts. INTRODUCTION The computational fluid dynamics (CFD) is a key tool in mechanical engineering because of the useful information provided at a very low cost that reduces the a posteriori parametric experimental studies. Learning CFD is an important investment for Mechanical Engineering undergraduate students. They need to know the methodology and to identify the weaknesses and strength of commercial codes

A first-principles approach to electrical transport in atomic-scale nanostructures

We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of all, it makes use of the versatile Gaussian98 code, which is widely used within the quantum chemistry community. Secondly, it incorporates the semi-infinite electrodes in a very generic and efficient way by means of Bethe lattices. We name this method the Gaussian Embedded Cluster Method (GECM). In order to make contact with other proposed implementations, we illustrate our technique by calculating the conductance in some well-studied systems such as metallic (Al and Au) nanocontacts and C-atom chains connected to metallic (Al and Au) electrodes. In the case of Al nanocontacts the conductance turns out to be quite dependent on the detailed atomic arrangement. On the contrary, the conductance in Au nanocontacts presents quite universal features. In the case of C chains, where the self-consistency guarantees the local charge transfer and the correct alignment of the molecular and electrode levels, we find that the conductance oscillates with the number of atoms in the chain regardless of the type of electrode. However, for short chains and Al electrodes the even-odd periodicity is reversed at equilibrium bond distances.Comment: 14 pages, two-column format, submitted to PR

Structural Evolution of CO2-Filled Pure Silica LTA Zeolite under High-Pressure High-Temperature Conditions

[EN] The crystal structure of CO2-filled pure-SiO2 LTA zeolite has been studied at high pressures and temperatures using synchrotron-based X-ray powder diffraction. Its structure consists of 13 CO2 guest molecules, 12 of them accommodated in the large alpha-cages and one in the beta-cages, giving a SiO2/CO2 stoichiometric ratio smaller than 2. The structure remains stable under pressure up to 20 GPa with a slight pressure-dependent rhombohedral distortion, indicating that pressure-induced amorphization is prevented by the insertion of guest species in this open framework. The ambient temperature lattice compressibility has been determined. In situ high-pressure resistive-heating experiments up to 750 K allow us to estimate the thermal expansivity at P approximate to 5 GPa. Our data confirm that the insertion of CO2 reverses the negative thermal expansion of the empty zeolite structure. No evidence of any chemical reaction was observed. The possibility of synthesizing a silicon carbonate at high temperatures and higher pressures is discussed in terms of the evolution of C-O and Si-O distances between molecular and framework atoms.The authors thank the financial support of the Spanish Ministerio de Economia y Competitividad (MINECO), the Spanish Research Agency (AEI), and the European Fund for Regional Development (FEDER) under Grant Nos. MAT2016-75586-C4-1-P, MAT2015-71842-P, Severo Ochoa SEV-2012-0267, and No.MAT2015-71070-REDC (MALTA Consolider). D.S.-P. and J.R.-F. acknowledge MINECO for a Ramon y Cajal and a Juan de la Cierva contract, respectively. Portions of this work were performed at GeoSoilEnviroCARS (Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS is supported by the National Science Foundation - Earth Sciences (EAR-1128799) and Department of Energy- GeoSciences (DE-FG02-94ER14466). This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Use of the COMPRES-GSECARS gas loading system was supported by COMPRES under NSF Cooperative Agreement EAR 11-57758. CO2 gas was also loaded at Diamond Light Source. Authors thank synchrotron ALBA-CELLS for beamtime allocation at MSPD line. British Crown Owned Copyright 2017/AWE. Published with permission of the Controller of Her Britannic Majesty's Stationery Office.Santamaria-Perez, D.; Marqueño, T.; Macleod, S.; Ruiz-Fuertes, J.; Daisenberger, D.; Chulia-Jordan, R.; Errandonea, D.... (2017). Structural Evolution of CO2-Filled Pure Silica LTA Zeolite under High-Pressure High-Temperature Conditions. Chemistry of Materials. 29(10):4502-4510. https://doi.org/10.1021/acs.chemmater.7b01158S45024510291

Real-Space Mesh Techniques in Density Functional Theory

This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling electrostatics and electronic structure methods is first discussed. Then the basic aspects of real-space representations are presented. Multigrid techniques for solving the discretized problems are covered; these numerical schemes allow for highly efficient solution of the grid-based equations. Applications to problems in electrostatics are discussed, in particular numerical solutions of Poisson and Poisson-Boltzmann equations. Next, methods for solving self-consistent eigenvalue problems in real space are presented; these techniques have been extensively applied to solutions of the Hartree-Fock and Kohn-Sham equations of electronic structure, and to eigenvalue problems arising in semiconductor and polymer physics. Finally, real-space methods have found recent application in computations of optical response and excited states in time-dependent density functional theory, and these computational developments are summarized. Multiscale solvers are competitive with the most efficient available plane-wave techniques in terms of the number of self-consistency steps required to reach the ground state, and they require less work in each self-consistency update on a uniform grid. Besides excellent efficiencies, the decided advantages of the real-space multiscale approach are 1) the near-locality of each function update, 2) the ability to handle global eigenfunction constraints and potential updates on coarse levels, and 3) the ability to incorporate adaptive local mesh refinements without loss of optimal multigrid efficiencies.Comment: 70 pages, 11 figures. To be published in Reviews of Modern Physic

Downscaling Climate Change Impacts, Socio-Economic Implications and Alternative Adaptation Pathways for Islands and Outermost Regions

This book provides a comprehensive overview of the future scenarios of climate change and management concerns associated with climate change impacts on the blue economy of European islands and outermost regions. The publication collects major findings of the SOCLIMPACT project’s research outcomes, aiming to raise social awareness among policy-makers and industry about climate change consequences at local level, and provide knowledge-based information to support policy design, from local to national level. This comprehensive book will also assist students, scholars and practitioners to understand, conceptualize and effectively and responsibly manage climate change information and applied research. This book provides invaluable material for Blue Growth Management, theory and application, at all levels. This first edition includes up-to-date data, statistics, references, case material and figures of the 12 islands case studies. ¨Downscaling climate change impacts, socio-economic implications and alternative adaptation pathways for Islands and Outermost Regions¨ is a must-read book, given the accessible style and breadth and depth with which the topic is dealt. The book is an up-to-date synthesis of key knowledge on this area, written by a multidisciplinary group of experts on climate and economic modelling, and policy design

Anales de Edafología y Agrobiología Tomo 47 Número 3-4

Suelos. Física. Resistencia del suelo y susceptibilidad a la compactación en terrenos a monte sometidos a pastoreo. Por R. Pérez Moreira y F. Diaz-Fierros Viqueira.-- La reserva de agua útil de los suelos de Galicia. l. Relación con la textura y el contenido de materia orgánica. Por A. M. Martinez Cortizas.-- Química Empleo de aminas alifáticas en el estudio de asociaciones haloisita-esmectita en suelos. Por F. J. Aragoneses, J. Casas, y J. L. Martin de Vidales.-- Quelación por EDDHA de micronutrientes en suelos calizos. Ecuación de límite máximo. Por M. Juárez, J. Sánchez-Andréu, L. Pla y J. Jorda.-- Quelación por EDDHA de micronutrientes en suelos calizos. Ecuación de orden "n ".Por J. Sánchez-Andréu, M. Juarez, L. Pla y J. Jordá.-- Génesis, Clasificación y Cartografía Caracterización de un podsol ferro - húmico en el Puerto de la Quesera (Sierra del Ayllón). Por R. Espejo Serrano, F. Guerrero López y A. Saa Requejo.-- Natrixerales en el Baix Segre (Lleida). Por J. Bech i Borrás, J. Garrigo i Reixach y J. R. Torrento i Marselles.-- Aspectos micromorfológicos del horizonte superior en suelos artificiales (Sorribas) de las Islas Canarias. Por A. Rodríguez Rodríguez y J. M. Ontañón Sánchez.-- Fertilidad Influencia de diferentes factores del suelo sobre su contenido en microelementos asimilables: Mn, Fe, Cu y Zn. Por B. C. Ortega, Ma C. Ortega y J. G. de las Heras.--Incidencia de la salinidad del agua de riego en la mineralización del nitrógeno orgánico en suelos calizos del sureste español. Por J. García-Serna, J. Sánchez Andréu, M. Juárez y J. Mataix.-- Biología Vegetal-Fisiología Efectos de la toxicidad del flúor sobre el ciclo biológico en especies herbáceas dicotiledoneas. Por M. Ibarra, F. López Belmonte y Ma A. Diez.-- Efectos de la toxicidad del flúor sobre el ciclo biológico de especies de monocotiledoneas. Por M. Ibarra, F. López-Belmonte y Mª A . Diez.-- Proteasas ácidas en uvas Vitis vinifera (variedad Macabeo). l. Actividad proteásica durante su maduración. Por J. Marín Expósito, C. Miguel Gordillo, J. l. Maynar Mariño y J. L. Mesias Iglesias.-- Agro biología Efectos de enmiendas calcáreas en suelos fijadores de fósforo. Por S. G. Ramos Hernández y N. Aguilera Herrera.-- III. Trabajo Recapitulativo. Una deriva hacia hemiparasftismo de los líquenes epifitos: Análisis fisiológico de las relaciones con sus fitoforos. Por C. VicentePeer reviewed2019-08.- CopyBook.- Libnova.- Biblioteca IC

Fostering English-taught higher education programs in a Spanish university: the "TechEnglish" innovative project

In recent years, coinciding with adjustments to the Bologna process, many European universities have attempted to improve their international profile by increasing course offerings in English. According to the Institute of International Education (IIE), Spain has notably increased its English-taught higher education programs, ranking fifth in the list of European countries by number of English-taught Master's programs in 2013. This article presents the goals and preliminary results of an on-going innovative education project (TechEnglish) that aims to promote course offerings in English at the Technical University of Madrid (Universidad Politécnica de Madrid, UPM). The UPM is the oldest and largest of all Technical Universities in Spain. It offers graduate and postgraduate programs that cover all the engineering disciplines as well as architecture. Currently, the UPM has no specific bilingual/multilingual program to promote teaching in English, although there is an Educational Model Whitepaper (with a focus on undergraduate degrees) that promotes the development of activities like an International Semester or a unique shared curriculum. The TechEnglish project is an attempt to foster courses taught in English at 7 UPM Technical Schools, including students and 80 faculty members. Four tasks were identified: (1) to design a university wide framework to increase course offerings, (2) to identify administrative difficulties, (3) to increase visibility of courses offered, and (4) to disseminate the results of the project. First, to design a program we analyzed existing programs at other Spanish universities, and other projects and efforts already under way at the UPM. A total of 13 plans were analyzed and classified according to their relation with students (learning), professors (teaching), administration, course offerings, other actors/institutions within the university (e.g., language departments), funds and projects, dissemination activities, mobility plans and quality control. Second, to begin to identify administrative and organizational difficulties in the implementation of teaching in English, we first estimated the current and potential course offerings at the undergraduate level at the UPM using a survey (student, teacher and administrative demand, level of English and willingness to work in English). Third, to make the course offerings more attractive for both Spanish and international students we examined the way the most prestigious universities in Spain and in Europe try to improve the visibility of their academic offerings in English. Finally, to disseminate the results of the project we created a web page and a workspace on the Moodle education platform and prepared conferences and workshops within the UPM. Preliminary results show that increasing course offerings in English is an important step to promote the internationalization of the University. The main difficulties identified at the UPM were related to how to acknowledge/certify the departments, teachers or students involved in English courses, how students should register for the courses, how departments should split and schedule the courses (Spanish and English), and the lack of qualified personnel. A concerted effort could be made to increase the visibility of English-taught programs offered on-line