simulation Restoring translational symmetry in periodic all-orbital dynamical mean-field theory simulations By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,641-652DOI: 10.1039/D4FD00068D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jiachen Li, Tianyu ZhuThe use of overlapping atom-centered impurity fragments in recently-developed ab initio all-orbital DMFT, where all local orbitals within the impurity are treated with high-level quantum chemistry impurity solvers, is investigated.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Development and Simulation of Annular Flow Photoreactors: Integration of Light-Diffusing Fibers as optical diffusers with Laser Diodes By pubs.rsc.org Published On :: React. Chem. Eng., 2024, Accepted ManuscriptDOI: 10.1039/D4RE00400K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sergio Carrillo De Hert, Rafael Lopez-Rodriguez, Michael Di Maso, Jonathan McMullen, Steven FergusonContinuous flow chemical photoreactors have emerged as a highly attractive platform, garnering considerable attention in both industry and academia. Utilizing thin channels, these reactors offer a promising solution for achieving...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Propane dehydrogenation on an extra-framework and framework-embedded metal site within ZSM-5 zeolite from first-principles microkinetic simulations By pubs.rsc.org Published On :: React. Chem. Eng., 2024, 9,2892-2901DOI: 10.1039/D4RE00269E, PaperYujue Du, Wende Hu, Yunlei Chen, Chuanming Wang, Weimin YangThe Lewis acid sites in ZSM-5 zeolite involving Co, Ni, and Cu cations were computationally studied on the stability and the PDH catalytic activity.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation A bio-inspired co-simulation crawling robot enabled by a carbon dot-doped dielectric elastomer By pubs.rsc.org Published On :: Soft Matter, 2024, Advance ArticleDOI: 10.1039/D4SM00029C, PaperYubing Han, Bori Shi, En Xie, Peng Huang, Yaozhong Zhou, Chang Xue, Weijia Wen, Huayan Pu, Mengying Zhang, Jinbo WuThe introduction of NCDs@SiO2 cluster particles not only improves the mechanical and dielectric properties of an elastomer but also exhibits fluorescence and actuation response under the co-stimulation of UV and electricity, respectively.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Self-assembly of rod–coil–rod block copolymers in a coil-selective solvent: coarse-grained simulation results By pubs.rsc.org Published On :: Soft Matter, 2024, 20,3131-3142DOI: 10.1039/D4SM00251B, PaperChiraz Toujani, Luis A. Padilla, Nour Alhraki, Su-Mi Hur, Abelardo Ramírez-HernándezParameters that govern the self assembly of a symmetric triblock copolymer.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation A Passive Star Polymer in a Dense Active Bath: Insights from Computer Simulations By pubs.rsc.org Published On :: Soft Matter, 2024, Accepted ManuscriptDOI: 10.1039/D4SM00144C, PaperRamanand Singh Yadav, Sanaa Sharma, Ralf Metzler, Rajarshi ChakrabartiUsing computer simulations in two dimensions (2D), we explore the structure and dynamics of a star polymer with three arms made of passive monomers immersed in a bath of active...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Theory and simulation of ligand functionalized nanoparticles – a pedagogical overview By pubs.rsc.org Published On :: Soft Matter, 2024, Advance ArticleDOI: 10.1039/D4SM00177J, Review ArticleThi VoSynthesizing reconfigurable nanoscale synthons with predictive control over shape, size, and interparticle interactions is a holy grail of bottom-up self-assembly.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation CFD simulation of silica dispersion/natural rubber latex mixing for high silica content rubber composite production By pubs.rsc.org Published On :: RSC Adv., 2024, 14,12612-12623DOI: 10.1039/D4RA01348D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ekaroek Phumnok, Phonsan Saetiao, Panut Bumphenkiattikul, Sukrittira Rattanawilai, Parinya KhongpromThe impeller configuration significantly influences on the hydrodynamics and mixing performance. The optimum design is the Ruston turbine with six blades set at 45 angle. The Norwood and Metzner scaling criteria is reliable to scale up of natural latex containing high silica content stirred tank.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Quinazolines and thiazolidine-2,4-dions as SARS-CoV-2 inhibitors: repurposing, in silico molecular docking and dynamics simulation By pubs.rsc.org Published On :: RSC Adv., 2024, 14,13237-13250DOI: 10.1039/D4RA02029D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sanadelaslam S. A. El-Hddad, Mohamed H. Sobhy, Ahmed El-morsy, Nabil A. Shoman, Khaled El-AdlThis paper presents an extensive analysis of COVID-19 with a specific focus on VEGFR-2 inhibitors as potential treatments.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation By pubs.rsc.org Published On :: Mol. Syst. Des. Eng., 2024, 9,409-422DOI: 10.1039/D3ME00176H, PaperMaxim Malyshev, Daria Guseva, Pavel KomarovA method for controlling the distribution and orientation of 2D fillers in the copolymer matrix is presented.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Correction: Blood-clotting model and simulation analysis of polyvinyl alcohol–chitosan composite hemostatic materials By pubs.rsc.org Published On :: J. Mater. Chem. B, 2024, 12,11265-11266DOI: 10.1039/D4TB90174F, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yifan Zhao, Junhong Hao, Zexin Chen, Mengmeng Li, Jianxun Ren, Xiaobing FuThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Nanomaterials and methods for cancer therapy: 2D materials, biomolecules, and molecular dynamics simulations By pubs.rsc.org Published On :: J. Mater. Chem. B, 2024, Advance ArticleDOI: 10.1039/D4TB01667J, Review ArticleWelela M. Kedir, Lunna Li, Yaw Sing Tan, Natasa Bajalovic, Desmond K. LokeNanomaterials made from 2D semiconductors and biomolecules are reviewed. Cell-nanoparticle interactions are examined in recent simulations. These nanomaterials and MD simulations reveal novel mechanisms and enable cancer drug delivery and targeting.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Material-agnostic characterization of spatially offset Raman spectroscopy in turbid media via Monte Carlo simulations By pubs.rsc.org Published On :: Analyst, 2024, 149,5463-5475DOI: 10.1039/D4AN01044B, PaperZuriel Erikson Joven, Piyush Raj, Ishan BarmanMonte Carlo simulations of spatially offset Raman spectroscopy (SORS) produce widely-applicable, quantitative frameworks for optimizing and interpreting SORS experiments.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Densification of sodium and magnesium aluminosilicate glasses at ambient temperature: structural investigations by solid-state nuclear magnetic resonance and molecular dynamics simulations By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27348-27362DOI: 10.1039/D4CP02431A, PaperMillena Logrado, Yara Hellen Firmo Gomes, Tomiki Inoue, Shingo Nakane, Yoshinari Kato, Hiroki Yamazaki, Akihiro Yamada, Hellmut EckertSuperposition of 17O triple-quantum magic-angle spinning NMR spectra of 20MgO–20Al2O3–60SiO2 (MAS**) and 20Na2O–20Al2O3–60SiO2 (NAS**) glasses prepared at ambient pressure (AP) and pressurized and decompressed at 25 GPa at room temperature (HP(25)).The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Experimental and simulation study of reverse micelles formed by aerosol-OT and water in non-polar solvents By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, 26,27772-27782DOI: 10.1039/D4CP03389B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Angie Mat'usová, Georgina Moody, Peter J. Dowding, Julian Eastoe, Philip J. CampSmall-angle neutron scattering and molecular dynamics simulations are used to characterise aerosol-OT reverse micelles. Simulations capture spontaneous self-assembly, compare favourably with experiments, and give microscopic information.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Optimization of preparation conditions and design of device configurations for Cu3AsS4 solar cells: a combined study of first-principles calculations and SCAPS-1D device simulations By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03392B, PaperYi Huang, Changqing Lin, Yang Xue, Bingyuan Huang, Dan HuangFormer studies have investigated the band structure and optoelectronic properties of Cu3AsS4 and suggested that it is a promising photovoltaic (PV) absorber. However, its power conversion efficiency (PCE) from experiments...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Investigation on the combustion mechanism for NF3/H2 in DF/HF chemical lasers: a new perspective based on deep potential molecular dynamics simulations By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP03014A, PaperYinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang, Jianyong LiuCombustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Simulation study of the conformation and dynamics of substrate-supported ring and linear polymer films By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02794A, PaperJianhua Huang, Hongzhu Ji, Jin Zhang, Zhunpeng WangRing polymers in substrate-supported films exhibit stronger adsorbability, less deformation, and similar dynamics suppression compared to linear polymers.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Structure and dynamics of aqueous VOSO4 solutions in conventional flow through cell design: a molecular dynamics simulation study By pubs.rsc.org Published On :: Phys. Chem. Chem. Phys., 2024, Advance ArticleDOI: 10.1039/D4CP02934H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Anwesa KarmakarA theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO4) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Synthesis, anticancer activity and molecular simulation of N-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)thioureas containing pyrimidine ring By pubs.rsc.org Published On :: New J. Chem., 2024, Accepted ManuscriptDOI: 10.1039/D4NJ00209A, PaperVu Ngoc Toan, Nguyen Dinh Thanh, Do Son Hai, Nguyen Minh TriA series of thioureas 7a-k containing pyrimidine and D-glucose moiety have been synthesized through the reaction between substituted 2-aminopyrimidines 3a-k and tetra-O-acetyl-β-D-glucopyranosyl isothiocyanate 6. The yields achieved were 55‒77%. The...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Unraveling the inhibitory potential of Rosetta designed de novo cyclic peptides on PARP7 through molecular dynamics simulations By pubs.rsc.org Published On :: New J. Chem., 2024, 48,7347-7355DOI: 10.1039/D4NJ00016A, PaperYuqi Zhu, Aamir Mehmood, Daixi LiCyclic peptides have the characteristics of antibodies and small molecules and have better advantages over small molecules.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Scientists use simulation to determine most ‘comfortable’ wall materials By www.thehindu.com Published On :: Mon, 28 Oct 2024 22:56:43 +0530 Eco-efficient wall materials, such as aerated autoclaved concrete blocks, enhance indoor comfort by significantly reducing temperatures in naturally ventilated houses Full Article Mumbai
simulation 21-Day Mars, Moon simulation in Ladakh By www.dnaindia.com Published On :: Sat, 02 Nov 2024 08:22:00 GMT The main aim or the analog mission in Ladakh is to explore new possibilities by mimicking the harsh conditions that are found on Mars and the Moon. Full Article Technology Science
simulation Are We Living In A Simulation? By www.wired.com Published On :: Wed, 15 Dec 2021 17:00:00 +0000 20 years ago, futurist Nick Bostrom published the first draft of his groundbreaking simulation argument, which asks, "Are you living in a computer simulation?" Public figures like Elon Musk and Neil deGrass Tyson have also broached this line of questioning. We asked Nick Bostrom to look at a few scenes from "The Matrix" films as he explains his simulation hypothesis. Full Article
simulation Monte Carlo simulations on temperature-dependent microstructure evolution of relaxor ferroelectric polymers By pubs.rsc.org Published On :: J. Mater. Chem. A, 2024, Accepted ManuscriptDOI: 10.1039/D4TA06242F, PaperTong Guan, Quan-Ao He, Shuang ChenPoly(vinylidene fluoride-trifluoroethylene) [P(VDF-TrFE)] relaxor ferroelectrics have drawn a lot of attention nowadays due to their excellent multifunctionality and extensive applications. However, the microstructures behind their relaxor behaviors have not been...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Characteristics and adsorption behavior of typical microplastics in long-term accelerated weathering simulation By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Accepted ManuscriptDOI: 10.1039/D4EM00062E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Fei Yu, Qiyu Qin, Xiaochen Zhang, Jie MaMicroplastics can function as carriers in the environment, absorbing various toxins and spreading to diverse ecosystems. Toxins accumulated in microplastics have the potential to be re-released, posing a threat. In...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Contribution of an instructional module, incorporating PhET simulations, to Rwanda students’ knowledge of chemical reactions and acids and bases through Social Interaction. By pubs.rsc.org Published On :: Chem. Educ. Res. Pract., 2025, Accepted ManuscriptDOI: 10.1039/D4RP00105B, PaperJean-Baptiste Ndagijimana, Jeannette Musengimana, Henriette Mushimiyimana, Evode MUKAMA, Olivier Habimana, Paulin Manirakiza , Jean Claude Dushimimana , Jean Pierre Alpha Munyaruhengeri , Samia Khan, Elizabeth LakinThe current study ascertained the influence an instructional module had on enhancing students’ understanding of chemical reactions and acid-base topics. The sample size for this study consisted of 197 students,...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Maharashtra-based Indala Institute pledges against animal experiments, adopts simulation software By www.thehindubusinessline.com Published On :: Sat, 09 Nov 2024 20:15:15 +0530 Spotlight on non-animal tools in education, says PETA calling for progressive science and research Full Article National
simulation Renewable Energy Integration into Smart Grids: A Multidisciplinary Approach to Technology Modelling and Simulation (ICREISG), International Conference on [electronic journal]. By encore.st-andrews.ac.uk Published On :: IEEE / Institute of Electrical and Electronics Engineers Incorporated Full Article
simulation 2020 Spring Simulation Conference (SpringSim) [electronic journal]. By encore.st-andrews.ac.uk Published On :: Full Article
simulation 2020 International Conference on Renewable Energy Integration into Smart Grids: A Multidisciplinary Approach to Technology Modelling and Simulation (ICREISG) [electronic journal]. By encore.st-andrews.ac.uk Published On :: IEEE / Institute of Electrical and Electronics Engineers Incorporated Full Article
simulation 2020 21st International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE) [electronic journal]. By encore.st-andrews.ac.uk Published On :: IEEE / Institute of Electrical and Electronics Engineers Incorporated Full Article
simulation A novel electrophoretic assisted hydrophobic microdevice for enhancing blood cell sorting: design and numerical simulation By pubs.rsc.org Published On :: Anal. Methods, 2024, 16,2368-2377DOI: 10.1039/D4AY00196F, PaperXinkun Chen, Xueye ChenMicrofluidic technology has great advantages in the precise manipulation of micro–nano particles, and the hybrid microfluidic separation technology has attracted much attention due to the advantages of both active and passive separation technology at the same time.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Design, synthesis, inhibitory activity, and molecular simulations study for D-glucose-conjugated thioureas containing pyrimidine ring as multitarget inhibitors against α-amylase, α-glucosidase, DDP-4, and PTP1B in Type 2 diabetes mellitus By pubs.rsc.org Published On :: RSC Med. Chem., 2024, 15,3395-3417DOI: 10.1039/D4MD00334A, Research ArticleVu Ngoc Toan, Do Son Hai, Hoang Thi Kim Van, Nguyen Minh Tri, Duong Ngoc Toan, Nguyen Thi Thanh Mai, Nguyen Dinh ThanhD-Glucose-conjugated thioureas from 2-aminopyrimidines had inhibitory activity against α-amylase, α-glucosidase, DPP-4, PTP1B. The cytotoxicity, inhibitory kinetics, and molecular simulations of the most potent inhibitors 8k, 8j, 8f, and 8h were studied.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Vorticity, statistical mechanics, and Monte Carlo simulation [electronic resource] / Chjan Lim, Joseph Nebus By darius.uleth.ca Published On :: New York : Springer, 2007 Full Article
simulation How simulation using AR, VR can facilitate learning By www.thehindu.com Published On :: Tue, 29 Oct 2024 06:30:00 +0530 Simulations in education, from earth-sun-moon system to antimicrobial resistance, enhance learning through interactive virtual experiences. Full Article Education
simulation Interfacial properties of a ZnO/PTFE composite from density functional tight-binding simulations By pubs.rsc.org Published On :: RSC Adv., 2024, 14,35097-35103DOI: 10.1039/D4RA06790H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Chol Ryu, Jun-Gi Ri, Yun-Sim Kim, Chung-Hyok Rim, Chung-Il Kim, Chol-Jun YuWe performed density functional tight-binding simulations of a ZnO/amorphous PTFE superlattice to reveal the interlayer binding strength, charge redistribution and enhancement of mechanical strength of the ZnO-reinforced PTFE plastic composites.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Rationalization of the light-induced electron injection mechanism in a model 1D ZnO nanowire-dye complex: insights from real-time TD-DFTB simulations By pubs.rsc.org Published On :: Nanoscale, 2024, 16,20280-20287DOI: 10.1039/D3NR06557J, PaperDalma M. Márquez, Carlos R. Lien-Medrano, Germán J. Soldano, Cristián G. SánchezZinc oxide nanowires (ZnO NWs) possess a unique one-dimensional (1D) morphology that offers a direct pathway for charge transport.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
simulation Fatigue and fracture of adhesively-bonded composite joints: behaviour, simulation and modelling / edited by A.P. Vassilopoulos By library.mit.edu Published On :: Sun, 10 May 2020 06:31:08 EDT Online Resource Full Article
simulation The LSSP spectre simulation (Cadence 5) fails with the following error By feedproxy.google.com Published On :: Sun, 10 May 2020 03:42:09 GMT What is the meaning of this error? I used already two ports (PORT1 and PORT2 for input and output, respectively. ------------------------------------------------------------------------------------------------------------------------- Also when I apply the PSP analysis for S-parameter the value of maximum S21 value (4.75 dB) is much lower than the maximum power gain (17.6 dB). while the same circuit is designed using ADS program the two values are approximately the same around (17.1 dB). Full Article
simulation Using SAS Simulation Studio to Test and Validate SAS/OR Optimization Models By feedproxy.google.com Published On :: 2016-08-25T12:00:00Z This paper begins with a look at both optimization modeling and discrete-event simulation modeling, and explores how they can most effectively work together to create additional analytic value. It then considers two examples of a combined optimization and simulation approach and discusses the resulting benefits. Full Article
simulation Hepatitis C drugs may help fight COVID-19, supercomputer simulations suggest By www.oneindia.com Published On :: Tue, 05 May 2020 14:18:42 +0530 Berlin, May 5: Several drugs approved for the treatment of hepatitis C viral infection have been identified as potential candidates against COVID-19 caused by the SARS-CoV-2 coronavirus, according to a study based on extensive calculations using supercomputer simulations. Full Article
simulation Full strain tensor measurements with X-ray diffraction and strain field mapping: a simulation study By scripts.iucr.org Published On :: 2020-04-15 Strain tensor measurements are important for understanding elastic and plastic deformation, but full bulk strain tensor measurement techniques are still lacking, in particular for dynamic loading. Here, such a methodology is reported, combining imaging-based strain field mapping and simultaneous X-ray diffraction for four typical loading modes: one-dimensional strain/stress compression/tension. Strain field mapping resolves two in-plane principal strains, and X-ray diffraction analysis yields volumetric strain, and thus the out-of-plane principal strain. This methodology is validated against direct molecular dynamics simulations on nanocrystalline tantalum. This methodology can be implemented with simultaneous X-ray diffraction and digital image correlation in synchrotron radiation or free-electron laser experiments. Full Article text
simulation Simulation of small-angle X-ray scattering data of biological macromolecules in solution By scripts.iucr.org Published On :: 2020-02-18 This article presents IMSIM, an application to simulate two-dimensional small-angle X-ray scattering patterns and, further, one-dimensional profiles from biological macromolecules in solution. IMSIM implements a statistical approach yielding two-dimensional images in TIFF, CBF or EDF format, which may be readily processed by existing data-analysis pipelines. Intensities and error estimates of one-dimensional patterns obtained from the radial average of the two-dimensional images exhibit the same statistical properties as observed with actual experimental data. With initial input on an absolute scale, [cm−1]/c[mg ml−1], the simulated data frames may also be scaled to absolute scale such that the forward scattering after subtraction of the background is proportional to the molecular weight of the solute. The effects of changes of concentration, exposure time, flux, wavelength, sample–detector distance, detector dimensions, pixel size, and the mask as well as incident beam position can be considered for the simulation. The simulated data may be used in method development, for educational purposes, and also to determine the most suitable beamline setup for a project prior to the application and use of the actual beamtime. IMSIM is available as part of the ATSAS software package (3.0.0) and is freely available for academic use (http://www.embl-hamburg.de/biosaxs/download.html). Full Article text
simulation Monte Carlo simulation of neutron scattering by a textured polycrystal By scripts.iucr.org Published On :: 2020-03-30 A method of simulating the neutron scattering by a textured polycrystal is presented. It is based on an expansion of the scattering cross sections in terms of the spherical harmonics of the incident and scattering directions, which is derived from the generalized Fourier expansion of the polycrystal orientation distribution function. The method has been implemented in a Monte Carlo code as a component of the McStas software package, and it has been validated by computing some pole figures of a Zircaloy-4 plate and a Zr–2.5Nb pressure tube, and by simulating an ideal transmission experiment. The code can be used to estimate the background generated by components of neutron instruments such as pressure cells, whose walls are made of alloys with significant crystallographic texture. As a first application, the effect of texture on the signal-to-noise ratio was studied in a simple model of a diffraction experiment, in which a sample is placed inside a pressure cell made of a zirconium alloy. With this setting, the results of two simulations were compared: one in which the pressure-cell wall has a uniform distribution of grain orientations, and another in which the pressure cell has the texture of a Zr–2.5Nb pressure tube. The results showed that the effect of the texture of the pressure cell on the noise of a diffractogram is very important. Thus, the signal-to-noise ratio can be controlled by appropriate choice of the texture of the pressure-cell walls. Full Article text
simulation Takagi–Taupin dynamical X-ray diffraction simulations of asymmetric X-ray diffraction from crystals: the effects of surface undulations By journals.iucr.org Published On :: Dynamical X-ray diffraction simulations of very asymmetric diffraction from single crystals of silicon were made to accompany an experimental rocking-curve topography study reported in a seperate paper. Effects on rocking curves were found and are reported. The development of Uragami [(1969), J. Phys. Soc. Jpn, 27, 147–154] for Takagi–Taupin simulations was followed and applied to the case of both convex and concave surface undulations. Full Article text
simulation Powerful computer simulations show how spiral galaxies get their arms By insider.si.edu Published On :: Wed, 03 Apr 2013 12:25:13 +0000 Spiral galaxies are some of the most beautiful and photogenic residents of the universe. Our own Milky Way is a spiral. Our solar system and […] The post Powerful computer simulations show how spiral galaxies get their arms appeared first on Smithsonian Insider. Full Article Research News Science & Nature Space astronomy astrophysics Center for Astrophysics | Harvard & Smithsonian galaxies Smithsonian Astrophysical Observatory
simulation 3D simulations reveals why the Sun flips its magnetic field every 11 years By insider.si.edu Published On :: Thu, 27 Jul 2017 01:38:50 +0000 Using new numerical simulations and observations, scientists may now be able to explain why the Sun’s magnetic field reverses every eleven years. This significant discovery […] The post 3D simulations reveals why the Sun flips its magnetic field every 11 years appeared first on Smithsonian Insider. Full Article Research News Science & Nature Space Center for Astrophysics | Harvard & Smithsonian Smithsonian Astrophysical Observatory
simulation Simulations of Brownian particle motion By feedproxy.google.com Published On :: Fri, 20 Mar 2020 13:58:55 +0000 Today’s post is by Owen Paul, who is a Student Ambassador Technical Program Specialis. He himself was a student ambassador before joining MathWorks, and he was featured in the Community... read more >> Full Article Picks
simulation New flood simulation tool improves collaboration on flood management By ec.europa.eu Published On :: Thu, 05 Nov 2015 11:11:11 GMT A new tool for flood simulation and visualisation is accessible for both experts and practitioners, allowing them to collaborate better on flood planning and relief. Among other features, the new system includes 3D simulations, rainfall simulation and water flow data. Full Article