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arXiv 2017年

作者： Santra, Biswajit Shneider, Mikhail N. Car, Roberto Department of Chemistry Princeton University PrincetonNJ08544 United States Mechanical and Aerospace Engineering Department Princeton University PrincetonNJ08544 United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

We report a theoretical analysis showing that Rayleigh scattering could be used to monitor the growth of nanoparticles under arc discharge conditions. We compute the Rayleigh scattering cross sections of the nanoparticles by combining light scattering theory for gas-particle mixtures with calculations of the dynamic electronic polarizability of the nanoparticles. We find that the resolution of the Rayleigh scattering probe is adequate to detect nanoparticles as small as C60 at the expected concentrations of synthesis conditions in the arc periphery. Larger asymmetric nanoparticles would yield brighter signals, making possible to follow the evolution of the growing nanoparticle population from the evolution of the scattered intensity. Observable spectral features include characteristic resonant behaviour, shape-dependent depolarization ratio, and mass-dependent line shape. Direct observation of nanoparticles in the early stages of growth with unobtrusive laser probes should give insight on the particle formation mechanisms and may lead to better-controlled synthesis protocols. Copyright © 2017, The Authors. All rights reserved.

关键词： Rayleigh scattering

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Gene expression imputation across multiple brain regions provides insights into schizophrenia risk (vol 51, pg 659, 2019)

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NATURE GENETICS 2019年第6期51卷 1068-1068页

作者： Huckins, Laura M. Dobbyn, Amanda Ruderfer, Douglas M. Hoffman, Gabriel Wang, Weiqing Pardinas, Antonio F. Rajagopal, Veera M. Als, Thomas D. Nguyen, Hoang T. Girdhar, Kiran Boocock, James Roussos, Panos Fromer, Menachem Kramer, Robin Domenici, Enrico Gamazon, Eric R. Purcell, Shaun Demontis, Ditte Borglum, Anders D. Walters, James T. R. O'Donovan, Michael C. Sullivan, Patrick Owen, Michael J. Devlin, Bernie Sieberts, Solveig K. Cox, Nancy J. Im, Hae Kyung Sklar, Pamela Stahl, Eli A. Pamela Sklar Division of Psychiatric Genomics Icahn School of Medicine at Mount Sinai New York NY USA Department of Genetics and Genomics Icahn School of Medicine at Mount Sinai New York NY USA Department of Psychiatry Icahn School of Medicine at Mount Sinai New York NY USA Icahn Institute for Genomics and Multiscale Biology Icahn School of Medicine at Mount Sinai New York NY USA Vanderbilt University Medical Center Nashville TN USA MRC Centre for Neuropsychiatric Genetics and Genomics Cardiff University Cardiff UK Department of Biomedicine Aarhus University Aarhus Denmark The Lundbeck Foundation Initiative for Integrative Psychiatric Research iPSYCH Denmark Center for Integrative Sequencing Aarhus University Aarhus Denmark Department of Human Genetics David Geffen School of Medicine University of California Los Angeles Los Angeles CA USA Human Brain Collection Core National Institute of Mental Health Bethesda MD USA Laboratory of Neurogenomic Biomarkers Centre for Integrative Biology (CIBIO) University of Trento Trento Italy Clare Hall University of Cambridge Cambridge UK University of North Carolina at Chapel Hill Chapel Hill NC USA Karolinska Institutet Stockholm Sweden Department of Psychiatry University of Pittsburgh Pittsburgh PA USA Systems Biology Sage Bionetworks Seattle WA USA Section of Genetic Medicine Department of Medicine University of Chicago Chicago IL USA Integrated Technology Research Laboratories Pharmaceutical Research Division Takeda Pharmaceutical Company Limited Fujisawa Japan Neuropsychiatry Section Department of Psychiatry Perelman School of Medicine University of Pennsylvania Philadelphia PA USA Neuropsychiatric Signaling Program Department of Psychiatry Perelman School of Medicine University of Pennsylvania Philadelphia PA USA Psychiatry JJ Peters Virginia Medical Center Bronx NY USA Department of Neuroscience Icahn School of Medicine at Mount Sinai New York New York NY USA Friedman Brain Institute

Transcriptomic imputation approaches combine eQTL reference panels with large-scale genotype data in order to test associations between disease and gene expression. These genic associations could elucidate signals in complex genome-wide association study (GWAS) loci and may disentangle the role of different tissues in disease development. We used the largest eQTL reference panel for the dorso-lateral prefrontal cortex (DLPFC) to create a set of gene expression predictors and demonstrate their utility. We applied DLPFC and 12 GTEx-brain predictors to 40,299 schizophrenia cases and 65,264 matched controls for a large transcriptomic imputation study of schizophrenia. We identified 413 genic associations across 13 brain regions. Stepwise conditioning identified 67 non-MHC genes, of which 14 did not fall within previous GWAS loci. We identified 36 significantly enriched pathways, including hexosaminidase-A deficiency, and multiple porphyric disorder pathways. We investigated developmental expression patterns among the 67 non-MHC genes and identified specific groups of pre- and postnatal expression.

关键词： Gene expression Genome-wide association studies Schizophrenia Transcriptomics

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Characterization of maximally random jammed sphere packings. II. Correlation functions and density fluctuations

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Physical Review E 2016年第2期94卷 022152-022152页

作者： Michael A. Klatt Salvatore Torquato Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

In the first paper of this series, we introduced Voronoi correlation functions to characterize the structure of maximally random jammed (MRJ) sphere packings across length scales. In the present paper, we determine a variety of different correlation functions that arise in rigorous expressions for the effective physical properties of MRJ sphere packings and compare them to the corresponding statistical descriptors for overlapping spheres and equilibrium hard-sphere systems. Such structural descriptors arise in rigorous bounds and formulas for effective transport properties, diffusion and reactions constants, elastic moduli, and electromagnetic characteristics. First, we calculate the two-point, surface-void, and surface-surface correlation functions, for which we derive explicit analytical formulas for finite hard-sphere packings. We show analytically how the contact Dirac delta function contribution to the pair correlation function g2(r) for MRJ packings translates into distinct functional behaviors of these two-point correlation functions that do not arise in the other two models examined here. Then we show how the spectral density distinguishes the MRJ packings from the other disordered systems in that the spectral density vanishes in the limit of infinite wavelengths; i.e., these packings are hyperuniform, which means that density fluctuations on large length scales are anomalously suppressed. Moreover, for all model systems, we study and compute exclusion probabilities and pore size distributions, as well as local density fluctuations. We conjecture that for general disordered hard-sphere packings, a central limit theorem holds for the number of points within an spherical observation window. Our analysis links problems of interest in material science, chemistry, physics, and mathematics. In the third paper of this series, we will evaluate bounds and estimates of a host of different physical properties of the MRJ sphere packings that are based on the structural

关键词： Jamming

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Critical slowing down and hyperuniformity on approach to jamming

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Physical Review E 2016年第1期94卷 012902-012902页

作者： Steven Atkinson Ge Zhang Adam B. Hopkins Salvatore Torquato Department of Chemistry Department of Physics Princeton Center for Theoretical Science Program of Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

Hyperuniformity characterizes a state of matter that is poised at a critical point at which density or volume-fraction fluctuations are anomalously suppressed at infinite wavelengths. Recently, much attention has been given to the link between strict jamming (mechanical rigidity) and (effective or exact) hyperuniformity in frictionless hard-particle packings. However, in doing so, one must necessarily study very large packings in order to access the long-ranged behavior and to ensure that the packings are truly jammed. We modify the rigorous linear programming method of Donev et al. [J. Comput. Phys. 197, 139 (2004)] in order to test for jamming in putatively collectively and strictly jammed packings of hard disks in two dimensions. We show that this rigorous jamming test is superior to standard ways to ascertain jamming, including the so-called “pressure-leak” test. We find that various standard packing protocols struggle to reliably create packings that are jammed for even modest system sizes of N≈103 bidisperse disks in two dimensions; importantly, these packings have a high reduced pressure that persists over extended amounts of time, meaning that they appear to be jammed by conventional tests, though rigorous jamming tests reveal that they are not. We present evidence that suggests that deviations from hyperuniformity in putative maximally random jammed (MRJ) packings can in part be explained by a shortcoming of the numerical protocols to generate exactly jammed configurations as a result of a type of “critical slowing down” as the packing's collective rearrangements in configuration space become locally confined by high-dimensional “bottlenecks” from which escape is a rare event. Additionally, various protocols are able to produce packings exhibiting hyperuniformity to different extents, but this is because certain protocols are better able to approach exactly jammed configurations. Nonetheless, while one should not generally expect exact hyperuniformity for d

关键词： Granular materials Packing & jamming problems

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Hyperuniformity and its generalizations

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Physical Review E 2016年第2期94卷 022122-022122页

作者： Salvatore Torquato Department of Chemistry Department of Physics Princeton Center for Theoretical Science Program of Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

Disordered many-particle hyperuniform systems are exotic amorphous states of matter that lie between crystal and liquid: They are like perfect crystals in the way they suppress large-scale density fluctuations and yet are like liquids or glasses in that they are statistically isotropic with no Bragg peaks. These exotic states of matter play a vital role in a number of problems across the physical, mathematical as well as biological sciences and, because they are endowed with novel physical properties, have technological importance. Given the fundamental as well as practical importance of disordered hyperuniform systems elucidated thus far, it is natural to explore the generalizations of the hyperuniformity notion and its consequences. In this paper, we substantially broaden the hyperuniformity concept along four different directions. This includes generalizations to treat fluctuations in the interfacial area (one of the Minkowski functionals) in heterogeneous media and surface-area driven evolving microstructures, random scalar fields, divergence-free random vector fields, and statistically anisotropic many-particle systems and two-phase media. In all cases, the relevant mathematical underpinnings are formulated and illustrative calculations are provided. Interfacial-area fluctuations play a major role in characterizing the microstructure of two-phase systems (e.g., fluid-saturated porous media), physical properties that intimately depend on the geometry of the interface, and evolving two-phase microstructures that depend on interfacial energies (e.g., spinodal decomposition). In the instances of random vector fields and statistically anisotropic structures, we show that the standard definition of hyperuniformity must be generalized such that it accounts for the dependence of the relevant spectral functions on the direction in which the origin in Fourier space is approached (nonanalyticities at the origin). Using this analysis, we place some well-known energy spectr

关键词： Amorphous materials Glasses

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Static structural signatures of nearly jammed disordered and ordered hard-sphere packings: Direct correlation function

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Physical Review E 2016年第3期94卷 032902-032902页

作者： Steven Atkinson Frank H. Stillinger Salvatore Torquato Department of Chemistry Department of Physics Princeton Center for Theoretical Science Program of Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

The nonequilibrium process by which hard-particle systems may be compressed into disordered, jammed states has received much attention because of its wide utility in describing a broad class of amorphous materials. While dynamical signatures are known to precede jamming, the task of identifying static structural signatures indicating the onset of jamming have proven more elusive. The observation that compressing hard-particle packings towards jamming is accompanied by an anomalous suppression of density fluctuations (termed “hyperuniformity”) has paved the way for the analysis of jamming as an “inverted critical point” in which the direct correlation function c(r), rather than the total correlation function h(r), diverges. We expand on the notion that c(r) provides both universal and protocol-specific information as packings approach jamming. By considering the degree and position of singularities (discontinuities in the nth derivative) as well as how they are changed by the convolutions found in the Ornstein-Zernike equation, we establish quantitative statements about the structure of c(r) with regards to singularities it inherits from h(r). These relations provide a concrete means of identifying features that must be expressed in c(r) if one hopes to reproduce various details in the pair correlation function accurately and provide stringent tests on the associated numerics. We also analyze the evolution of systems of three-dimensional monodisperse hard spheres of diameter D as they approach ordered and disordered jammed configurations. For the latter, we use the Lubachevsky-Stillinger (LS) molecular dynamics and Torquato-Jiao (TJ) sequential linear programming algorithms, which both generate disordered packings, but can show perceptible structural differences. We identify a short-ranged scaling c(r)∝−1/r as r→0 that accompanies the formation of the delta function at c(D) that indicates the formation of contacts in all cases, and show that this scaling behavior is,

关键词： Jamming

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GROWTH on S190425z: Searching thousands of square degrees to identify an optical or infrared counterpart to a binary neutron star merger with the Zwicky Transient Facility and Palomar Gattini IR

arXiv

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arXiv 2019年

作者： Coughlin, Michael W. Ahumada, Tomás Anand, Shreya De, Kishalay Hankins, Matthew J. Kasliwal, Mansi M. Singer, Leo P. Bellm, Eric C. Andreoni, Igor Cenko, S. Bradley Cooke, Jeff Copperwheat, Christopher M. Dugas, Alison M. Jencson, Jacob E. Perley, Daniel A. Yu, Po-Chieh Bhalerao, Varun Kumar, Harsh Bloom, Joshua S. Anupama, G.C. Ashley, Michael C. B. Bagdasaryan, Ashot Biswas, Rahul Buckley, David A. H. Burdge, Kevin B. Cook, David O. Cromer, John Cunningham, Virginia D'Aì, Antonino Dekany, Richard G. Delacroix, Alexandre Dichiara, Simone Duev, Dmitry A. Dutta, Anirban Feeney, Michael Frederick, Sara Gatkine, Pradip Ghosh, Shaon Goldstein, Daniel A. Golkhou, V. Zach Goobar, Ariel Graham, Matthew J. Hanayama, Hidekazu Horiuchi, Takashi Hung, Tiara Jha, Saurabh W. Kong, Albert K. H. Giomi, Matteo Kaplan, David L. Karambelkar, V.R. Kowalski, Marek Kulkarni, Shrinivas R. Kupfer, Thomas Masci, Frank J. Mazzali, Paolo Moore, Anna M. Mogotsi, Moses Neill, James D. Ngeow, Chow-Choong Martínez-Palomera, Jorge Parola, Valentina La Pavana, M. Ofek, Eran O. Patil, Atharva Sunil Riddle, Reed Rigault, Mickael Rusholme, Ben Serabyn, Eugene Shupe, David L. Sharma, Yashvi Singh, Avinash Sollerman, Jesper Soon, Jamie Staats, Kai Taggart, Kirsty Tan, Hanjie Travouillon, Tony Troja, Eleonora Waratkar, Gaurav Yatsu, Yoichi Division of Physics Mathematics and Astronomy California Institute of Technology PasadenaCA91125 United States Department of Astronomy University of Maryland College ParkMD20742 United States Astrophysics Science Division NASA Goddard Space Flight Center MC 661 GreenbeltMD20771 United States Joint Space-Science Institute University of Maryland College ParkMD20742 United States DIRAC Institute Department of Astronomy University of Washington 3910 15th Avenue NE SeattleWA98195 United States Swinburne University of Technology HawthornVIC3122 Australia Centre for Astrophysics and Supercomputing Swinburne University of Technology HawthornVIC3122 Australia Astrophysics Research Institute Liverpool John Moores University IC2 Liverpool Science Park 146 Brownlow Hill LiverpoolL3 5RF United Kingdom Graduate Institute of Astronomy National Central University 32001 Taiwan Indian Institute of Technology Bombay Powai Mumbai400076 India Department of Astronomy University of California BerkeleyCA94720-3411 United States Indian Institute of Astrophysics II Block Koramangala Bengaluru560034 India School of Physics University of New South Wales SydneyNSW2052 Australia Oskar Klein Centre Department of Physics Stockholm University AlbaNova StockholmSE-106 91 Sweden South African Astronomical Observatory P.O. Box 9 Observatory Cape Town7935 South Africa Southern African Large Telescope Foundation P.O. Box 9 Observatory Cape Town7935 South Africa IPAC California Institute of Technology 1200 E. California Blvd PasadenaCA91125 United States Caltech Optical Observatories California Institute of Technology PasadenaCA91125 United States INAF/IASF-Palermo via Ugo La Malfa 153 PalermoI-90146 Italy Center for Gravitation Cosmology and Astrophysics Department of Physics University of Wisconsin-Milwaukee P.O. Box 413 MilwaukeeWI53201 United States EScience Institute University of Washington SeattleWA98195 United States Ishigakijima As

The third observing run by LVC has brought the discovery of many compact binary coalescences. Following the detection of the first binary neutron star merger in this run (LIGO/Virgo S190425z), we performed a dedicated follow-up campaign with the Zwicky Transient Facility (ZTF) and Palomar Gattini-IR telescopes. The initial skymap of this single-detector gravitational wave (GW) trigger spanned most of the sky observable from Palomar Observatory. Covering 8000 deg2of the initial skymap over the next two nights, corresponding to 46% integrated probability, ZTF system achieved a depth of ≈21 mAB in g- and r-bands. Palomar Gattini-IR covered 2200 square degrees in J-band to a depth of 15.5 mag, including 32% integrated probability based on the initial sky map. The revised skymap issued the following day reduced these numbers to 21% for the Zwicky Transient Facility and 19% for Palomar Gattini-IR. We narrowed 338,646 ZTF transient "alerts" over the first two nights of observations to 15 candidate counterparts. Two candidates, ZTF19aarykkb and ZTF19aarzaod, were particularly compelling given that their location, distance, and age were consistent with the GW event, and their early optical lightcurves were photometrically consistent with that of kilonovae. These two candidates were spectroscopically classified as young core-collapse supernovae. The remaining candidates were ruled-out as supernovae. Palomar Gattini-IR did not identify any viable candidates with multiple detections only after merger time. We demonstrate that even with single-detector GW events localized to thousands of square degrees, systematic kilonova discovery is feasible. Copyright © 2019, The Authors. All rights reserved.

关键词： Merging

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Search for Gravitational Waves Emitted from SN 2023ixf

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The Astrophysical Journal 2025年第2期985卷 183-183页

作者： A. G. Abac R. Abbott I. Abouelfettouh F. Acernese K. Ackley S. Adhicary N. Adhikari R. X. Adhikari V. K. Adkins D. Agarwal M. Agathos M. Aghaei Abchouyeh O. D. Aguiar I. Aguilar L. Aiello A. Ain T. Akutsu S. Albanesi R. A. Alfaidi A. Al-Jodah C. Alléné A. Allocca S. Al-Shammari P. A. Altin S. Alvarez-Lopez A. Amato L. Amez-Droz A. Amorosi C. Amra A. Ananyeva S. B. Anderson W. G. Anderson M. Andia M. Ando T. Andrade N. Andres M. Andrés-Carcasona T. Andrić J. Anglin S. Ansoldi J. M. Antelis S. Antier M. Aoumi E. Z. Appavuravther S. Appert S. K. Apple K. Arai A. Araya M. C. Araya J. S. Areeda L. Argianas N. Aritomi F. Armato N. Arnaud M. Arogeti S. M. Aronson G. Ashton Y. Aso M. Assiduo S. Assis de Souza Melo S. M. Aston P. Astone F. Attadio F. Aubin K. AultONeal G. Avallone S. Babak F. Badaracco C. Badger S. Bae S. Bagnasco E. Bagui J. G. Baier L. Baiotti R. Bajpai T. Baka M. Ball G. Ballardin S. W. Ballmer S. Banagiri B. Banerjee D. Bankar P. Baral J. C. Barayoga B. C. Barish D. Barker P. Barneo F. Barone B. Barr L. Barsotti M. Barsuglia D. Barta A. M. Bartoletti M. A. Barton I. Bartos S. Basak A. Basalaev R. Bassiri A. Basti D. E. Bates M. Bawaj P. Baxi J. C. Bayley A. C. Baylor P. A. Baynard II M. Bazzan V. M. Bedakihale F. Beirnaert M. Bejger D. Belardinelli A. S. Bell V. Benedetto W. Benoit J. D. Bentley M. Ben Yaala S. Bera M. Berbel F. Bergamin B. K. Berger S. Bernuzzi M. Beroiz D. Bersanetti A. Bertolini J. Betzwieser D. Beveridge N. Bevins R. Bhandare U. Bhardwaj R. Bhatt D. Bhattacharjee S. Bhaumik S. Bhowmick A. Bianchi I. A. Bilenko G. Billingsley A. Binetti S. Bini O. Birnholtz S. Biscoveanu A. Bisht M. Bitossi M.-A. Bizouard J. K. Blackburn L. A. Blagg C. D. Blair D. G. Blair F. Bobba N. Bode G. Boileau M. Boldrini G. N. Bolingbroke A. Bolliand L. D. Bonavena R. Bondarescu F. Bondu E. Bonilla M. S. Bonilla A. Bonino R. Bonnand P. Booker A. Borchers V. Boschi S. Bose V. Bossilkov V. Boudart A. Boudon A. Bozzi C. Bradaschia P. R. Brady M. Braglia A. Branch M. Branchesi J. Brandt I. Braun M. Breschi T. B Max Planck Institute for Gravitational Physics (Albert Einstein Institute) D-14476 Potsdam Germany LIGO Laboratory California Institute of Technology Pasadena CA 91125 USA LIGO Hanford Observatory Richland WA 99352 USA Dipartimento di Farmacia Università di Salerno I-84084 Fisciano Salerno Italy INFN Sezione di Napoli I-80126 Napoli Italy University of Warwick Coventry CV4 7AL UK The Pennsylvania State University University Park PA 16802 USA University of Wisconsin-Milwaukee Milwaukee WI 53201 USA Louisiana State University Baton Rouge LA 70803 USA Université catholique de Louvain B-1348 Louvain-la-Neuve Belgium Inter-University Centre for Astronomy and Astrophysics Pune 411007 India Queen Mary University of London London E1 4NS UK Department of Physics and Astronomy Sejong University 209 Neungdong-ro Gwangjin-gu Seoul 143-747 Republic of Korea Instituto Nacional de Pesquisas Espaciais 12227-010 São José dos Campos São Paulo Brazil Stanford University Stanford CA 94305 USA Università di Roma Tor Vergata I-00133 Roma Italy INFN Sezione di Roma Tor Vergata I-00133 Roma Italy Cardiff University Cardiff CF24 3AA UK Universiteit Antwerpen 2000 Antwerpen Belgium Gravitational Wave Science Project National Astronomical Observatory of Japan 2-21-1 Osawa Mitaka City Tokyo 181-8588 Japan Advanced Technology Center National Astronomical Observatory of Japan 2-21-1 Osawa Mitaka City Tokyo 181-8588 Japan INFN Sezione di Torino I-10125 Torino Italy Theoretisch-Physikalisches Institut Friedrich-Schiller-Universität Jena D-07743 Jena Germany Dipartimento di Fisica Università degli Studi di Torino I-10125 Torino Italy SUPA University of Glasgow Glasgow G12 8QQ UK OzGrav University of Western Australia Crawley Western Australia 6009 Australia University Savoie Mont Blanc CNRS Laboratoire d’Annecy de Physique des Particules - IN2P3 F-74000 Annecy France Università di Napoli “Federico II ” I-80126 Napoli Italy OzGrav Australian National University C

We present the results of a search for gravitational-wave transients associated with core-collapse supernova SN 2023ixf, which was observed in the galaxy Messier 101 via optical emission on 2023 May 19, during the LIGO–Virgo–KAGRA 15th Engineering Run. We define a five-day on-source window during which an accompanying gravitational-wave signal may have occurred. No gravitational waves have been identified in data when at least two gravitational-wave observatories were operating, which covered ∼14% of this five-day window. We report the search detection efficiency for various possible gravitational-wave emission models. Considering the distance to M101 (6.7 Mpc), we derive constraints on the gravitational-wave emission mechanism of core-collapse supernovae across a broad frequency spectrum, ranging from 50 Hz to 2 kHz, where we assume the gravitational-wave emission occurred when coincident data are available in the on-source window. Considering an ellipsoid model for a rotating proto-neutron star, our search is sensitive to gravitational-wave energy 1 × 10⁻⁴ M_⊙c² and luminosity 2.6 × 10⁻⁴ M_⊙c² s⁻¹ for a source emitting at 82 Hz. These constraints are around an order of magnitude more stringent than those obtained so far with gravitational-wave data. The constraint on the ellipticity of the proto-neutron star that is formed is as low as 1.08, at frequencies above 1200 Hz, surpassing past results.

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computational Study of Inclusion Complexes Between Omeprazole Enantiomer with Hydroxypropyl-β-Cyclodextrin

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Journal of Physics: Conference Series 2018年第1期1090卷

作者： S Setiadji C D D Sundari B W Nuryadin H Zayyinunnisya R Cahyandari A L Ivansyah Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia. Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia. Department of Physics Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia. Department of Mathematics Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia. Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia

computational study of inclusion complexes between R/S-omeprazole as Proton Pump Inhibitor (PPI) compound with hydroxypropyl-β-cyclodextrin in three of its dimeric structure configurations (head to head, head to tail and tail to tail) has been carried out. All calculations were performed using PM3 quantum semiempirical method. computational results showed that total binding energy (BE) of R-omeprazole complex is more exothermic than total binding energy of S-omeprazole complex. The calculated binding energy of R-omeprazole complex was -74.65 kcal/mol, while for S-omeprazole complex was -64.09 kcal/mol. This results indicate that R-omeprazole inclusion complex has higher stability compared to S-omeprazole inclusion complex. The value of ΔH, ΔS, and ΔG for R-omeprazole inclusion complex formation were -77.02 kcal/mol, -0.24 cal/mol.K and -2.62 kcal/mol respectively, while the value of ΔH, ΔS, and ΔG for S-omeprazole inclusion complex formation were -66.47 kcal/mol, -0.29 cal/mol.K and 19.29 kcal/mol respectively. These values indicate that the formation of inclusion complexes between R/S-omeprazole with hydroxypropyl-β-cyclodextrin is enthalpy driven process.

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Ab Initio Study on Electronic Structure of Some Imidazole Derivatives and Its Correlation with Corrosion Inhibition Properties

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Journal of Physics: Conference Series 2018年第1期1090卷

作者： C D D Sundari S Setiadji B W Nuryadin R Syafia A F Huda A L Ivansyah Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Department of Physics Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Department of Mathematics Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia

Imidazole and some of its derivatives have been known as a good candidate for corrosion inhibition application. In this study, ab initio calculation was carried out for several imidazole derivatives i.e. 2-phenylimidazole[1,2-α]pyridine, 6-methyl-2-phenylimidazole[1,2-α]pyridine, 6-methyl-2-(4-metoxyplenylimidazole)[1,2-α]pyridine, and 6-methyl-2-(4-chlorophenylimidazole)[1,2α]pyridine, in order to investigate their electronic properties as well as its correlation with their corrosion inhibition properties. Calculations were performed using Firefly software package with RHF method and 6-31G(d,p) basis set. Based on calculation results and analysis, it was found that 6-methyl-2-(4-metoxyphenylimidazole) [1,2α]pyridine compound has better potential as corrosion inhibitor than the rest of the compounds due to its small HOMO-LUMO energy gap, low ionization potential, low electron affinity, low electronegativity, and low global hardness i.e. 10.184 eV, 7.199 eV, -2.985 eV, 2.107 eV and 5.092 eV respectively. This compound also has the highest global softness (0.098 eV), while the greatest value of the dipole moment was owned by 6-methyl-2-(4-chlorophenylimidazole)[1,2α]pyridine with value of 6.125 Debye due to the existence of Cl atom that has larger polarity than the other substituents.

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