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Search results for: x-ray crystal structures
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Modelling of concrete facture at aggregate level using DEM based on x-ray mu CT images of internal structure
PublicationW artykule pokazano wyniki dyskretne DEM dla pękania betonu poddanego zginaniu. Beton został symulowany jako ośrodek 4-fazowy. Mikrostrukturę betonu określono na podstawie zdjęć uzyskanych mikro-tomografem. Szczególną uwagę zwrócono na zjawiska mikrostrukturalne podczas zarysowania na poziomie kruszywa.
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The structure of Bi2VO5.5 ceramic prepared by 3 different ways measured with X-ray diffraction
Open Research DataThe structure of Bi2VO5.5 ceramics was measured by XRD.
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X-Ray diffraction of the metallic nanostructures
Open Research DataMetallic nanostructures (gold and silver) were manufactured as a thermal annealing of gold or silver thin film. Gold films with thickness of 2.8 nm were deposited on a silicon substrates using a table-top dc magnetron sputtering coater (EM SCD 500, Leica), equipped with quartz microbalance for in-situ thickness measurements. Films were deposited from...
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Structure of EstA esterase from psychrotrophic Pseudoalteromonas sp. 643A covalently inhibited by monoethylphosphonate.
PublicationThe crystal structure of the esterase EstA from the cold-adapted bacteriumPseudoalteromonas sp. 643A was determined in a covalently inhibited form at aresolution of 1.35 A˚. The enzyme has a typical SGNH hydrolase structureconsisting of a single domain containing a five-stranded beta-sheet, with threehelices at the convex side and two helices at the concave side of the sheet, and isornamented with a couple of very short helices...
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Structural studies of a cold-adapted dimeric Beta-D-galactosidase from Paracoccus sp. 32d
PublicationThe crystal structure of a novel dimeric [beta]-D-galactosidase from Paracoccus sp. 32d (Par[beta]DG) was solved in space group P212121 at a resolution of 2.4 Å by molecular replacement with multiple models using the BALBES software. This enzyme belongs to glycoside hydrolase family 2 (GH2), similar to the tetrameric and hexameric [beta]-D-galactosidases from Escherichia coli and Arthrobacter sp. C2-2, respectively. It is the second...
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Anticancer Study on IrIII and RhIII Half-Sandwich Complexes with the Bipyridylsulfonamide Ligand
PublicationTwo non-platinum compounds, organometallic half-sandwich complexes [(η 5 -Cp)IrCl(L)]PF 6 (1) and [(η 5 -Cp)RhCl(L)]PF 6 (2) were prepared by treating pentamethylcyclopentadienyl chloride dimers of iridium(III) or rhodium(III) with the obtained 4-amino-N-(2,2'-bipyridin-5- yl)benzenesulfonamide ligand (L) and ammonium hexafluorophosphate. The crystal structures of ligand (L) and complexes 1 and 2 were obtained and then analyzed. Coordination...
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Engineering TADF, Mechanochromism, and Second Harmonic Up- conversion Properties in Regioisomeric Substitution Space
PublicationThis research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (ortho- isomer), DPAMCN (meta-isomer), and DPAPCN (para-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ~ 106 s-1; the underlying cause being the minimum singlet-triplet splitting energy or ∆EST and maximum SOC (spin-orbit...
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X-ray diffraction spectra of nitrogen-doped carbon in hybrid materials containing praseodymium oxide
Open Research DataX-ray powder diffraction patterns of samples were carried out by Philips X’Pert diffractometer, which was radiated by graphite monochromatized Cu Kα (l equal 1.540598). The operating voltage was maintained at 40 kV, the current was maintained at 30 mA and analyzed in the range from 20° to 90°. The data presented confirmed the presence of the PrBSCF...
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Catena-Poly[{[mu]-[eta]5:[eta]5-1-[2-(dimethylamino)ethyl-[kappa]N]cyclopentadienyl}-lithium(I)-([mu]-1,1,3,3-tetra-tert-butyltriphosphane-[kappa]3P2:P1,P3)lithium(I)]
PublicationThe title compound, [Li2(C9H14N)(C16H36P3)]n, is a by-product of the reaction of [Cp(C5H4CH2CH2NMe2)ZrCl2]n with tBu2P-P(SiMe3)Li in toluene. It is a coordination polymer composed of infinite chains running along [010]. One Li(I) atom is chelated by the cyclopentadienyl ring and and the N atom of the scorpionate ligand and a P atom, whereas the other Li(I) atom is coordinated by the backside of the cyclopentadienyl ring and two...
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Synthesis and properties of HoT2Al20 (T = Ti, V, Cr) intermetallic cage compounds
PublicationPolycrystalline samples of HoT2Al20 (T = Ti, V, Cr) intermetallics were synthesized using a step-wise arc-melting technique. All three compounds adopt the CeCr2Al20-type crystal structure with Ho atoms positioned inside oversized icosahedral cages formed by Al atoms. The structure of HoV2Al20 compound is reported. The materials properties were studied by means of electrical resistivity, magnetic susceptibility, and specific heat...
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CALIBRATION OF LOW ENERGY X-RAY EXPERIMENTAL SETUP WITH STRONGLY FILTERED BEAM USING DATA FROM A SEMICONDUCTOR AND A THERMOLUMINESCENT DETECTORS
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Determination of selenium by X-ray fluorescence spectrometry using dispersive solid-phase microextraction with multiwalled carbon nanotubes as solid sorbent
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Structure evolution of V2O5 thin films deposited on silicon substrate - High-Temperature X-ray Diffraction
Open Research DataThe DataSet contains the XRD patterns of V2O5 thin films deposited on silicon substrates (111). The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on the silicon substrate. The structure was measured in-situ during heating between 50-800°C under...
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Formation, crystal and molecular structures of heteroleptic zinc(II) tri-tert-butoxysilanethiolates with ZnNO2S2 and ZnN2S2 coordination pattern.
PublicationZsyntetyzowano pięć tri-tert-butoksysilanotiolanów cynku zawierających jako dodatkowe ligandy heterocykliczne, zasady azotowe. Wzór ogólny tych kompleksów to Zn(SSi(OBut)3)2L, gdzie L=alfa-pikolina, 2,4-lutydyna, N-metyloimidazol lub Zn(SSiOBut)3)2L2, gdzie L=N-metyloimidazol lub pirydyna. Określono strukturę krystaliczną otrzymanych związków oraz zmierzono widma IR i NMR.
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The structure of strontium–borate glass-ceramics containing crystalites of Bi2VO5.5. measured with X-ray diffraction and SEM methods
Open Research DataThe structure of strontium–borate glass-ceramics containing Bi2VO5.5 crystallites was measured by XRD and SEM.
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Topochemical, Single‐Crystal‐to‐Single‐Crystal [2+2] Photocycloadditions Driven by Chalcogen‐Bonding Interactions
PublicationThe face-to-face association of (E)-1,2-di(4-pyridyl)ethylene (bpen) molecules into rectangular motifs stabilized for the first time by chalcogen bonding (ChB) interactions is shown to provide photoreactive systems leading to cyclobutane formation through single-crystal-to-single-crystal [2+2] photodimerizations. The chelating chalcogen bond donors are based on original aromatic, ortho-substituted bis(selenocyanato)benzene derivatives...
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Structure evolution of V2O5 thin films deposited on quartz glass substrate - High-Temperature X-ray Diffraction
Open Research DataThe DataSet contains the XRD patterns of V2O5 thin films deposited on guartz glass. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on the quartz glass substrate. The structure was measured in-situ during heating between 50-800°C under synthetic...
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Reconstructing human impact on peatland development during the past 200 years in CE Europe through biotic proxies and X-ray tomography
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X-ray photoelectron spectroscopy, Raman and photoluminescence studies on formation of defects in Cu:ZnO thin films and its role in nonlinear optical features
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Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information
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Bromidotetrakis(2-ethyl-1H-imidazole-KN3)copper(II) bromide
PublicationThe CuII ion in the title complex, [CuBr(C5H8N2)4]Br, is coordinated in a square-pyramidal geometry by four N atoms of imidazole ligands and one bromide anion in the apical position. In the crystal, the ions are linked by a 3-D network of N-H---Br and CH---Br hydrogen bonds.
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Synthesis and reactivity of 2,2,4,4-Tetrakis(tri-tertbutoxysilane-thiolato)-1,3,2,4-dithiadistannetane - crystal and molecular structures of two polymorphic forms
PublicationTytułowy związek [Sn(μ-S){SSi(OtBu)3}2]2 (1), zawierający dwa, 4-koordynacyjne atomy cyny, krystalizuje w dwóch odmianach polimorficznych. Forma ortorombowa-1a, została otrzymana w reakcji (tBuO)3SiSH i Et3N z SnCl2, podczas gdy forma trójskośna-1b, w reakcji z SnCl4 jako substratem. Struktura krystaliczna i cząsteczkowa obydwu odmian polimorficznych została wyznaczona przez badania metodą Rentgenowskiej Analizy Strukturalnej,...
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Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublicationA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
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The structure of 50(2Bi2O3-V2O5)-50SrB4O7 measured with X-ray diffraction method during heating
Open Research DataThe structure changes of 50(2Bi2O3-V2O5)-50SrB4O7 glass occurred during increase in temperature was measured by XRD.
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The structure of strontium–borate glasses and glass-ceramics containing nanocrystallites of Bi2VO5.5. measured with X-ray diffraction method
Open Research DataThe structure of strontium–borate glasses and glass-ceramics containing Bi2VO5.5 nanocrystallites was measured by XRD.
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublicationIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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Efficient method for octahedral NH2-MIL-125 (Ti) synthesis: Fast and mild conditions
PublicationA new hot injection method for preparing octahedral NH2-MIL-125 (Ti) was developed. This method is six times faster and conducted under milder conditions, i.e., at 120°C in a flask, and exhibits higher crystal formation efficiency than the commonly used solvothermal method while maintaining comparable structural, optical, and photocatalytic properties.
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Agnieszka Witkowska dr hab. inż.
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The Use of Liquid Crystal Thermography in Selected Technical and Medical Applications—Recent Development
PublicationThermochromic liquid crystals (TLC) and true-colour digital image processing have been successfully used in non-intrusive technical, industrial and biomedical studies and applications. Thin coatings of TLC at surfaces are utilized to obtain detailed temperature distributions and heat transfer rates for steady or transient processes. Liquid crystals also can be used to make the temperature and velocity fields in liquids visible...
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New examples of N^(+)-H···^(-)S hydrogen bonds: Synthesis and X-ray study of selected secondary ammonium tri-tert-butoxysilanethiolates
PublicationTri-tert-butoksysilanotiol reagując z aminami drugorzędowymi: Et2NH, morfoliną, dicykloheksyloaminą i 2,2,4,4-tetrametylopiperydyną daje odpowiednie sole amoniowe. Jak wykazują rentgenowskie badania strukturalne wszystkie te związki tworzą w ciele stałym jednostki dimeryczne {RS(-), R'NH2(+)}2, powiązane wiązaniami wodorowymi typu: N(+)-H···(-)S.
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Crystal Structure of N-(2-Benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide
PublicationThe crystal structure of N-(2-benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide indicates that the compound crystallizes in the monoclinic C2/c space group with eight molecules in the unit cell. The heteroatoms from the amide group form a chain of intermolecular N-H ··· O hydrogen bonds propagating along the b axis. The carbonyl group from the benzoyl substituent participates in short contacts with two H-atoms from the ethyl or...
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The structure of strontium–borate glasses and glass-ceramics containing bismuth and vanadium oxides measured with X-ray diffraction method
Open Research DataThe structure of strontium–borate glasses and glass-ceramics containing bismuth and vanadium oxides was measured by XRD.
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Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl3 surface
PublicationWe investigate the experimentally challenging CrCl3 surface by photon energy dependent photoemission (PE). The core and valence electrons after cleavage of a single crystal, either in a ultrahigh vacuum (UHV) or in air, are studied by keeping the samples at 150 1C, aiming at confirming the atomic composition with respect to the expected bulk atomic structure. A common spectroscopic denominator revealed by data is the presence of...
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Evidence for SrHo2O4 and SrDy2O4 as model J1- J2 zigzag chain materials
PublicationNeutron diffraction and inelastic spectroscopy is used to characterize the magnetic Hamiltonian of SrHo2O4 and SrDy2O4. Through a detailed computation of the crystal-field levels we find site-dependent anisotropic single-ion magnetism in both materials, and diffraction measurements show the presence of strong one-dimensional spin correlations.Our measurements indicate that competing interactions of the zigzag chain, combinedwith...
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The Use of Liquid Crystal Thermography an Image Processing in Heat and Fluid-Flow Research
PublicationLiquid crystal thermography (LCT) have been used in many technical, industrial and biomedical applications [1]. During over 20 years it has been successfully applied in Department of Energy and Industrial Apparatus at Gdansk University of Technology for visualization of steady-state and transient temperature fields. In order to demonstrate feasibility of LCT techniques in practical heat transfer contexts, the authors have performed...
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Thermal Energy Development in Magnetohydrodynamic Flow Utilizing Titanium Dioxide, Copper Oxide and Aluminum Oxide Nanoparticles: Thermal Dispersion and Heat Generating Formularization
PublicationThe main aim of this article heat transfer in thermal engineering deals with the production, use, transformation, and transfer of thermal energy. Engineering and industrial fields including food packaging, the production of food additives, electronic cooling, microturbines, etc. heavily rely on heat transmission. Due to its intriguing potential in industries like the production of polymers, paper, crystal glass, etc., scientists...
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Syntheses and crystal structures of lithium derivatives of diphosphanes R2P-P(SiMe3)Li·3L, R = Ph, iPr and iPr2N, L = THF or DME
PublicationW wyniku reakcji R2P-P(SiMe3)2 z BuLi w THF lub DME powstają pochodne litowe difosfanów R2P-P(SiMe3)Li·3L. Dla R = iPr oraz iPr2N powstają sole R2P-P(SiMe3)Li·3THF, w których atom litu jest czterokrotnie koordynowany a dla R = Ph powstaje sól [Li·3DME]+[Ph2P-PSiMe3]-, która posiada budowę jonową. W reakcji BuLi z Ph2P-P(SiMe3)2 powstają znaczne ilości produktów ubocznych: Ph2P-PPh2 i LiP(SiMe3)2.
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Coordination complexes of Mn(II), Co(II), Ni(II), Zn(II) and Cd(II) with histaminol – Crystal structures and formation constants in aqueous solution
PublicationStability constants were determined for a series of coordination complexes of Mn(II), Co(II), Ni(II), Zn(II) and Cd(II) with histaminol in aqueous solution. The tendency of histaminol to form chelate complexes has been confirmed by the isolation of several complex species in the monocrystalline form and determination of their molecular structures.
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XRD (X-ray Diffraction) of titanium dioxide coated nickel foams
Open Research DataThese data include XRD patterns of titanium dioxide coated nickel foams heated at 400, 500 and 600C in argon atmosphere.
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X-ray Photoelectron Spectroscopy studies of laser-induced titania nanotubes
Open Research DataThis dataset contains the results of high-resolution XPS studies obtained during the formation of the hollow nanopillar arrays through the laser-induced transformation of titania nanotubes.
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Powder x-ray diffraction pattern of polycrystalline synthetic leningradite, PbCu3V2O8Cl2
Open Research DataPolycrystalline sample of Cu2+ (S=1/2) antiferromagnetic PbCu3V2O8Cl2 (synthetic analogue of the mineral leningradite) was prepared by solid state reaction of PbCl2, CuO, and V2O5.
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π-Indenyl substituted zirconium compounds containing terminal bonded phosphanylphosphido ligands [Ind2Zr(Cl){(Me3Si)P–PR2-κP1}]. Synthesis, X-ray analysis and NMR studies
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Lower rim substituted p-tert-Butylcalix[4]arenes: Part XI. New ester derivatives of calix[4]arene, their ionophoric properties and x-ray structure studies
PublicationPrzedstawiono syntezę 6-ciu nowych estrowych pochodnych kaliks[4]arenuw konformacji stożkowej. Pierwsze badania kompleksowania jonów metali przeprowadzone w membranach elektrod jonoselektywnych (ISE) potwierdziły kompleksowanie jonów sodu w sposób selektywny. Zaprezentowano strukturę rentgenowską monokryształów związku 6.
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SEM (Scanning Electron Microscopy) and SEM-EDS (Scanning Electron Microscopy with Energy Dispersive X-ray Spectroscopy) images of nickel (Ni) foam as received, after photocatalysis and after oxidation at 500_C.
Open Research DataThis dataset contains SEM (Scanning Electron Microscopy) and SEM-EDS (Scanning Electron Microscopy with Energy Dispersive X-ray Spectroscopy) images of Ni (nickel) foam as received from the supplier, after photocatalytic treatment and after oxidation at 500C. The detailed equipment and measurement data was described in "readme SEM.txt" file
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Opinia o nowej technologii planowanej do wdrożenia w ramach inwestycji na którą ma być udzielony kredyt technologiczny: ''Sposób wytwarzania drzwi zewnętrznych o podwyższonym wskaźniku przenikalności cieplnej oraz podwyższonej odporności na wilgoć, w tym drzwi z przeszkleniem''
PublicationOpinię o nowej technologii opracowano dla Banku Gospodarstwa Krajowego na podstawie Ustawy z dnia 30 maja 2008 r. o niektórych formach wspierania działalności innowacyjnej (Dz. U. z 2008 r. Nr 116, poz. 730) z późniejszymi zmianami. Jednostką Naukową wystawiającą Opinię był Wydział Mechaniczny PG. Opinia dotyczyła projektu zatytułowanego "Wdrożenie innowacyjnej technologii energooszczędnych zewnętrznych drzwi stalowych". Podmiotem...
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Histaminol and Its Complexes with Copper(II) - Studies in Solid State and Solution
PublicationHistaminol [4(5)-(B-hydroxyethyl)imidazole, 4-(1H-imidazol-2-yl)ethanol, L] is an analogue of histamine and its minor metabolite. So far its properties have not been studied in detail due to the synthetic difficulties. Here, the structure and acid-base properties of histaminol, as well as the results of studies on its copper(II) complexes in solid state and aqueous solution are reported. Stability constants of the histaminol–CuII...
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Leszek Ziemczonek dr
PeopleUniversity education 1973-1978 – Nicolaus Copernicus University in Toruń, University of Gdańsk in Gdańsk, Mathematical Physics, M. Sc. 1979 – Diploma of Postgraduate Studies, Pedagogics 1989 – Institute of Physics, Polish Academy of Sciences in Warsaw, Theoretical Physics, Ph. D. 2010-2012 – Diploma of Postgraduate Studies, Mathematics Training: · 09.1983 – Trieste (Italy) – International Centre for Theoretical Physics...
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XRD (X-ray diffraction) patterns of WS2/userGOx (composites of tungsten disulfide and ultrafast self-expanded and reduced graphene oxide), ex-WS2 (exfoliated tungsten disulfide) and GO (graphene oxide)
Open Research DataThese data contain XRD (X-ray diffraction) patterns of WS2/userGOx (composites of tungsten disulfide and ultrafast self-expanded and reduced graphene oxide), ex-WS2 (exfoliated tungsten disulfide) and GO (graphene oxide). The data were collected for samples obtained from three ex-WS2:GO dispersions - with 1:1, 1:2, and 2:1 weight ratios.
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublicationAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Ultrasonic wave propagation, digital image correlation and X-ray micro-computed tomography measurements of concrete during splitting (cube #3)
Open Research DataThe DataSet contains the results of the mechanical behaviour of a concrete cube under the splitting test. The cube had dimensions 70 x 70 x 70 cm3 and was made of concrete with the following ingredients: cement type CEM I 42.5R (330 kg/m3), water (165 kg/m3), aggregate 0/2 mm (710 kg/m3), aggregate 2/8 mm (664 kg/m3), aggregate 8/16 mm (500 kg/m3),...