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Cover Feature: Tailoring the Performance of ZnO for Oxygen Evolution by Effective Transition Metal Doping (ChemSusChem 15/2021)

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ChemSusChem 2021年第15期14卷

作者： Qiuhua Liang Prof. Geert Brocks Dr. Vivek Sinha Dr. Anja Bieberle-Hütter Electrochemical Materials and Interfaces (EMI) Dutch Institute for Fundamental Energy Research (DIFFER) De Zaale 20 5612 AJ Eindhoven The Netherlands Materials Simulation and Modeling (MSM) Department of Applied Physics Eindhoven University of Technology P.O. Box 513 5600 MB Eindhoven The Netherlands Center for Computational Energy Research (CCER) P.O. Box 513 5600 MB Eindhoven The Netherlands Computational Materials Science Faculty of Science and Technology and MESA+ Institute for Nanotechnology University of Twente P.O. Box 217 7500 AE Enschede The Netherlands Process and Energy (P&E) Department Faculty of Mechanical Maritime and Materials Engineering (3mE) Delft University of Technology Leeghwaterstraat 39 2628CB Delft The Netherlands

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A BIM-Based Framework to Visually Evaluate Circularity and Life Cycle Cost of buildings.

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IOP Conference Series: Earth and Environmental Science 2019年第1期290卷

作者： C Di Biccari J Abualdenien A Borrmann A Corallo Department of Innovation Engineering University of Salento Edificio Aldo Romano Campus Ecotekne 73100 Lecce Italy Chair of Computational Modeling and Simulation Department of Civil Geo and Environmental Engineering Technical University of Munich Arcistrasse 21 80333 Munich Germany

The Circular Economy paradigm seeks to shift products and systems from linear to 'closed loop' life cycles applying specific business models and strategies to their designs and lifelines. The implementation of the circular economy in buildings depends on the efforts made by all the stakeholder involved in the life cycle of a building, where it can draw most of the benefits if the application of a circular business model is planned during the design phases. Building Information Modelling is an approach that helps designers in creating and managing semantically rich 3D-models describing the status of the building over its life cycle. In this paper, a BIM-based framework for evaluating the application of circular business models of buildings from the circularity and the life cycle cost points of views is proposed.

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Verification benchmarks for single-phase flow in three-dimensional fractured porous media

arXiv

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arXiv 2020年

作者： Berre, Inga Boon, Wietse M. Flemisch, Bernd Fumagalli, Alessio Gläser, Dennis Keilegavlen, Eirik Scotti, Anna Stefansson, Ivar Tatomir, Alexandru Brenner, Konstantin Burbulla, Samuel Devloo, Philippe Duran, Omar Favino, Marco Hennicker, Julian Lee, I-Hsien Lipnikov, Konstantin Masson, Roland Mosthaf, Klaus Chiara Nestola, Maria Giuseppina Ni, Chuen-Fa Nikitin, Kirill Schädle, Philipp Svyatskiy, Daniil Yanbarisov, Ruslan Zulianp, Patrick Department of Mathematics University of Bergen Allégaten 41 Bergen5007 Norway Department of Mathematics KTH Royal Institute of Technology Lindstedtsvägen 25 Stockholm11428 Sweden Department of Hydromechanics and Modelling of Hydrosystems University of Stuttgart Pfaffenwaldring 61 Stuttgart70569 Germany Laboratory for Modeling and Scientific Computing MOX Politecnico di Milano p.za Leonardo da Vinci 32 Milano20133 Italy Department of Applied Geology Geosciences Center University of Göttingen Goldschmidtstrasse 3 Göttingen37077 Germany Department of Earth Sciences Uppsala University Villavägen 16 UppsalaS-75236 Sweden University of Côte d’Azur CNRS INRIA LJAD Nice France Institute of Applied Analysis and Numerical Simulation University of Stuttgart Pfaffenwaldring 57 Stuttgart70569 Germany FEC Universidade Estadual de Campinas Cidade Universitária R. Josiah Willard Gibbs 85 Campinas-SPCEP 13083-839 Brazil Institute of Earth Sciences University of Lausanne Building Geopolis UNIL-Mouline Lausanne1015 Switzerland Section de Mathématiques Université de Genève 2-4 rue du Lièvre CP 64 Genève1211 Switzerland Graduate Institute of Applied Geology National Central University Taiwan Center for Environmental Studies National Central University Taiwan Los Alamos National Laboratory New Mexico United States Department of Environmental Engineering Technical University of Denmark Bygningstorvet Building 115 Kgs. Lyngby2800 Denmark Numerical Simulation in Science Medicine and Engineering Group Institute of Computational Science Università della Svizzera italiana. Via G. Buffi 13 Lugano Ticino6900 Switzerland Marchuk Institute of Numerical Mathematics of Russian Academy of Sciences Moscow Russia ETH Zürich Geothermal Energy and Geofluids Group Institute of Geophysics Zürich8092 Switzerland

Flow in fractured porous media occurs in the earth’s subsurface, in biological tissues, and in man-made materials. Fractures have a dominating influence on flow processes, and the last decade has seen an extensive development of models and numerical methods that explicitly account for their presence. To support these developments, we present a portfolio of four benchmark cases for single-phase flow in three-dimensional fractured porous media. The cases are specifically designed to test the methods’ capabilities in handling various complexities common to the geometrical structures of fracture networks. Based on an open call for participation, results obtained with 17 numerical methods were collected. This paper presents the underlying mathematical model, an overview of the features of the participating numerical methods, and their performance in solving the benchmark cases. Copyright © 2020, The Authors. All rights reserved.

关键词： Numerical methods

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Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane

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Physical Review Letters 2017年第18期118卷 186101-186101页

作者： Abhishek Bagusetty Pabitra Choudhury Wissam A. Saidi Bridget Derksen Elizabeth Gatto J. Karl Johnson Computational Modeling and Simulation Program University of Pittsburgh Pittsburgh Pennsylvania 15260 USA Department of Chemical and Petroleum Engineering University of Pittsburgh Pittsburgh Pennsylvania 15261 USA Department of Chemical Engineering New Mexico Tech Socorro New Mexico 87801 USA Department of Mechanical and Materials Science University of Pittsburgh Pittsburgh Pennsylvania 15261 USA

Graphane functionalized with hydroxyl groups is shown to rapidly conduct protons under anhydrous conditions through a contiguous network of hydrogen bonds. Density functional theory calculations predict remarkably low barriers to diffusion of protons along a 1D chain of surface hydroxyls. Diffusion is controlled by the local rotation of hydroxyl groups, a mechanism that is very different from that found in 1D water wires in confined nanopores or in bulk water. The proton mean square displacement in the 1D chain was observed to follow Fickian diffusion rather than the expected single-file mobility. A charge analysis reveals that the charge on the proton is essentially equally shared by all hydrogens bound to oxygens, effectively delocalizing the proton.

关键词： Anomalous diffusion Graphene Membrane structures

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i-PI 2.0: A universal force engine for advanced molecular simulations

arXiv

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arXiv 2018年

作者： Kapil, Venkat Rossi, Mariana Marsalek, Ondrej Petraglia, Riccardo Litman, Yair Spura, Thomas Cheng, Bingqing Cuzzocrea, Alice Meißner, Robert H. Wilkins, David M. Juda, Przemyslaw Bienvenue, Sébastien P. Fang, Wei Kessler, Jan Poltavsky, Igor Vandenbrande, Steven Wieme, Jelle Corminboeuf, Clemence Kühne, Thomas D. Manolopoulos, David E. Markland, Thomas E. Richardson, Jeremy O. Tkatchenko, Alexandre Tribello, Gareth A. van Speybroeck, Veronique Ceriotti, Michele Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Fritz Haber Institute of the Max Planck Society Theory Department Faradayweg 4-6 Berlin14195 Germany Physics and Materials Science Research Unit University of Luxembourg L-1511 Luxembourg Department of Chemistry Stanford University StanfordCA94305 United States Atomistic Simulation Centre School of Mathematics and Physics Queen’s University Belfast BelfastBT7 1NN United Kingdom Department of Chemistry and Center for Sustainable Systems Design University of Paderborn Warburger Str. 100 PaderbornD-33098 Germany Laboratory of Physical Chemistry ETH Zurich Zurich8093 Switzerland Center for Molecular Modeling Ghent University Zwijnaarde9052 Belgium Physical and Theoretical Chemistry Laboratory South Parks Road OxfordOX1 3QZ United Kingdom Laboratory for Computational Molecular Design Institute of Chemical Sciences and Engineering École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Charles University Faculty of Mathematics and Physics Ke Karlovu 3 Prague 2121 16 Czech Republic

Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explicitly, or by computing accurate approximations of the solution and by the development of techniques that use the Born-Oppenheimer (BO) forces to move the atoms on the BO potential energy surface. As a consequence of these developments it is now possible to identify stable or metastable states, to sample configurations consistent with the appropriate thermodynamic ensemble, and to estimate the kinetics of reactions and phase transitions. All too often, however, progress is slowed down by the bottleneck associated with implementing new optimization algorithms and/or sampling techniques into the many existing electronic-structure and empirical-potential codes. To address this problem, we are thus releasing a new version of the i-PI software. This piece of software is an easily extensible framework for implementing advanced atomistic simulation techniques using interatomic potentials and forces calculated by an external driver code. While the original version of the code[1] was developed with a focus on path integral molecular dynamics techniques, this second release of i-PI not only includes several new advanced path integral methods, but also offers other classes of algorithms. In other words, i-PI is moving towards becoming a universal force engine that is both modular and tightly coupled to the driver codes that evaluate the potential energy surface and its derivatives. Copyright © 2018, The Authors. All rights reserved.

关键词： Molecular dynamics

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Controlling the Error on Target Motion through Real-time Mesh Adaptation: Applications to Deep Brain Stimulation

arXiv

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arXiv 2017年

作者： Bui, Huu Phuoc Tomar, Satyendra Courtecuisse, Hadrien Audette, Michel Cotin, Stéphane Bordas, Stéphane P.A. Institute of Computational Engineering University of Luxembourg Faculty of Sciences Communication and Technology Luxembourg University of Strasbourg CNRS ICube Strasbourg France Department of Modeling Simulation and Visualization Engineering Old Dominion University Norfolk United States Inria Nancy-Grand Est Villers-lès-Nancy France Institute of Mechanics and Advanced Materials School of Engineering Cardiff University United Kingdom Intelligent Systems for Medicine Laboratory University of Western Australia Perth Australia

We present an error-controlled mesh refinement procedure for needle insertion simulation and apply it to the simulation of electrode implantation for deep brain stimulation, including brain shift. Our approach enables to control the error in the computation of the displacement and stress fields around the needle tip and needle shaft by suitably refining the mesh, whilst maintaining a coarser mesh in other parts of the domain. We demonstrate through academic and practical examples that our approach increases the accuracy of the displacement and stress fields around the needle without increasing the computational expense. This enables real-time simulations. The proposed methodology has direct implications to increase the accuracy and control the computational expense of the simulation of percutaneous procedures such as biopsy, brachytherapy, regional anesthesia, or cryotherapy and can be essential to the development of robotic guidance. Copyright © 2017, The Authors. All rights reserved.

关键词： Finite element method

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26th Annual computational Neuroscience Meeting (CNS*2017): Part 3 Antwerp, Belgium. 15-20 July 2017 Abstracts

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BMC NEUROSCIENCE 2017年第SUPPL 1期18卷 95-176页

作者： [Anonymous] Department of Neuroscience Yale University New Haven CT 06520 USA Department Physiology & Pharmacology SUNY Downstate Brooklyn NY 11203 USA NYU School of Engineering 6 MetroTech Center Brooklyn NY 11201 USA Departament de Matemàtica Aplicada Universitat Politècnica de Catalunya Barcelona 08028 Spain Institut de Neurobiologie de la Méditerrannée (INMED) INSERM UMR901 Aix-Marseille Univ Marseille France Center of Neural Science New York University New York NY USA Aix-Marseille Univ INSERM INS Inst Neurosci Syst Marseille France Laboratoire de Physique Théorique et Modélisation CNRS UMR 8089 Université de Cergy-Pontoise 95300 Cergy-Pontoise Cedex France Department of Mathematics and Computer Science ENSAT Abdelmalek Essaadi’s University Tangier Morocco Laboratory of Natural Computation Department of Information and Electrical Engineering and Applied Mathematics University of Salerno 84084 Fisciano SA Italy Department of Medicine University of Salerno 84083 Lancusi SA Italy Dipartimento di Fisica Università degli Studi Aldo Moro Bari and INFN Sezione Di Bari Italy Data Analysis Department Ghent University Ghent Belgium Coma Science Group University of Liège Liège Belgium Cruces Hospital and Ikerbasque Research Center Bilbao Spain BIOtech Department of Industrial Engineering University of Trento and IRCS-PAT FBK 38010 Trento Italy Department of Data Analysis Ghent University Ghent 9000 Belgium The Wellcome Trust Centre for Neuroimaging University College London London WC1N 3BG UK Department of Electronic Engineering NED University of Engineering and Technology Karachi Pakistan Blue Brain Project École Polytechnique Fédérale de Lausanne Lausanne Switzerland Departement of Mathematics Swansea University Swansea Wales UK Laboratory for Topology and Neuroscience at the Brain Mind Institute École polytechnique fédérale de Lausanne Lausanne Switzerland Institute of Mathematics University of Aberdeen Aberdeen Scotland UK Department of Integrativ

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26th Annual computational Neuroscience Meeting (CNS*2017) of the Organization for computational Neuroscience Antwerp, Belgium, July 15-20, 2017

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BMC NEUROSCIENCE 2017年第SUPPL 1期18卷 59-59页

作者： [Anonymous] Indiana University Purdue University Indianapolis Indianapolis IN 46032 USA Stark Neurosciences Research Institute Indiana University School of Medicine Indianapolis IN 46032 USA Department of Mathematics East Carolina University Greenville NC 27858 USA Jülich Supercomputing Centre Forschungszentrum Jülich 52425 Jülich Germany Future Systems Swiss National Supercomputing Centre 8092 Zurich Switzerland User Engagement and Support Swiss National Supercomputing Centre 6900 Lugano Switzerland Institut de Neurosciences des Systèmes Aix Marseille Univ 13005 Marseille France Simulation Lab Neuroscience Forschungszentrum Jülich Jülich Germany Department of Experimental Psychology Ghent University 9000 Ghent Belgium Donders Center for Cognitive Neuroimaging Radboud University 6525HR Nijmegen The Netherlands Department of Electrical Computer and Energy Engineering University of Colorado Boulder CO 80309 USA Department of Neurosurgery Johns Hopkins School of Medicine Baltimore MD 21287 USA Department of Neurology Johns Hopkins School of Medicine Baltimore MD 21287 USA Department of Otolaryngology Johns Hopkins School of Medicine Baltimore MD 21287 USA INSERM U968 Paris France Sorbonne Universités UPMC University Paris 06 UMR_S 968 Institut de la Vision Paris France CNRS UMR_7210 Paris France Department of Computer Architecture and Technology University of Granada (CITIC) Granada Spain Sorbonne Universités UPMC Univ Paris 06 INSERM CNRS Institut de la Vision Paris France Department of Adaptive Machine Systems Osaka University Osaka Japan Department of Computer Science University of Cergy-Pontoise Cergy-Pontoise France Department of Physics and Astronomy College of Charleston Charleston SC 29424 USA School of Physics Faculty of Science University of Sydney Sydney NSW 2006 Australia Center of Excellence for Integrative Brain Function Australian Research Council Sydney Australia Max Planck Institute for Human Cognitive and Brain Sciences Saxony Lei

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Optomechanical Control of Quantum Yield inTrans–CisUltrafast Photoisomerization of a Retinal Chromophore Model

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Angewandte Chemie 2017年第14期129卷

作者： Alessio Valentini Daniel Rivero Felipe Zapata Cristina García‐Iriepa Marco Marazzi Raúl Palmeiro Ignacio Fdez. Galván Diego Sampedro Massimo Olivucci Luis Manuel Frutos Department of Analytical Chemistry Physical Chemistry and Chemical Engineering University of Alcalá Ctra. A2 Km 33 6 28871 Alcalá de Henares Spain Department of Biotechnology Chemistry and Pharmacy University of Siena via A. Moro 2 53100 Siena Italy Departamento de Química Centro de Investigación en Síntesis Química (CISQ) University of La Rioja Madre de Dios 53 26006 Logroño Spain Theory-Modeling-Simulation SRSMC Université de Lorraine-Nancy Vandoeuvre-lès-Nancy Nancy France Theory-Modeling-Simulation SRSMC CNRS SRSMC Boulevard des Aiguillettes Vandoeuvre-lès-Nancy France Department of Chemistry-Ångström Uppsala Center for Computational Chemistry–UC3 Uppsala University Box 518 75120 Uppsala Sweden Department of Chemistry Bowling Green State University Bowling Green OH 43403 USA USIAS and Institut de Physique et Chimie des Matériaux de Strasbourg Université de Strasbourg-CNRS 67034 Strasbourg France

The quantum yield of a photochemical reaction is one of the most fundamental quantities in photochemistry, as it measures the efficiency of the transduction of light energy into chemical energy. Nature has evolved photoreceptors in which the reactivity of a chromophore is enhanced by its molecular environment to achieve high quantum yields. The retinal chromophore sterically constrained inside rhodopsin proteins represents an outstanding example of such a control. In a more general framework, mechanical forces acting on a molecular system can strongly modify its reactivity. Herein, we show that the exertion of tensile forces on a simplified retinal chromophore model provokes a substantial and regular increase in the trans ‐to‐ cis photoisomerization quantum yield in a counterintuitive way, as these extension forces facilitate the formation of the more compressed cis photoisomer. A rationale for the mechanochemical effect on this photoisomerization mechanism is also proposed.

关键词： Halbklassische Dynamik Mechanochemie Photoisomerisierung Quantenausbeute Retinal-Modelle

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An approach to describe arbitrary transition curves in an IFC-based alignment product data model

An approach to describe arbitrary transition curves in an IF...

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2014 International Conference on Computing in Civil and Building engineering

作者： Amann, J. Flurl, M. Jubierre, J.R. Borrmann, A. Department of Computational Modeling and Simulation Faculty of Civil Geo and Environmental Engineering Technische Universität München P.O. Box 80333 Munich Germany

ISBN: (纸本)9780784413616

Open standards for infrastructure based on Industry Foundation Classes (IFC) are mainly developed by the open INFRA initiative of the building Smart organization. Recently, several proposals for alignment models emerged with the development of the upcoming IFC 5 standard that, in particular, targets infrastructure projects such as roads, bridges and tunnel buildings. A common drawback of all of these proposals is their limited description of arbitrary transition curves. For instance, in all proposed alignment models, there are some missing types of transition curves or different parameters are suggested to describe a certain transition curve type. Designing a neutral data format that satisfies all stakeholders in an international context is, therefore, difficult. A novel approach to describe transition curves based on the Industry Foundation Classes Programming Language (IFCPL) is described and its integration into an IFC-based alignment model is shown to avoid these problems. © ASCE 2014.

关键词： TRANSITION CURVES INTERNAL FISSION COUNTER INFRASTRUCTURE Open Standard

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