sim Simplot Food Group Translates Trends to Tastes With Waffle-Flavored Potatoes By www.preparedfoods.com Published On :: Mon, 04 Nov 2024 00:00:00 -0500 Simplot Maple City Waffle line transforms popular menu entrée into a versatile, on-the-go option for operators, consumers. Full Article
sim Schluter's New Ditra-PS Uncoupling Membrane and Primer-PS Work Together to Simplify Tile Installation By www.floortrendsmag.com Published On :: Wed, 16 Oct 2024 11:00:00 -0400 Schluter-Systems introduces Schluter-Ditra-PS peel and stick uncoupling membrane and Schluter-Primer-PS, a brand-new primer specifically designed for use with Schluter peel and stick membranes. Full Article
sim Mannington's SimpleStairs Stair Treads Offer Exact Match for AduraMax, AduraRigid, AduraFlex and Realta Wood-Look Floors By www.floortrendsmag.com Published On :: Mon, 04 Nov 2024 13:00:00 -0500 Mannington’s SimpleStairs stair treads offer a seamless look for luxury vinyl flooring installations with treads that exactly match Mannington's AduraMax, AduraRigid, AduraFlex and Realta wood-look floors. Full Article
sim Children, education and geography rethinking intersections: edited by Hammond, Lauren, Mary Biddulph, Simon Catling, and John H. McKendrick, New York, Routledge, 2022, 280 pp., £102.00 (hardback), £31.44 (paperback), ISBN: 978-1-03216-432-8. By ezproxy.scu.edu.au Published On :: Tue, 01 Oct 2024 00:00:00 -0400 Children's Geographies; 10/01/2024(AN 180134750); ISSN: 14733285Academic Search Premier Full Article CLIMATE change education STUDENT attitudes GEOGRAPHY education YOUNG adults TEACHER-student relationships
sim Disaster Risk Communication Hub: Simple guidance and practical tips for practitioners By ifp.nyu.edu Published On :: Thu, 07 Nov 2024 01:21:01 +0000 The post Disaster Risk Communication Hub: Simple guidance and practical tips for practitioners was curated by information for practice. Full Article Guidelines Plus
sim Opinion: Scott Simons unite! By www.npr.org Published On :: Sat, 21 Sep 2024 08:00:00 -0400 NPR's Scott Simon is a singular presence on air but his name is fairly common. Scott reflects on the bond he's formed with others named ... Scott Simon. Full Article
sim Workshop 21: Helen Simonson By audioboom.com Published On :: Wed, 29 Jun 2016 04:05:00 -0000 The bestselling author of Major Pettigrew's Last Stand - and bonafide Charming British Lady - Helen Simonson lets us in on her writing process, her thoughts on sunshine, and the perils of HGTV. Her latest novel, set in 1914, is The Summer Before the War. Learn more about your ad choices. Visit podcastchoices.com/adchoices Full Article
sim Hits of simple Soviet recipes that are still very popular today By english.pravda.ru Published On :: Thu, 29 Aug 2024 13:46:00 +0300 Russian dressed herring in shuba-coat or Olivier salads are complex dishes that most Soviet and today Russian families make for special events, like New Year's. Back during the Soviet days, there were also simple recipes that people used for their daily meals and as quick-to-make treats for guests. Fried potatoes Potatoes, some salt and a frying pan — delicious fried potatoes could help out in cases when there was not a very good selection of products in the fridge. It was simply enough to peel potatoes, cut them into cubes or slice them and fry them in vegetable oil under a lid for about ten minutes. Many preferred to add some onions, garlic to the dish and then sprinkle it on top with parsley and dill. Full Article Society
sim Why did Shoigu replace General 'Armageddon' Surovikin with Gerasimov? By english.pravda.ru Published On :: Thu, 12 Jan 2023 21:09:00 +0300 On January 11, 2023, Army General Valery Gerasimov was appointed Commander of the Russian grouping of troops in the zone of the special military operation in Ukraine. Gerasimov thus replaced General Sergei Surovikin, who became his deputy. Gerasimov has an extensive experience of army service. He fought Chechen militants at the head of the army, organised Russia's special operation in Syria, and chaired the General Staff of the Russian Armed Forces in November 2012. Valery Gerasimov was born on September 8, 1955 in Kazan, into a working class family. In 1977 he graduated from the Kazan Higher Tank Command School named after the Presidium of the Supreme Council of the Tatar Autonomous Soviet Socialist Republic (currently the Kazan Higher Tank Command Red Banner School). In 1987, he graduated with honours from the Military Academy of Armoured Forces named after Marshal of the Soviet Union Malinovsky. In 1997 — from the Military Academy of the General Staff of the Armed Forces of the Russian Federation. Full Article Russia
sim Cristiano Ronaldo - simply the best By english.pravda.ru Published On :: Tue, 13 Jan 2015 01:52:00 +0300 Cristiano Ronaldo has been chosen the world's best soccer player for the third time, just before his thirtieth birthday. The record-breaking Portuguese forward, currently at Real Madrid, saw his superb performance in 2014 crowned at the highest level: Cristiano Ronaldo is the best soccer player on the Planet. Cristiano Ronaldo won his third title of best soccer player for the year, after the Ballon d'Or for Best European Player in 2008, and simultaneously, the FIFA Best Player of the Year in the same year, and the amalgamated title, FIFA Ballon d'Or, in 2013 and 2014, after a marvelous season in which he scored 60 goals in 61 appearances and helped Real Madrid to the FIFA World Club Championship, the Champions League, the UEFA Super Cup and the Spanish Copa del Rey. Signaling his victory with the words "I would like to thank all of those who voted for me, my president, my coach and Real Madrid. It has been an unforgettable year. To win this trophy at the end of it is something incredibly unique, " Ronaldo obtained 37.66% of the vote, Messi had 15.76% and Neuer 15.72%. Full Article Sport
sim COVID-19 scam or just simple corruption in Russia? By english.pravda.ru Published On :: Fri, 27 Mar 2020 15:44:00 +0300 Screenshot from the site of Japanese company K.K. Mirai Genomics The Moscow Healthcare Department purchased more than 50 devices and hundred of thousands of test systems for SARS-CoV-2 coronavirus from a company called Medpromresurs. This sounds like good news, if it was not for the dodgy reputation of the company. Thieving businessmen are trying to cash in on the disease that their compatriots suffer from while keeping an eye on the funds from the state budget too. US funded Radio Liberty investigated the Moscow's purchase, that got links to 2019 scandal in Tatarstan. The story began in September 2019. During the Eastern Economic Forum, which was held last autumn, a little-known Japanese company K.K. Mirai Genomics promised to invest 2.5 billion rubles ($30 million) in the production of a diagnostic system for infectious diseases in the Republic of Tatarstan. The systems were supposed to be subsequently acquired at the expense of mandatory medical insurance - the state budget that is. Russian company PharmMedPolis-RT acted as a partner on the Russian side. Taliya Minullina, the head of the Agency for Investment Development of the Republic, put her signature on the agreement for the production of biochips for the diagnosis of influenza. The story was highlighted by a lot of Russian media for its connection to corruption and money-laundering issues. The chips were allegedly patented in Europe, the USA and Japan (coronavirus was nowhere near back then). Strangely enough, the supposedly patented trademark for the LifeRing molecular diagnostic system that consists of disposable chips is not manufactured in any of the above-mentioned countries. Moreover, as the Versia found out, the company's offices in Japan and the United States are located in cheap Class B office buildings, which does not go along with the promise to invest 2.5 billion, because a company like that simply does not have that much money. However, methods for rapid diagnosis of influenza are not just being developed in our country - they are already in practical use. Moreover, the time that is required for testing biomaterial is even shorter in comparison with the time period that foreign-made chips need for the same purpose. K.K. Mirai Genomics was a very little-known company indeed: it did not even have a website at the time when the deal was signed. Mirai never provided any specifications and descriptions of the technology, nor did it say anything about the results of clinical trials. Such facts did not stop the authorities of Tatarstan, though. Full Article Business
sim SUZOHAPP appoints Simon James as New Executive Vice President of Retail & Transportation, EMEA By www.retailtechnologyreview.com Published On :: SUZOHAPP is pleased to announce the appointment of Simon James as its new Executive Vice President of Retail & Transportation.Simon joined SUZOHAPP as Managing Director (MD) of the United Kingdom & Ireland, on September 1, 2018 and has made a very positive impact on our business there in a year's time. Full Article Critical Issues EPoS Systems Kiosk Technology
sim Doddle launches self-service kiosks to help simplify returns process By www.retailtechnologyreview.com Published On :: Doddle, the global e-commerce technology provider, has introduced a range of self-service kiosks to its solution portfolio, enabling retailers and carriers to address the challenge of online returns. Full Article Kiosk Technology Internet Retailing Retail Supply Chain
sim Lexmark’s 9-Series printers and MFPs – Versatile, simple to use and built to last By www.retailtechnologyreview.com Published On :: Thu, 13 Nov 5800 17:14:55 +0000 Lexmark has introduced the 9-Series printers and MFPs, built with versatility, sustainability and ease of use in mind. They are also reliable, durable, affordable and Secure by Design. Built by evolving Lexmark’s renowned A4 technology, the 9-Series is squarely focused on delivering versatility, simplicity and sustainability. Full Article Print and Label
sim Universal simulation of absorption effects for X-ray diffraction in reflection geometry By journals.iucr.org Published On :: 2024-06-07 Analytical calculations of absorption corrections for X-ray powder diffraction experiments on non-ideal samples with surface roughness, porosity or absorption contrasts from multiple phases require complex mathematical models to represent their material distribution. In a computational approach to this problem, a practicable ray-tracing algorithm is formulated which is capable of simulating angle-dependent absorption corrections in reflection geometry for any given rasterized sample model. Single or multiphase systems with arbitrary surface roughness, porosity and spatial distribution of the phases in any combination can be modeled on a voxel grid by assigning respective values to each voxel. The absorption corrections are calculated by tracing the attenuation of X-rays along their individual paths via a modified shear-warp algorithm. The algorithm is presented in detail and the results of simulated absorption corrections on samples with various surface modulations are discussed in the context of published experimental results. Full Article text
sim Similarity score for screening phase-retrieved maps in X-ray diffraction imaging – characterization in reciprocal space By journals.iucr.org Published On :: 2024-01-01 X-ray diffraction imaging (XDI) is utilized for visualizing the structures of non-crystalline particles in material sciences and biology. In the structural analysis, phase-retrieval (PR) algorithms are applied to the diffraction amplitude data alone to reconstruct the electron density map of a specimen particle projected along the direction of the incident X-rays. However, PR calculations may not lead to good convergence because of a lack of diffraction patterns in small-angle regions and Poisson noise in X-ray detection. Therefore, the PR calculation is still a bottleneck for the efficient application of XDI in the structural analyses of non-crystalline particles. For screening maps from hundreds of trial PR calculations, we have been using a score and measuring the similarity between a pair of retrieved maps. Empirically, probable maps approximating the particle structures gave a score smaller than a threshold value, but the reasons for the effectiveness of the score are still unclear. In this study, the score is characterized in terms of the phase differences between the structure factors of the retrieved maps, the usefulness of the score in screening the maps retrieved from experimental diffraction patterns is demonstrated, and the effective resolution of similarity-score-selected maps is discussed. Full Article text
sim Protocol using similarity score and improved shrink-wrap algorithm for better convergence of phase-retrieval calculation in X-ray diffraction imaging By journals.iucr.org Published On :: 2024-01-01 In X-ray diffraction imaging (XDI), electron density maps of a targeted particle are reconstructed computationally from the diffraction pattern alone using phase-retrieval (PR) algorithms. However, the PR calculations sometimes fail to yield realistic electron density maps that approximate the structure of the particle. This occurs due to the absence of structure amplitudes at and near the zero-scattering angle and the presence of Poisson noise in weak diffraction patterns. Consequently, the PR calculation becomes a bottleneck for XDI structure analyses. Here, a protocol to efficiently yield realistic maps is proposed. The protocol is based on the empirical observation that realistic maps tend to yield low similarity scores, as suggested in our prior study [Sekiguchi et al. (2017), J. Synchrotron Rad. 24, 1024–1038]. Among independently and concurrently executed PR calculations, the protocol modifies all maps using the electron-density maps exhibiting low similarity scores. This approach, along with a new protocol for estimating particle shape, improved the probability of obtaining realistic maps for diffraction patterns from various aggregates of colloidal gold particles, as compared with PR calculations performed without the protocol. Consequently, the protocol has the potential to reduce computational costs in PR calculations and enable efficient XDI structure analysis of non-crystalline particles using synchrotron X-rays and X-ray free-electron laser pulses. Full Article text
sim A differentiable simulation package for performing inference of synchrotron-radiation-based diagnostics By journals.iucr.org Published On :: 2024-02-16 The direction of particle accelerator development is ever-increasing beam quality, currents and repetition rates. This poses a challenge to traditional diagnostics that directly intercept the beam due to the mutual destruction of both the beam and the diagnostic. An alternative approach is to infer beam parameters non-invasively from the synchrotron radiation emitted in bending magnets. However, inferring the beam distribution from a measured radiation pattern is a complex and computationally expensive task. To address this challenge we present SYRIPY (SYnchrotron Radiation In PYthon), a software package intended as a tool for performing inference of synchrotron-radiation-based diagnostics. SYRIPY has been developed using PyTorch, which makes it both differentiable and able to leverage the high performance of GPUs, two vital characteristics for performing statistical inference. The package consists of three modules: a particle tracker, Lienard–Wiechert solver and Fourier optics propagator, allowing start-to-end simulation of synchrotron radiation detection to be carried out. SYRIPY has been benchmarked against SRW, the prevalent numerical package in the field, showing good agreement and up to a 50× speed improvement. Finally, we have demonstrated how SYRIPY can be used to perform Bayesian inference of beam parameters using stochastic variational inference. Full Article text
sim Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments By journals.iucr.org Published On :: 2024-03-22 Physical optics simulations for beamlines and experiments allow users to test experiment feasibility and optimize beamline settings ahead of beam time in order to optimize valuable beam time at synchrotron light sources like NSLS-II. Further, such simulations also help to develop and test experimental data processing methods and software in advance. The Synchrotron Radiation Workshop (SRW) software package supports such complex simulations. We demonstrate how recent developments in SRW significantly improve the efficiency of physical optics simulations, such as end-to-end simulations of time-dependent X-ray photon correlation spectroscopy experiments with partially coherent undulator radiation (UR). The molecular dynamics simulation code LAMMPS was chosen to model the sample: a solution of silica nanoparticles in water at room temperature. Real-space distributions of nanoparticles produced by LAMMPS were imported into SRW and used to simulate scattering patterns of partially coherent hard X-ray UR from such a sample at the detector. The partially coherent UR illuminating the sample can be represented by a set of orthogonal coherent modes obtained by simulation of emission and propagation of this radiation through the coherent hard X-ray (CHX) scattering beamline followed by a coherent-mode decomposition. GPU acceleration is added for several key functions of SRW used in propagation from sample to detector, further improving the speed of the calculations. The accuracy of this simulation is benchmarked by comparison with experimental data. Full Article text
sim Evaluation of the X-ray/EUV Nanolithography Facility at AS through wavefront propagation simulations By journals.iucr.org Published On :: 2024-04-17 Synchrotron light sources can provide the required spatial coherence, stability and control to support the development of advanced lithography at the extreme ultraviolet and soft X-ray wavelengths that are relevant to current and future fabricating technologies. Here an evaluation of the optical performance of the soft X-ray (SXR) beamline of the Australian Synchrotron (AS) and its suitability for developing interference lithography using radiation in the 91.8 eV (13.5 nm) to 300 eV (4.13 nm) range are presented. A comprehensive physical optics model of the APPLE-II undulator source and SXR beamline was constructed to simulate the properties of the illumination at the proposed location of a photomask, as a function of photon energy, collimation and monochromator parameters. The model is validated using a combination of experimental measurements of the photon intensity distribution of the undulator harmonics. It is shown that the undulator harmonics intensity ratio can be accurately measured using an imaging detector and controlled using beamline optics. Finally, the photomask geometric constraints and achievable performance for the limiting case of fully spatially coherent illumination are evaluated. Full Article text
sim Signal-to-noise and spatial resolution in in-line imaging. 1. Basic theory, numerical simulations and planar experimental images By journals.iucr.org Published On :: 2024-06-06 Signal-to-noise ratio and spatial resolution are quantitatively analysed in the context of in-line (propagation based) X-ray phase-contrast imaging. It is known that free-space propagation of a coherent X-ray beam from the imaged object to the detector plane, followed by phase retrieval in accordance with Paganin's method, can increase the signal-to-noise in the resultant images without deteriorating the spatial resolution. This results in violation of the noise-resolution uncertainty principle and demonstrates `unreasonable' effectiveness of the method. On the other hand, when the process of free-space propagation is performed in software, using the detected intensity distribution in the object plane, it cannot reproduce the same effectiveness, due to the amplification of photon shot noise. Here, it is shown that the performance of Paganin's method is determined by just two dimensionless parameters: the Fresnel number and the ratio of the real decrement to the imaginary part of the refractive index of the imaged object. The relevant theoretical analysis is performed first, followed by computer simulations and then by a brief test using experimental images collected at a synchrotron beamline. More extensive experimental tests will be presented in the second part of this paper. Full Article text
sim Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems By journals.iucr.org Published On :: 2024-07-23 The simulation of EXAFS spectra of thin films via ab initio methods is discussed. The procedure for producing the spectra is presented as well as an application to a two-dimensional material (WSe2) where the effectiveness of this method in reproducing the spectrum and the linear dichroic response is shown. A series of further examples in which the method has been employed for the structural determination of materials are given. Full Article text
sim Development and performance simulations of a soft X-ray and XUV split-and-delay unit at beamlines FL23/24 at FLASH2 for time-resolved two-color pump–probe experiments By journals.iucr.org Published On :: 2024-08-05 The split-and-delay unit (SDU) at FLASH2 will be upgraded to enable the simultaneous operation of two temporally, spatially and spectrally separated probe beams when the free-electron laser undulators are operated in a two-color scheme. By means of suitable thin filters and an optical grating beam path a wide range of combinations of photon energies in the spectral range from 150 eV to 780 eV can be chosen. In this paper, simulations of the spectral transmission and performance parameters of the filter technique are discussed, along with a monochromator with dispersion compensation presently under construction. Full Article text
sim MLgrating: a program for simulating multilayer gratings for tender X-ray applications By journals.iucr.org Published On :: 2024-08-01 Multilayer gratings are increasingly popular optical elements at X-ray beamlines, as they can provide much higher photon flux in the tender X-ray range compared with traditional single-layer coated gratings. While there are several proprietary software tools that provide the functionality to simulate the efficiencies of such gratings, until now the X-ray community has lacked an open-source alternative. Here MLgrating is presented, a program for simulating the efficiencies of both multilayer gratings and single-layer coated gratings for X-ray applications. MLgrating is benchmarked by comparing its output with that of other software tools and plans are discussed for how the program could be extended in the future. Full Article text
sim TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules By journals.iucr.org Published On :: 2024-06-27 3D electron diffraction (3D ED), or microcrystal electron diffraction (MicroED), has become an alternative technique for determining the high-resolution crystal structures of compounds from sub-micron-sized crystals. Here, we considered l-alanine, α-glycine and urea, which are known to form good-quality crystals, and collected high-resolution 3D ED data on our in-house TEM instrument. In this study, we present a comparison of independent atom model (IAM) and transferable aspherical atom model (TAAM) kinematical refinement against experimental and simulated data. TAAM refinement on both experimental and simulated data clearly improves the model fitting statistics (R factors and residual electrostatic potential) compared to IAM refinement. This shows that TAAM better represents the experimental electrostatic potential of organic crystals than IAM. Furthermore, we compared the geometrical parameters and atomic displacement parameters (ADPs) resulting from the experimental refinements with the simulated refinements, with the periodic density functional theory (DFT) calculations and with published X-ray and neutron crystal structures. The TAAM refinements on the 3D ED data did not improve the accuracy of the bond lengths between the non-H atoms. The experimental 3D ED data provided more accurate H-atom positions than the IAM refinements on the X-ray diffraction data. The IAM refinements against 3D ED data had a tendency to lead to slightly longer X—H bond lengths than TAAM, but the difference was statistically insignificant. Atomic displacement parameters were too large by tens of percent for l-alanine and α-glycine. Most probably, other unmodelled effects were causing this behaviour, such as radiation damage or dynamical scattering. Full Article text
sim A brief review on computer simulations of chalcopyrite surfaces: structure and reactivity By journals.iucr.org Published On :: 2024-08-08 Chalcopyrite, the world's primary copper ore mineral, is abundant in Latin America. Copper extraction offers significant economic and social benefits due to its strategic importance across various industries. However, the hydrometallurgical route, considered more environmentally friendly for processing low-grade chalcopyrite ores, remains challenging, as does its concentration by froth flotation. This limited understanding stems from the poorly understood structure and reactivity of chalcopyrite surfaces. This study reviews recent contributions using density functional theory (DFT) calculations with periodic boundary conditions and slab models to elucidate chalcopyrite surface properties. Our analysis reveals that reconstructed surfaces preferentially expose S atoms at the topmost layer. Furthermore, some studies report the formation of disulfide groups (S22−) on pristine sulfur-terminated surfaces, accompanied by the reduction of Fe3+ to Fe2+, likely due to surface oxidation. Additionally, Fe sites are consistently identified as favourable adsorption locations for both oxygen (O2) and water (H2O) molecules. Finally, the potential of computer modelling for investigating collector–chalcopyrite surface interactions in the context of selective froth flotation is discussed, highlighting the need for further research in this area. Full Article text
sim Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure By journals.iucr.org Published On :: 2024-01-01 The structures of the simplest symmetric primary ethers [(CnH2n+1)2O, n = 1–3] determined under high pressure revealed their conformational preferences and intermolecular interactions. In three new polymorphs of diethyl ether (C2H5)2O, high pressure promotes intermolecular CH⋯O contacts and enforces a conversion from the trans–trans conformer present in the α, β and γ phases to the trans–gauche conformer, which is higher in energy by 6.4 kJ mol−1, in the δ phase. Two new polymorphs of dimethyl ether (CH3)2O display analogous transformations of the CH⋯O bonds. The crystal structure of di-n-propyl ether (C3H7)2O, determined for the first time, is remarkably stable over the whole pressure range investigated from 1.70 up to 5.30 GPa. Full Article text
sim Binding structures of SERF1a with NT17-polyQ peptides of huntingtin exon 1 revealed by SEC-SWAXS, NMR and molecular simulation By journals.iucr.org Published On :: 2024-08-08 The aberrant fibrillization of huntingtin exon 1 (Httex1) characterized by an expanded polyglutamine (polyQ) tract is a defining feature of Huntington's disease, a neurodegenerative disorder. Recent investigations underscore the involvement of a small EDRK-rich factor 1a (SERF1a) in promoting Httex1 fibrillization through interactions with its N terminus. By establishing an integrated approach with size-exclusion-column-based small- and wide-angle X-ray scattering (SEC-SWAXS), NMR, and molecular simulations using Rosetta, the analysis here reveals a tight binding of two NT17 fragments of Httex1 (comprising the initial 17 amino acids at the N terminus) to the N-terminal region of SERF1a. In contrast, examination of the complex structure of SERF1a with a coiled NT17-polyQ peptide (33 amino acids in total) indicates sparse contacts of the NT17 and polyQ segments with the N-terminal side of SERF1a. Furthermore, the integrated SEC-SWAXS and molecular-simulation analysis suggests that the coiled NT17 segment can transform into a helical conformation when associated with a polyQ segment exhibiting high helical content. Intriguingly, NT17-polyQ peptides with enhanced secondary structures display diminished interactions with SERF1a. This insight into the conformation-dependent binding of NT17 provides clues to a catalytic association mechanism underlying SERF1a's facilitation of Httext1 fibrillization. Full Article text
sim Synthesis and crystal structure of the cluster (Et4N)[(Tp*)MoFe3S3(μ3-NSiMe3)(N3)3] By journals.iucr.org Published On :: 2024-05-31 The title compound, tetraethylammonium triazidotri-μ3-sulfido-[μ3-(trimethylsilyl)azanediido][tris(3,5-dimethylpyrazol-1-yl)hydroborato]triiron(+2.33)molybdenum(IV), (C8H20N)[Fe3MoS3(C15H22BN6)(C3H9NSi)(N3)3] or (Et4N)[(Tp*)MoFe3S3(μ3-NSiMe3)(N3)3] [Tp* = tris(3,5-dimethylpyrazol-1-yl)hydroborate(1−)], crystallizes as needle-like black crystals in space group Poverline{1}. In this cluster, the Mo site is in a distorted octahedral coordination model, coordinating three N atoms on the Tp* ligand and three μ3-bridging S atoms in the core. The Fe sites are in a distorted tetrahedral coordination model, coordinating two μ3-bridging S atoms, one μ3-bridging N atom from Me3SiN2−, and another N atom on the terminal azide ligand. This type of heterometallic and heteroleptic single cubane cluster represents a typical example within the Mo–Fe–S cluster family, which may be a good reference for understanding the structure and function of the nitrogenase FeMo cofactor. The residual electron density of disordered solvent molecules in the void space could not be reasonably modeled, thus the SQUEEZE [Spek (2015). Acta Cryst. C71, 9–18] function was applied. The solvent contribution is not included in the reported molecular weight and density. Full Article text
sim A simple solution to the Rietveld refinement recipe problem By journals.iucr.org Published On :: 2024-02-01 Rietveld refinements are widely used for many purposes in the physical sciences. Conducting a Rietveld refinement typically requires expert input because correct results may require that parameters be added to the fit in the proper order. This order will depend on the nature of the data and the initial parameter values. A mechanism for computing the next parameter to add to the refinement is shown. The fitting function is evaluated with the current parameter value set and each parameter incremented and decremented by a small offset. This provides the partial derivatives with respect to each parameter, along with information to discriminate meaningful values from numerical computational errors. The implementation of this mechanism in the open-source GSAS-II program is discussed. This new method is discussed as an important step towards the development of automated Rietveld refinement technology. Full Article text
sim X-Ray Calc 3: improved software for simulation and inverse problem solving for X-ray reflectivity By journals.iucr.org Published On :: 2024-03-15 This work introduces X-Ray Calc (XRC), an open-source software package designed to simulate X-ray reflectivity (XRR) and address the inverse problem of reconstructing film structures on the basis of measured XRR curves. XRC features a user-friendly graphical interface that facilitates interactive simulation and reconstruction. The software employs a recursive approach based on the Fresnel equations to calculate XRR and incorporates specialized tools for modeling periodic multilayer structures. This article presents the latest version of the X-Ray Calc software (XRC3), with notable improvements. These enhancements encompass an automatic fitting capability for XRR curves utilizing a modified flight particle swarm optimization algorithm. A novel cost function was also developed specifically for fitting XRR curves of periodic structures. Furthermore, the overall user experience has been enhanced by developing a new single-window interface. Full Article text
sim Simulations of dislocation contrast in dark-field X-ray microscopy By journals.iucr.org Published On :: 2024-03-21 Dark-field X-ray microscopy (DFXM) is a full-field imaging technique that non-destructively maps the structure and local strain inside deeply embedded crystalline elements in three dimensions. In DFXM, an objective lens is placed along the diffracted beam to generate a magnified projection image of the local diffracted volume. This work explores contrast methods and optimizes the DFXM setup specifically for the case of mapping dislocations. Forward projections of detector images are generated using two complementary simulation tools based on geometrical optics and wavefront propagation, respectively. Weak and strong beam contrast and the mapping of strain components are studied. The feasibility of observing dislocations in a wall is elucidated as a function of the distance between neighbouring dislocations and the spatial resolution. Dislocation studies should be feasible with energy band widths of 10−2, of relevance for fourth-generation synchrotron and X-ray free-electron laser sources. Full Article text
sim Phase-contrast neutron imaging compared with wave propagation and McStas simulations By journals.iucr.org Published On :: 2024-05-10 Propagation-based phase contrast, for example in the form of edge enhancement contrast, is well established within X-ray imaging but is not widely used in neutron imaging. This technique can help increase the contrast of low-attenuation samples but may confuse quantitative absorption measurements. Therefore, it is important to understand the experimental parameters that cause and amplify or dampen this effect in order to optimize future experiments properly. Two simulation approaches have been investigated, a wave-based simulation and a particle-based simulation conducted in McStas [Willendrup & Lefmann (2020). J. Neutron Res. 22, 1–16], and they are compared with experimental data. The experiment was done on a sample of metal foils with weakly and strongly neutron absorbing layers, which were measured while varying the rotation angle and propagation distance from the sample. The experimental data show multiple signals: attenuation, phase contrast and reflection. The wave model reproduces the sample attenuation and the phase peaks but it does not reproduce the behavior of these peaks as a function of rotation angle. The McStas simulation agrees better with the experimental data, as it reproduces attenuation, phase peaks and reflection, as well as the change in these signals as a function of rotation angle and distance. This suggests that the McStas simulation approach, where the particle description of the neutron facilitates the incorporation of multiple effects, is the most convenient way of modeling edge enhancement in neutron imaging. Full Article text
sim A simple protocol for determining the zone axis direction from selected-area electron diffraction spot patterns of cubic materials By journals.iucr.org Published On :: 2024-06-18 Using the well known Rn ratio method, a protocol has been elaborated for determining the lattice direction for the 15 most common cubic zone axis spot patterns. The method makes use of the lengths of the three shortest reciprocal-lattice vectors in each pattern and the angles between them. No prior pattern calibration is required for the method to work, as the Rn ratio method is based entirely on geometric relationships. In the first step the pattern is assigned to one of three possible pattern types according to the angles that are measured between the three reciprocal-lattice vectors. The lattice direction [uvw] and possible Bravais type(s) and Laue indices of the corresponding reflections can then be determined by using lookup tables. In addition to determining the lattice direction, this simple geometric analysis allows one to distinguish between the P, I and F Bravais lattices for spot patterns aligned along [013], [112], [114] and [233]. Moreover, the F lattice can always be uniquely identified from the [011] and [123] patterns. Full Article text
sim Quality assessment of the wide-angle detection option planned at the high-intensity/extended Q-range SANS diffractometer KWS-2 combining experiments and McStas simulations By journals.iucr.org Published On :: 2024-06-27 For a reliable characterization of materials and systems featuring multiple structural levels, a broad length scale from a few ångström to hundreds of nanometres must be analyzed and an extended Q range must be covered in X-ray and neutron scattering experiments. For certain samples or effects, it is advantageous to perform such characterization with a single instrument. Neutrons offer the unique advantage of contrast variation and matching by D-labeling, which is of great value in the characterization of natural or synthetic polymers. Some time-of-flight small-angle neutron scattering (TOF-SANS) instruments at neutron spallation sources can cover an extended Q range by using a broad wavelength band and a multitude of detectors. The detectors are arranged to cover a wide range of scattering angles with a resolution that allows both large-scale morphology and crystalline structure to be resolved simultaneously. However, for such analyses, the SANS instruments at steady-state sources operating in conventional monochromatic pinhole mode rely on additional wide-angle neutron scattering (WANS) detectors. The resolution must be tuned via a system of choppers and a TOF data acquisition option to reliably measure the atomic to mesoscale structures. The KWS-2 SANS diffractometer at Jülich Centre for Neutron Science allows the exploration of a wide Q range using conventional pinhole and lens focusing modes and an adjustable resolution Δλ/λ between 2 and 20%. This is achieved through the use of a versatile mechanical velocity selector combined with a variable slit opening and rotation frequency chopper. The installation of WANS detectors planned on the instrument required a detailed analysis of the quality of the data measured over a wide angular range with variable resolution. This article presents an assessment of the WANS performance by comparison with a McStas [Willendrup, Farhi & Lefmann (2004). Physica B, 350, E735–E737] simulation of ideal experimental conditions at the instrument. Full Article text
sim Coordinate-based simulation of pair distance distribution functions for small and large molecular assemblies: implementation and applications By journals.iucr.org Published On :: 2024-09-17 X-ray scattering has become a major tool in the structural characterization of nanoscale materials. Thanks to the widely available experimental and computational atomic models, coordinate-based X-ray scattering simulation has played a crucial role in data interpretation in the past two decades. However, simulation of real-space pair distance distribution functions (PDDFs) from small- and wide-angle X-ray scattering, SAXS/WAXS, has been relatively less exploited. This study presents a comparison of PDDF simulation methods, which are applied to molecular structures that range in size from β-cyclodextrin [1 kDa molecular weight (MW), 66 non-hydrogen atoms] to the satellite tobacco mosaic virus capsid (1.1 MDa MW, 81 960 non-hydrogen atoms). The results demonstrate the power of interpretation of experimental SAXS/WAXS from the real-space view, particularly by providing a more intuitive method for understanding of partial structure contributions. Furthermore, the computational efficiency of PDDF simulation algorithms makes them attractive as approaches for the analysis of large nanoscale materials and biological assemblies. The simulation methods demonstrated in this article have been implemented in stand-alone software, SolX 3.0, which is available to download from https://12idb.xray.aps.anl.gov/solx.html. Full Article text
sim Synchrotron CT dosimetry for wiggler operation at reduced magnetic field and spatial modulation with bow tie filters By journals.iucr.org Published On :: 2024-10-22 The Australian Synchrotron Imaging and Medical Beamline (IMBL) uses a superconducting multipole wiggler (SCMPW) source, dual crystal Laue monochromator and 135 m propagation distance to enable imaging and computed tomography (CT) studies of large samples with mono-energetic radiation. This study aimed to quantify two methods for CT dose reduction: wiggler source operation at reduced magnetic field strength, and beam modulation with spatial filters placed upstream from the sample. Transmission measurements with copper were used to indirectly quantify the influence of third harmonic radiation. Operation at lower wiggler magnetic field strength reduces dose rates by an order of magnitude, and suppresses the influence of harmonic radiation, which is of significance near 30 keV. Beam shaping filters modulate the incident beam profile for near constant transmitted signal, and offer protection to radio-sensitive surface organs: the eye lens, thyroid and female breast. Their effect is to reduce the peripheral dose and the dose to the scanned volume by about 10% for biological samples of 35–50 mm diameter and by 20–30% for samples of up to 160 mm diameter. CT dosimetry results are presented as in-air measurements that are specific to the IMBL, and as ratios to in-air measurements that may be applied to other beamlines. As CT dose calculators for small animals are yet to be developed, results presented here and in a previous study may be used to estimate absorbed dose to organs near the surface and the isocentre. Full Article text
sim Yuno unveils 'Payout' to simplify global payments for merchants By thepaypers.com Published On :: Tue, 29 Oct 2024 08:40:00 +0100 Yuno, a provider of payment orchestration, has... Full Article
sim Simon Pegg fights 'beige' life in 'Hector and the Search for Happiness' By www.scpr.org Published On :: Fri, 19 Sep 2014 11:13:45 -0700 TORONTO, ON - SEPTEMBER 07: Actor Simon Pegg attends the "Hector and the Search for Happiness" premiere during the 2014 Toronto International Film Festival at Winter Garden Theatre on September 7, 2014 in Toronto, Canada. (Photo by Tommaso Boddi/Getty Images); Credit: Tommaso Boddi/Getty Images British actor Simon Pegg has had the chance to take on some pretty fun roles. He’s battled zombies in Shaun of the Dead. He’s taken on the role of Scotty in the J.J. Abrams reboot of "Star Trek." And he plays an Impossible Missions Force technician alongside Tom Cruise in the Mission Impossible film series. In his latest film release, Pegg plays Hector, a psychiatrist who decides his life is just too “beige,” so he sets out into the world to find out what makes people truly happy. Pegg joins Take Two to talk about what Hector’s journey brings him in “Hector and the Search for Happiness.” “Hector and the Search for Happiness” opens in the U.S. September 19th. Interview Highlights: On prepping to play the psychiatrist, Hector: “Rosamund Pike and I…had dinner with a psychiatrist prior to starting shooting just to see, sort of, how he felt about dealing with people who have problems which aren’t necessarily, real problems, you know; which are what people call first world problems on Twitter.” Why Hector sets out on his journey: "I think Hector, at the beginning of the film, has a life that is very satisfactory; and to that degree, he’s unhappy…And, you know, what he learns is, you need more than that emotionally in your life to truly be happy. You know, if everything’s kind of just beige, you’re never going to be happy. You need to know misery, you need to know fear, and you need to know abandonment." A little perspective: "It was a very interesting thing to be shooting in Johannesburg, and to get out into…the townships…and see societies which contend with just abject poverty, and hardship everyday; but seeing so many smiles, and so many people genuinely joyful. And then get into the interior of Johannesburg, where there’s a lot of white people living in, sort of, gated communities, terrified...And see less smiles. It’s a very odd thing. And very, in keeping with the message of the film, which is, avoiding unhappiness is not the root to happiness.” On his favorite emotion to convey as an actor – happiness, sadness, or anger: “It’s a weird thing, I think, acting, sometimes. I sometimes almost resent it because you go through this sort of Pavlovian trauma sometimes because you have to recreate certain things that are sometimes a bit stressful.” “Happiness is always a nice one because it’s fun to laugh on screen or to recreate moments of joy or euphoria, cause you do get a buzz from it, you know, you get this…vicarious, sort of, happiness in yourself. But that works as well for having to replicate sadness, or fear, or anger, or love even. “ “Your body thinks, ‘Oh, are we doing this now? Are we in love with someone here? Are we scared of something [laughs]?’ And you have to constantly intellectualize and remind your hormones that you’re actually – ‘No. This is fake, okay. You’re actually not about to die.’” Full Article
sim 'Not Broken But Simply Unfinished': Poet Amanda Gorman Calls For A Better America By www.scpr.org Published On :: Wed, 20 Jan 2021 11:20:08 -0800 Poet Amanda Gorman speaks at the inauguration of U.S. President Biden on the West Front of the U.S. Capitol on Wednesday.; Credit: Alex Wong/Getty Images Camila Domonoske | NPRWhen Amanda Gorman, a 22-year-old poet from Los Angeles, took to the stage on Wednesday, it was immediately clear why the new president had chosen her as his inaugural poet. Gorman echoed, in dynamic and propulsive verse, the same themes that Biden has returned to again and again and that he wove throughout his inaugural address: unity, healing, grief and hope, the painful history of American experience and the redemptive power of American ideals. Where Biden said, "We must end this uncivil war," Gorman declared, "We lay down our arms so we can reach out our arms to one another." And where Biden called for an American story of "love and healing" and "greatness and goodness," Gorman saw strength in pain: "Even as we grieved, we grew," she said. Gorman opened by acknowledging the reasons why hope can be challenging. "Where can we find light in this never-ending shade?" she asked. But she continued: "And yet, the dawn is ours before we knew it. Somehow we do it. Somehow we weathered and witnessed a nation that isn't broken but simply unfinished." She acknowledged the power of her own presence on the stage in "a country and a time where a skinny black girl descended from slaves and raised by a single mother can dream of becoming president, only to find herself reciting for one." Like Obama inaugural poet Richard Blanco, who invoked the grand sweep of American geography in a call for unity in "One Today," Gorman dedicated a portion to "every corner called our country" from the South to the Midwest. She ended with an invitation to "step out of the shade." "The new dawn blooms as we free it," she said. "For there is always light, if only we are brave enough to see it – if only we are brave enough to be it." Gorman was following in the footsteps of poets like Blanco, Robert Frost and Maya Angelou as she composed the poem "The Hill We Climb" for the inauguration. She also took her cues from orators like Frederick Douglass, Abraham Lincoln and Martin Luther King, Jr. — people who knew a thing or two about calling for hope and unity in times of despair and division. Gorman told NPR she dug into the works of those speakers (and Winston Churchill, too) to study up on ways "rhetoric has been used for good." Over the past few weeks, she composed a poem that acknowledges the previous president's incitement of violence, but turns toward hope. "The Hill We Climb" reads, in part: We've seen a force that would shatter our nation rather than share it, Would destroy our country if it meant delaying democracy. And this effort very nearly succeeded. But while democracy can be periodically delayed, It can never be permanently defeated. In this truth, in this faith, we trust. For while we have our eyes on the future, history has its eyes on us. Gorman, like Biden, had a speech impediment as a child. (Biden had a stutter; Gorman had difficulty pronouncing certain sounds.) She told NPR's Steve Inskeep that her speech impediment was one reason she was drawn to poetry at a young age. "Having an arena in which I could express my thoughts freely was just so liberating that I fell head over heels, you know, when I was barely a toddler," she said. For Gorman, a former National Youth Poet Laureate, her struggle to speak provided a connection not only to the incoming president, but also to previous inaugural poets, too. "Maya Angelou was mute growing up as a child and she grew up to deliver the inaugural poem for President Bill Clinton," she says. "So I think there is a real history of orators who have had to struggle with a type of imposed voicelessness, you know, having that stage in the inauguration." Barack Obama, Bill Clinton and John F. Kennedy were the only presidents in the past who chose to have poems read at their inaugurations. You can read all the previous poems here. Copyright 2021 NPR. To see more, visit https://www.npr.org. This content is from Southern California Public Radio. View the original story at SCPR.org. Full Article
sim NYC Schools Chancellor Says Her Message To Parents Is Simple: Schools Are Safe By www.scpr.org Published On :: Tue, 25 May 2021 09:00:10 -0700 Students wave goodbye during dismissal at Yung Wing School P.S. 124 on March 25, 2021 in New York City.; Credit: Michael Loccisano/Getty Images Rachel Martin | NPRNew York City schools will reopen in full this fall with no options for virtual learning. Mayor Bill de Blasio made the announcement during an appearance Monday on MSNBC, saying, "You can't have a full recovery without full-strength schools, everyone back sitting in those classrooms." De Blasio said the nation's largest school district will meet in person five days a week, with no remote option available. New Jersey has similar plans, and other states want to limit remote lessons as well. While the decision in New York is being celebrated as an important milestone on the path to returning to some level of normalcy from the pandemic, some parents remain fearful about sending their children back to in-person learning. Meisha Porter, chancellor of the New York City Department of Education, has heard those concerns firsthand, but says "our schools have been the safest place in the city." In an interview with NPR's Morning Edition, Porter said that with New York City in the process of a full reopening, "it's important that our schools be fully open, too." Porter said the city would not make the vaccine a requirement for staff and teachers, but said more than 70,000 employees have already received at least one dose. The city will continue to monitor the health and safety of children, teachers and staff, she said, "but we know our schools have been safe and we need our children back." Interview Highlights What do you say to parents who are still really worried about the virus and may not want their kids to return, especially elementary aged kids who don't have access to a vaccine? I say what we've said over and over again. You know, this past week, we've been at 0.3% — our seven-day positivity rate. Our schools are the safest place. And I've always said nothing, absolutely nothing, replaces the interaction and the learning that happens between a student and teacher in our classrooms. And so what I say to parents, as a parent, is we're going to continue to be in conversations. We're going to continue to make decisions around health and safety. We're going to continue to do those things that parents need us to do, that I need to ensure that we do, to make sure our buildings remain safe and we can get our babies back. Is part of that effort a consideration about making the vaccine a requirement for staff and teachers? At this moment, we're not making it a requirement, but we are encouraging [staff and teachers to get vaccinated], and we're going to really work with the city to provide access for students and families and teachers, as we've done over the last couple of months. And so right now, we're pushing and encouraging our staff to get vaccinated. ... But I mean, wouldn't that help if you had 100%? I mean, children are required to show proof of of immunizations of vaccines to go to school. Why not maintain the same line for teachers and staff? ... I would say this, that we are not in a place where we want to, at this moment, mandate the vaccine. We want to continue to encourage. We all know that folks have had concerns about vaccines, and we want to continue to encourage that vaccines are safe and they are effective. I've been vaccinated along with the 70,000 DOE employees that have been vaccinated. And so we're not, at the moment where we are going to require it. Have you heard from families who've come to rely on being able to have their kids, their teenagers, working while in school? There's evidence that those with that kind of economic need are those who want to continue with remote learning or some kind of hybrid. I can tell you that I haven't heard that from families, that they want to they want remote learning so that their teenagers can continue to work. But I know, that that may be a reality for some families. And one of the things that we're doing this summer is increasing access to summer youth employment, increasing access to our learning-to-work programs for our young people, because we know how important it is for some young people to work. But it is equally, if not more important, that they maintain learning and have a connection to a strong and sound education, and we'll continue to do that through learning to work throughout the school year. What about those students who have found that remote learning just works better for them? I mean, whether they are kids who have struggled socially in school environments, who have been bullied or kids with learning challenges who appreciate just being able to focus away from other students in the classroom. Are there any plans to come up with ways to better address their needs in the future? So what we're looking forward to is leveraging what we've learned from remote learning as an innovation in our system as we move forward in return. And I think that's what's going to be important for us. Do you know what that innovation is going to look like? It's going to look like access to courses across schools and districts, breaking down district lines and walls, high-level courses, enrichment opportunities. You know, remote learning has expanded the universe of what schools should look like. Copyright 2021 NPR. To see more, visit https://www.npr.org. This content is from Southern California Public Radio. View the original story at SCPR.org. Full Article
sim Increase in the Number of Children Who Receive Federal Disability Benefits for Speech and Language Disorders Similar to Trends in the General Population, Says New Report By Published On :: Tue, 26 Jan 2016 06:00:00 GMT The increase in the number of children from low-income families who are receiving federal disability benefits for speech and language disorders over the past decade parallels the rise in the prevalence of these disorders among all U.S. children, says a new report by the National Academies of Sciences, Engineering, and Medicine. Full Article
sim Public Transit Agencies Should Not Have to Disclose Safety Planning Records in Court, Similar to Laws for State Highway Agencies and Passenger Railroads, Says New Report By Published On :: Wed, 30 May 2018 05:00:00 GMT To enable public transit agencies to engage in more rigorous and effective safety planning, their safety planning records should not be admissible as evidence in civil litigation, says a new report from the National Academies of Sciences, Engineering, and Medicine. Full Article
sim Bouncing Rod Simulator By blogs.mathworks.com Published On :: Mon, 20 Feb 2023 14:00:09 +0000 Jiro's Pick this week is Bouncing Rod Simulator by Matthew Sheen.As a mechanical engineer, I love simulating physical phenomena. When you have equations of motion, you can easily simulate them in... read more >> Full Article Picks
sim MCmatlab: A Monte Carlo simulation for photon transport in 3D voxel space By blogs.mathworks.com Published On :: Tue, 13 Jun 2023 14:43:09 +0000 Today, I am inviting Temo, who is from the academic discipline marketing team, and he looks after the physics discipline. He will share his Pick from the field of optics.This week's Pick is MCmatlab... read more >> Full Article Picks
sim Simulate Home Battery Management System By blogs.mathworks.com Published On :: Tue, 15 Aug 2023 09:15:23 +0000 Jiro's Pick this week is Home Battery Energy Management System by Rodney Tan.I met Dr. Rodney Tan at a virtual educator workshop we held last year, and there I learned that he is very active in the... read more >> Full Article Picks
sim Simplify and accelerate your cloud journey: Genie Yuan, Couchbase By cio.economictimes.indiatimes.com Published On :: Thu, 23 Nov 2023 13:40:02 +0530 As the cloud becomes an integral part of the business infrastructure, the need for a streamlined, accelerated approach to cloud adoption coupled with consistency in technology stacks is more pronounced than ever. Genie Yuan, Regional VP and Head of Field Engineering for APJ at Couchbase, shares key insights. Full Article
sim How Karza Technologies makes due diligence and onboarding simpler for banks & NBFCs By cio.economictimes.indiatimes.com Published On :: Mon, 28 Feb 2022 13:48:28 +0530 One of the key pillars of growth for the Indian economy are small and medium-sized businesses, which generate roughly 30 percent of the countrys GDP and provide jobs to over 110 million people. Full Article
sim AI teaching assistants need to be simple for students' utility: Study By cio.economictimes.indiatimes.com Published On :: Tue, 27 Dec 2022 08:40:39 +0530 Researchers at the Nicholson School of Communication and Media at the University of Central Florida are investigating how students view teachers who use artificial intelligence, and to make it more utility-driven by simplifying it. Full Article
sim First accurate simulation of a virus invading a cell By esciencenews.com Published On :: Tue, 13 Sep 2016 10:17:02 +0000 For the first time, scientists know what happens to a virus' shape when it invades a host cell, thanks to an experiment by researchers at Penn State College of Medicine and University of Pittsburgh School of Medicine. Understanding how the virus shape changes could lead to more effective anti-viral therapies. read more Full Article Biology & Nature