检索结果-内蒙古大学图书馆

computational Identification and Experimental Demonstration of High-Performance Methane Sorbents

学校读者我要写书评

暂无评论

Angewandte Chemie 2022年第25期134卷

作者： Dr. Karabi Nath Dr. Alauddin Ahmed Prof. Dr. Donald J. Siegel Prof. Dr. Adam J. Matzger Department of Chemistry and Macromolecular Science and Engineering Program University of Michigan 930 North University Avenue Ann Arbor MI 48109 USA Mechanical Engineering Department University of Michigan Ann Arbor MI 48109 USA Materials Science and Engineering Applied Physics Program and University of Michigan Energy Institute University of Michigan Ann Arbor MI 48109 USA Current address: Walker Department of Mechanical Engineering Texas Materials Institute and Oden Institute for Computational Engineering and Sciences University of Texas at Austin 204 E. Dean Keeton Street ETC II 5.160 Austin TX 78712-1591 USA

Remarkable methane uptake is demonstrated experimentally in three metal-organic frameworks (MOFs) identified by computational screening: UTSA-76, UMCM-152 and DUT-23-Cu. These MOFs outperform the benchmark sorbent, HKUST-1, both volumetrically and gravimetrically, under a pressure swing of 80 to 5 bar at 298 K. Although high uptake at elevated pressure is critical for achieving this performance, a low density of high-affinity sites (coordinatively unsaturated metal centers) also contributes to a more complete release of stored gas at low pressure. The identification of these MOFs facilitates the efficient storage of natural gas via adsorption and provides further evidence of the utility of computational screening in identifying overlooked sorbents.

关键词： computational Screening Deliverable Capacity Interatomic Potentials Metal Organic Framework (MOF) Methane Storage

Deep neural network for Wannier function centers

学校读者我要写书评

暂无评论

arXiv 2019年

作者： Zhang, Linfeng Chen, Mohan Wu, Xifan Wang, Han Weinan, E. Car, Roberto Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States CAPT HEDPS College of Engineering Peking University Beijing100871 China Department of Physics Temple University PhiladelphiaPA19122 United States Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Beijing Institute of Big Data Research Beijing100871 China Department of Chemistry Department of Physics Program in Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States

We introduce a deep neural network (DNN) model that assigns the position of the centers of the electronic charge in the snapshots of a molecular dynamics trajectory. The electronic centers are uniquely specified by the unitary transformation that maps the occupied eigenstates onto maximally localized Wannier functions. In combination with deep potential molecular dynamics, a DNN approach to model the atomic potential energy surface at the ab initio density functional level of theory, the scheme makes possible to predict the dielectric properties of insulators for samples and trajectories inaccessible to direct ab initio simulation, without loss of accuracy. As an example, we report calculations of the infrared absorption spectra of light and heavy water at a dispersion inclusive hybrid functional level of theory, finding good agreement with experiment. Extensions to other spectroscopies, like Raman and sum frequency generation, are discussed. Copyright © 2019, The Authors. All rights reserved.

关键词： Quantum chemistry

Phase selection and intermittency of exciton-polariton condensates in one-dimensional periodic structures

学校读者我要写书评

暂无评论

Physical Review A 2019年第2期100卷 023609-023609页

作者： Sukjin Yoon Meng Sun Yuri G. Rubo Ivan G. Savenko Center for Theoretical Physics of Complex Systems Institute for Basic Science Daejeon 34126 Korea School of Computational Sciences Korea Institute for Advanced Study Seoul 02455 Korea Basic Science Program Korea University of Science and Technology Daejeon 34113 Korea Instituto de Energías Renovables Universidad Nacional Autónoma de México Temixco Morelos 62580 Mexico

An exciton-polariton condensate loaded in a single active miniband in a one-dimensional microcavity wire with a complex-valued periodic potential changes its state with an increase of the polariton-polariton repulsion. This effect depends on the type of the single-particle dispersion of the miniband, which can be fine tuned by the real and imaginary components of the potential. As a result, the condensate can be formed in a zero state, π state, or mixed state of spatiotemporal intermittency, depending on the shape of the miniband, strength of interparticle interaction, and distribution of gain in the system. The change of the condensate wave function with increasing interaction takes place by proliferation of dark solitons, which are the building blocks of the new condensate phase. We show that, in general, the interacting polaritons are not condensed in the state with minimal losses, nor do they accumulate in the state with a well-defined wave vector.

关键词： Exciton polariton Light-matter interaction Open quantum systems & decoherence Semiconductor microcavities Spatiotemporal chaos Polariton condensate

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

学校读者我要写书评

暂无评论

Physical Review A 2019年第1期100卷 012505-012505页

作者： Kushantha P. K. Withanage Sharmin Akter Chandra Shahi Rajendra P. Joshi Carlos Diaz Yoh Yamamoto Rajendra Zope Tunna Baruah John P. Perdew Juan E. Peralta Koblar A. Jackson Physics Department and Science of Advanced Materials Program Central Michigan University Mount Pleasant Michigan 48859 USA Computational Science Program University of Texas at El Paso El Paso Texas 79968 USA Physics Department Temple University Philadelphia Pennsylvania 19122 USA Physics Department University of Texas at El Paso El Paso Texas 79968 USA Chemistry Department Temple University Philadelphia Pennsylvania 19122 USA

The static electric dipole polarizability of a system is a measure of the binding of its electrons. In density functional theory calculations, this binding is weakened by the presence of unphysical self-interaction in the density functional approximation (DFA), leading to overestimates of polarizabilities. To investigate this systematically we compare polarizabilities for the atoms from H to Ar and their anions and cations calculated in several DFAs and the corresponding self-interaction-corrected (SIC) DFAs with experiment and with high-level quantum chemistry reference values. The SIC results are obtained using the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method. Removing self-interaction generally leads to smaller polarizabilities that agree significantly better with reference values. We find that FLO-SIC improves the performance of the local spin density approximation and the generalized gradient approximation (GGA) for polarizabilities to a quality that is comparable to so-called rung 4 functionals, but slightly degrades the performance of the strongly constrained and appropriately normed meta-GGA functional.

关键词： Atomic & molecular structure Electric polarization Electronic structure of atoms & molecules First-principles calculations Density functional theory Electronic structure

Knowledge-based biomedical data science 2019

学校读者我要写书评

暂无评论

arXiv 2019年

作者： Callahan, Tiffany J. Pielke-Lombardo, Harrison Tripodi, Ignacio J. Hunter, Lawrence E. Computational Bioscience Program Department of Pharmacology University of Colorado Denver Anschutz Medical Campus AuroraCO United States Computer Science University of Colorado Boulder BoulderCO United States

Knowledge-based biomedical data science (KBDS) involves the design and implementation of computer systems that act as if they knew about biomedicine. Such systems depend on formally represented knowledge in computer systems, often in the form of knowledge graphs. Here we survey the progress in the last year in systems that use formally represented knowledge to address data science problems in both clinical and biological domains, as well as on approaches for creating knowledge graphs. Major themes include the relationships between knowledge graphs and machine learning, the use of natural language processing, and the expansion of knowledge-based approaches to novel domains, such as Chinese Traditional Medicine and biodiversity. Copyright © 2019, The Authors. All rights reserved.

关键词： Semantic Web

Non-local corrections to the typical medium theory of Anderson localization

学校读者我要写书评

暂无评论

arXiv 2021年

作者： Terletska, Hanna Moilanen, A. Tam, K.-M. Zhang, Y. Wang, Y. Eisenbach, M. Vidhyadhiraja, N.S. Chioncel, L. Moreno, J. Department of Physics & Astronomy Computational Science Program Middle Tennessee State University MurfreesboroTN37132 United States Department of Physics & Astronomy Louisiana State University Baton RougeLA70803 United States Center for Computation & Technology Louisiana State University Baton RougeLA70803 United States Kavli Institute for Theoretical Sciences University of the Chinese Academy of Sciences Beijing100190 China Pittsburgh Supercomputing Center Carnegie Mellon University PA15213 United States Center for Computational Sciences Oak Ridge National Laboratory Oak RidgeTN37831 United States Theoretical Sciences Unit Jawaharlal Nehru Centre for Advanced Scientific Research Bangalore India Theoretical Physics III Center for Electronic Correlations and Magnetism Institute of Physics University of Augsburg Augsburg Center for Innovative Technologies University of Augsburg AugsburgD-86135 Germany

We use the recently developed finite cluster typical medium approach to study the Anderson localization transition in three dimensions. Applying our method to the box and binary alloy disorder distributions, we find a fast convergence with the cluster size. We demonstrate the importance of the typical medium environment and the non-local spatial correlations for the proper characterization of the localization transition. As the cluster size increases, our typical medium cluster method recovers the correct critical disorder strength for the transition. Our findings highlight the importance of the non-local cluster corrections for capturing the localization behavior of the mobility edge trajectories. Our results demonstrate that the typical medium cluster approach developed here provides a consistent and systematic description of the Anderson localization transition in the framework of the effective medium embedding schemes. © 2021, CC BY.

关键词： Cluster analysis

Estimating international trade status of countries from global liner shipping networks

学校读者我要写书评

暂无评论

arXiv 2020年

作者： Xu, Mengqiao Pan, Qian Xia, Haoxiang Masuda, Naoki School of Economics and Management Dalian University of Technology No. 2 Linggong Road Ganjingzi District Dalian City Liaoning Province116024 China Department of Mathematics University at Buffalo BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program University at Buffalo State University of New York BuffaloNY14260-5030 United States

Maritime shipping is a backbone of international trade and thus the world economy. Vessels travel from a port of one country to another on networks of ports to carry cargos, which contribute to countries’ international trade values. We hypothesize that ports that involve transshipment activities serve as a third-party middleman to mediate trade between two foreign countries and contribute to the corresponding country's status in international trade. We test this hypothesis using a port-level data set of global liner shipping services. We propose two indices that quantify the importance of countries in the global liner shipping network and show that they explain a large amount of variation in the international trade value and related measures of individual countries. These results support a long-standing view in maritime economics, which has yet been directly tested, that countries that are strongly integrated into the global maritime transportation network have enhanced access to global markets and trade opportunities. Copyright © 2020, The Authors. All rights reserved.

关键词： International trade

The JCMT SCUBA-2 Survey of the James Webb Space Telescope North Ecliptic Pole Time-Domain Field

学校读者我要写书评

暂无评论

arXiv 2023年

作者： Hyun, Minhee Im, Myungshin Smail, Ian R. Cotton, William D. Birkin, Jack E. Kikuta, Satoshi Shim, Hyunjin Willmer, Christopher N.A. Condon, James J. Windhorst, Rogier A. Cohen, Seth H. Jansen, Rolf A. Ly, Chun Matsuda, Yuichi Fazio, Giovanni G. Swinbank, A.M. Yan, Haojing Korea Astronomy and Space Science Institute 776 Daedeok-daero Yuseong-gu Daejeon34055 Korea Republic of SNU Astronomy Research Center Astronomy Program Department of Physics & Astronomy Seoul National University 1 Gwanak-ro Gwanak-gu Seoul08826 Korea Republic of Centre for Extragalactic Astronomy Department of Physics Durham University South Road DurhamDH1 3LE United Kingdom National Radio Astronomy Observatory 520 Edgemont Road CharlottesvilleVA22903 United States Center for Computational Sciences University of Tsukuba Ten-nodai 1-1-1 Tsukuba Ibaraki305-8577 Japan Department of Earth Science Education Kyungpook National University 80 Daehak-ro Buk-gu Daegu41566 Korea Republic of Steward Observatory University of Arizona 933 North Cherry Avenue TucsonAZ85721 United States School of Earth & Space Exploration Arizona State University TempeAZ85287-1404 United States National Astronomical Observatory of Japan Mitaka Japan Center for Astrophysics Harvard & Smithsonian 60 Garden Street MS-65 CambridgeMA02138-1516 United States Department of Physics and Astronomy University of Missouri ColumbiaMO65211 United States

The James Webb Space Telescope Time-Domain Field (JWST-TDF) is an ∼14′ diameter field near the North Ecliptic Pole that will be targeted by one of the JWST Guaranteed Time Observations programs. Here, we describe our James Clerk Maxwell Telescope SCUBA-2 850 μm imaging of the JWST-TDF and present the submillimeter source catalog and properties. We also present a catalog of radio sources from Karl J. Jansky Very Large Array 3 GHz observations of the field. These observations were obtained to aid JWSTs study of dust-obscured galaxies that contribute significantly to cosmic star formation at high redshifts. Our deep 850 μm map covers the JWST-TDF at a noise level of σ850mm = 1.0 mJy beam−1, detecting 83/31 sources in the main/supplementary signal-to-noise ratio (S/N > 4 / S/N = 3.5–4) sample, respectively. The 3 GHz observations cover a 24′ diameter field with a 1σ noise of 1 μJy beam−1 at a 0 7 FWHM. We identified eighty-five 3 GHz counterparts to sixty-six 850 μm sources and then matched these with multiwavelength data from the optical to the mid-infrared wave bands. We performed spectral energy distribution fitting for 61 submillimeter galaxies (SMGs) matched with optical/near-infrared data, and found that SMGs at S/N > 4 have a median value of zphot = 2.22 ± 0.12, star formation rates of 300 ± 40 Me yr−1 (Chabrier initial mass function), and typical cold dust masses of 5.9 ± 0.7 × 108 Me, in line with bright SMGs from other surveys. The large cold dust masses indicate correspondingly large cool gas masses, which we suggest are a key factor necessary to drive the high star formation rates seen in this population. © 2023, CC BY.

关键词： Galaxies

White Paper on Enabling Global Image Data Sharing in the Life sciences

学校读者我要写书评

暂无评论

arXiv 2024年

作者： Bajcsy, Peter Bhattiprolu, Sreenivas Börner, Katy Cimini, Beth A. Collinson, Lucy Ellenberg, Jan Fiolka, Reto Giger, Maryellen Goscinski, Wojtek Hartley, Matthew Hotaling, Nathan Horwitz, Rick Jug, Florian Kreshuk, Anna Lundberg, Emma Mathur, Aastha Narayan, Kedar Onami, Shuichi Plant, Anne L. Prior, Fred Swedlow, Jason Taylor, Adam Keppler, Antje National Institute of Standards and Technology GaithersburgMD20899 United States ZEISS Microscopy Customer Center DublinCA94568 United States Intelligent Systems Engineering Indiana University BloomingtonIN47408 United States Imaging Platform Broad Institute CambridgeMA United States Electron Microscopy Science Technology Platform Francis Crick Institute 1 Midland Road LondonNW1 1AT United Kingdom European Molecular Biology Laboratory Heidelberg Germany Lyda Hill Department of Bioinformatics UT Southwestern Medical Center DallasTX United States Department of Radiology and Committee on Medical Physics University of Chicago ChicagoIL United States National Imaging Facility Brisbane Australia European Molecular Biology Laboratory European Bioinformatics Institute Hinxton Cambridge United Kingdom National Center for Advancing Translational Science National Institutes of Health Rockville United States Allen Institute for Cell Science Seattle United States Fondazione Human Technopole Milan Italy Stanford University California US and SciLifeLab KTH Royal Institute of Technology Stockholm Sweden Center for Molecular Microscopy Center for Cancer Research National Cancer Institute National Institutes of Health BethesdaMD20892 United States Cancer Research Technology Program Frederick National Laboratory for Cancer Research FrederickMD21702 United States RIKEN Center for Biosystems Dynamics Research Kobe Japan Department of Biomedical Informatics Department of Radiology University of Arkansas for Medical Sciences Little RockAR72205 United States Divisions of Computational Biology and Molecular Cell and Developmental Biology University of Dundee United Kingdom Sage Bionetworks SeattleWA United States

Coordinated collaboration is essential to realize the added value of and infrastructure requirements for global image data sharing in the life sciences. In this White Paper, we take a first step at presenting some of the most common use cases as well as critical/emerging use cases of (including the use of artificial intelligence for) biological and medical image data, which would benefit tremendously from better frameworks for sharing (including technical, resourcing, legal, and ethical aspects). In the second half of this paper, we paint an ‘ideal world scenario’ for how global image data sharing could work and benefit all life sciences and beyond. As this is still a long way off, we conclude by suggesting several concrete measures directed toward our institutions, existing imaging communities and data initiatives, and national funders, as well as publishers. Our vision is that within the next ten years, most researchers in the world will be able to make their datasets openly available and use quality image data of interest to them for their research and benefit. This paper is published in parallel with a companion White Paper entitled "Harmonizing the Generation and Pre-publication Stewardship of FAIR Image Data", which addresses challenges and opportunities related to producing well-documented and high-quality image data that is ready to be shared. The driving goal is to address remaining challenges and democratize access to everyday practices and tools for a spectrum of biomedical researchers, regardless of their expertise, access to resources, and geographical location. © 2024, CC BY-NC-SA.

关键词：