From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language

Background: Multidisciplinary integrated research requires the ability to couple the diverse sets of data obtained from a range of complex experiments and computer simulations. Integrating data requires semantically rich information. In this paper an end-to-end use of semantically rich data in computational chemistry is demonstrated utilizing the Chemical Markup Language (CML) framework. Semantically rich data is generated by the NWChem computational chemistry software with the FoX library and utilized by the Avogadro molecular editor for analysis and visualization. Results: The NWChem computational chemistry software has been modified and coupled to the FoX library to write CML compliant XML data files. The FoX library was expanded to represent the lexical input files and molecular orbitals used by the computational chemistry software. Draft dictionary entries and a format for molecular orbitals within CML CompChem were developed. The Avogadro application was extended to read in CML data, and display molecular geometry and electronic structure in the GUI allowing for an end-to-end solution where Avogadro can create input structures, generate input files, NWChem can run the calculation and Avogadro can then read in and analyse the CML output produced. The developments outlined in this paper will be made available in future releases of NWChem, FoX, and Avogadro. Conclusions: The production of CML compliant XML files for computational chemistry software such as NWChem can be accomplished relatively easily using the FoX library. The CML data can be read in by a newly developed reader in Avogadro and analysed or visualized in various ways. A community-based effort is needed to further develop the CML CompChem convention and dictionary. This will enable the long-term goal of allowing a researcher to run simple "Google-style" searches of chemistry and physics and have the results of computational calculations returned in a comprehensible form alongside articles from the published literature

International Energy Agency Building Energy Simulation Test and Diagnostic Method (IEA BESTEST) Multi-Zone Non-Airflow In-Depth Diagnostic Cases: MZ320 -- MZ360

This report documents a set of diagnostic test cases for multi-zone heat transfer models. The methodology combines empirical validation, analytical verification, and comparative analysis techniques

Future Computer Requirements for Computational Aerodynamics

Recent advances in computational aerodynamics are discussed as well as motivations for and potential benefits of a National Aerodynamic Simulation Facility having the capability to solve fluid dynamic equations at speeds two to three orders of magnitude faster than presently possible with general computers. Two contracted efforts to define processor architectures for such a facility are summarized

Robot Manipulators

Robot manipulators are developing more in the direction of industrial robots than of human workers. Recently, the applications of robot manipulators are spreading their focus, for example Da Vinci as a medical robot, ASIMO as a humanoid robot and so on. There are many research topics within the field of robot manipulators, e.g. motion planning, cooperation with a human, and fusion with external sensors like vision, haptic and force, etc. Moreover, these include both technical problems in the industry and theoretical problems in the academic fields. This book is a collection of papers presenting the latest research issues from around the world

Rapid materials screening for renewable energy using high-throughput density functional theory

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2011.Cataloged from PDF version of thesis.Includes bibliographical references (p. 204-211).This thesis relates to the emerging field of high-throughput density functional theory (DFT) computation for materials design and optimization. Although highthroughput DFT is a promising new method for materials discovery, its practical implementation can be difficult. This thesis describes in detail a software infrastructure used to perform over 80,000 DFT computations. Accurately calculating total energies of diverse chemistries is an ongoing effort in the electronic structure community. We describe a method of mixing total energy calculations from different energy functionals (e.g., GGA and GGA+U) so that highthroughput calculations can be more accurately applied over a wide chemical space. Having described methods to perform accurate and rapid DFT calculations, we move next to applications. A first application relates to finding sorbents for Hg gas removal for Integrated Gas Combined Cycle (IGCC) power plants. We demonstrate that rapid computations of amalgamation and oxidation energies can identify the most promising metal sorbents from a candidate list. In the future, more extensive candidate lists might be tested. A second application relates to the design and understanding of Li ion battery cathodes. We compute some properties of about 15,000 virtual cathode materials to identify a new cathode chemistry, Li₉V₃(P₂O₇)₃(PO₄)₂ . This mixed diphosphate-phosphate material was recently synthesized by both our research group and by an outside group. We perform an in-depth computational study of Li₉V₃(P₂O₇)₃(PO₄)₂ and suggest Mo doping as an avenue for its improvement. A major concern for Li ion battery cathodes is safety with respect to 02 release. By examining our large data set of computations on cathode materials, we show that i) safety roughly decreases with increasing voltage and ii) for a given redox couple, polyanion groups reduce safety. These results suggest important limitations for researchers designing high-voltage cathodes. Finally, this thesis describes the beginnings of a highly collaborative 'Materials Genome' web resource to share our calculated results with the general materials community. Through the Materials Genome, we expect that the work presented in this thesis will not only contribute to the applications discussed herein, but help make high-throughput computations accessible to the broader materials community.by Anubhav Jain.Ph.D

Paramétrisation de la dynamique lacustre dans un modèle de surface couplé pour une application à la prévision hydrologique à l’échelle globale

L'hydrologie continentale s'intéresse à tous les aspects du cycle de l'eau des terres émergées et représente les flux de masse d'eau qui sont échangées. Que ce soit dans le sous-sol, au sein des lacs ou dans le brassage continu des torrents, l'eau et les processus hydrologiques associés entretiennent un lien direct avec la dynamique atmosphérique et la variabilité climatique. La représentation, à l'échelle globale, de ces processus hydrologiques s'appuie sur des techniques de modélisation qui, au CNRM, passent par un système couplé composé du modèle de surface ISBA et du modèle de routage en rivière CTRIP. Ces dernières années, les progrès réalisés sur les paramétrisations existantes et la représentation des nouveaux processus dans ISBA comme dans CTRIP ont abouti à une nette amélioration des performances de ce système pour des applications hydrologiques régionales ou globales couplées avec un modèle de climat. Dans la continuité de ces efforts, l'objectif principal de cette thèse est de développer une paramétrisation dynamique des lacs pour intégrer leur bilan de masse dans le modèle global CTRIP à 1/12°. Par ailleurs, le modèle développé, MLake, propose un diagnostic sur le marnage des lacs afin de permettre le suivi du niveau d'eau basé sur des mesures satellitaires. Bénéficiant d'un réseau de mesures dense et de forçages climatiques à haute résolution, le bassin versant du Rhône a été choisi pour évaluer localement MLake sur la période 1960-2016. Les résultats sur trois stations de jaugeages montrent une progression nette des performances de CTRIP dans la simulation des débits du Rhône aboutissant à un lissage des hydrographes qui se caractérise par un écrêtement des débits de crues et un soutien à l'étiage. Par ailleurs, la confrontation du diagnostic sur les niveaux d'eau du Léman avec des mesures locales révèle une capacité du modèle à suivre les cycle annuels et inter-annuels du marnage. Une deuxième évaluation s'est ensuite portée à l'échelle globale pour confirmer le comportement du modèle dans des conditions hydroclimatiques contrastées. Cette évaluation confirme la capacité du modèle à simuler des débits réalistes mais révèle la perturbation importante du cycle hydrologique naturel par l'anthropisation. Enfin les résultats préliminaires d'une simulation globale démontre l'intérêt d'utiliser MLake avec une amélioration systématique des scores dans les zones de grande densité lacustre. Ainsi, 45% des stations évaluées, principalement dans les régions arctiques, présentent une amélioration des scores statistiques. Enfin, cette étude engage une réflexion sur les perspectives d'améliorations du modèle, notamment la mise en place d'une bathymétrie de lac à l'échelle globale, en vue d'un couplage avec un modèle de climat et de l'utilisation des données de la future mission spatiale SWO

Aeronautical Engineering - A special bibliography with indexes /supplement 1/

Annotated reference bibliography on aeronautical engineering document