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Data for publication: „Nanoalignment by critical Casimir torques”
No full textDane źródłowe do rysunków powiązanej publikacji</p
Praseodymium doping effect on the superconducting properties of FeSe0.5Te0.5 bulks under ambient and high-pressure growth conditions
No full textExperimental data collected for the preparation of the manuscript: "Praseodymium doping effect on the superconducting properties of FeSe0.5Te0.5 bulks under ambient and high-pressure growth conditions"Physica C: Superconductivity and its applications 633 (2025) 1354729Abstract:A series of Pr-doped FeSe0.5Te0.5 (Fe1-xPrxSe0.5Te0.5; x = 0 to 0.3) bulks are prepared by conventional synthesis process at ambient pressure (CSP), and high gas pressure and high temperature synthesis (HP-HTS) methods. These bulks are well characterized by structural and microstructural analysis, Raman spectroscopy, transport, and magnetic measurements. The HP-HTS process of the parent bulks has enhanced the onset transition temperature (Tconset) by 1.5 K and the critical current density (Jc) by two orders of magnitude compared to the CSP method. Pr-doped FeSe0.5Te0.5 up to 10 % doping content prepared, either CSP or HP-HTS, slightly increases the unit cell volume, and high-pressure growth produces an almost pure superconducting phase, which confirms the successful Pr-doping at Fe sites. Raman spectroscopy measurements and DFT calculations suggest the substitution of Pr-atoms in the interlayer spacing of Fe(Se,Te) lattice. High-pressure growth of Fe1-xPrxSe0.5Te0.5 also makes the sample less dense compared to the parent sample grown by HP-HTS. Transport and magnetic measurements depict that Tconset is almost unaffected by Pr-doping, whereas Jc of Pr-doped FeSe0.5Te0.5 is enhanced by one order of magnitude relative to the parent sample developed by CSP but lower than that of the parent sample grown by HP-HTS. Hence, Pr- doping at Fe sites preserves Tconset and improves Jc of FeSe0.5Te0.5 regardless of the doping contents and growth conditions. These results are promising for the practical application of iron-based superconductors to improve Jc properties without affecting Tconset through CSP process and congruent with discoveries from other superconductors, like cuprates and MgB2.[In the published article, Figure 3, Figure 4 and Figure 5, Figure 6 are elemental mapping for the constituent elements and scanning electron microscope (SEM) image of PrxFe1-xSe0.5Te0.5, samples, respectively]Fig. 1. Powder X-ray diffraction (XRD) patterns of PrxFe1-xSe0.5Te0.5 bulks (x = 0, 0.01, 0.02, 0.03, 0.05, 0.07, 0.1 and 0.2 and 0.3) prepared at the room temperature by (a) CSP and (b) HP-HTS process. The variation of the calculated lattice parameters (c) ‘a’ (d) ‘c’ and (e) the lattice volume (V) with the nominal Pr substitution level (x) for all Pr-doped samples either prepared by CSP (closed symbol) or HP-HTS (open symbol) process. The lattice parameters and lattice volume for Gd-added FeSe0.5Te0.5 are also included in the previously published paper in Figure 1(c), (d) and (e). The tetragonal phase of FeSe0.5Te0.5 was observed as the superconducting phase.Fig. 2. Raman scattering study of polycrystalline FeSe0.5Te0.5 doped with Pr. (a) Experimental Raman spectrum collected at room temperature from the surface of parent FeSe0.5Te0.5 using high laser power (4 mW). Green spectrum from the paper of Zargar et al. 2015 [30] illustrates one of many examples of misinterpreted phonon assignments for FeSe0.5Te0.5. (b) Experimental Raman spectrum collected at low-temperature, under gaseous nitrogen atmosphere using medium laser power (0.8 mW). (c) Representative low-temperature Raman spectra of FeSe0.5Te0.5 with addition of Pr: 5 at. % (x = 0.05) acquired using low and medium laser power of 0.08 mW and 0.8 mW (red and blue spectrum respectively). The assignment of detected signals related to molecular rotation of nitrogen and lattice vibrations of Pr-doped FeSe0.5Te0.5 is shown for the spectrum collected at medium laser power. For comparison, positions of Fe related lattice modes in both spectra are indicated by arrow headed lines. An enlarged fragment of the red spectrum along with peaks fitted by Lorentz shape are shown in the inset. (d) Raman frequencies of respective lattice modes measured in parent compound (FeSe0.5Te0.5) and materials with Pr addition (5 and 10 at. %) were observed for two series of samples synthesized at ambient and high-pressure conditions (full and empty symbols respectively). Experimental data on the frequency of Se/Te and Fe related phonons modes from earlier reported studies for single crystalline materials Fe0.95Se0.56Te0.44 [31], Fe1.09Te [31] and FeSe0.5Te0.5 [32] are included for comparison.Fig. 3. Elemental Mapping of the constituent elements of various PrxFe1-xSe0.5Te0.5 bulks prepared by CSP: (i) Parent x = 0 (ii)x = 0.02 (iii)x = 0.05 (iv)x = 0.1 (v)x = 0.3 samples.Fig. 4. Elemental Mapping of the constituent elements of various PrxFe1-xSe0.5Te0.5 bulks prepared by HP-HTS: (i) Parent x = 0_HIP (ii)x = 0.02_HIP (iii)x = 0.05_HIP (iv)x = 0.1_HIP.Fig. 5. Back-scattered (BSE) images of PrxFe1-xSe0.5Te0.5 polycrystalline samples prepared by CSP where pores and hexagonal phases (H) are marked using arrows: (a)-(c) for parent x = 0; (d)-(f) for x = 0.02; (g)-(i) for x = 0.05; (j)-(l) for x = 0.1; and (m)-(o)x = 0.3.Fig. 6. Back-scattered (BSE) images of PrxFe1-xSe0.5Te0.5 polycrystalline samples prepared by HP-HTS where pores and hexagonal phases(H) are marked using arrows: (a)-(c) for parent x = 0_HIP; (d)-(f) for x = 0.02_HIP; (g)-(i) for x = 0.05_HIP; (j)-(l) for x = 0.1_HIP.Fig. 7. (a) The temperature dependence of resistivity for PrxFe1-xSe0.5Te0.5 (x = 0, 0.01, 0.02, 0.03, 0.05, 0.07, 0.1) samples prepared by CSP up to room temperature (b) The variation of the resistivity (ρ) with the temperature for PrxFe1-xSe0.5Te0.5 bulks for x = 0.2 and 0.3. The inset figure shows the low-temperature variation of the resistivity for these samples. (c) Low-temperature resistivity up to 16 K temperature of PrxFe1-xSe0.5Te0.5 bulks prepared by CSP (d) The temperature variation of the resistivity under different currents (I = 5, 10 and 20 mA) for PrxFe1-xSe0.5Te0.5 samples x = 0, 0.02, 0.05 and 0.1 prepared by CSP method.Fig. 8. (a) Samples prepared by HP-HTS: (a) the temperature dependence of the resistivity of PrxFe1-xSe0.5Te0.5 bulks up to room temperature for x = 0, 0.02, 0_HIP and 0.02_HIP. The inset figure shows the low-temperature resistivity of these samples in the temperature range 10–16 K. (b) The variation of resistivity of PrxFe1-xSe0.5Te0.5 bulks for x = 0.01_HIP, 0.05_HIP and 0.1_HIP till 250 K (c) The temperature dependence of the resistivity under different currents (I = 5, 10 and 20 mA) for x = 0_HIP and 0.02_HIP x = 0_HIP shows no dependence on applied current.Fig. 9. The temperature dependence of the normalized magnetic susceptibility (χ = 4πM/H) measured under zero field-cooled (ZFC) and field-cooled (FC) modes in an applied magnetic field H = 50 Oe for PrxFe1-xSe0.5Te0.5 bulks prepared by (a) CSP and (b) HP-HTS. (c) The variation of critical current density (Jc) with respect to the applied magnetic field for PrxFe1-xSe0.5Te0.5 bulks (x = 0, 0_HIP, 0.01, 0.01_HIP, 0.02, 0.02_HIP, 0.05 and 0.1) up to 9 T and at 7 K. The inset figure shows the hysteresis loop (M-H) for the sample x = 0.02 and 0.02_HIP.Fig. 10. The variation of (a) the onset transition temperature (Tc) (b) the transition width (ΔT) (c) the room temperature resistivity (ρ300K) (d) residual resistivity ratio (RRR = ρ300K / ρ20K) (e) the critical current density (Jc) at 7 K for H = 0 T (closed symbol) and 3 T (open symbol) for PrxFe1-xSe0.5Te0.5 bulks prepared by CSP with respect to the nominal contents (x) of Pr-doping or Gd-additions.Fig. 11. The variation of (a) the onset transition temperature (Tc) (b) the transition width (ΔT) (c) the room temperature resistivity (ρ300K) (d) residual resistivity ratio (RRR = ρ300K / ρ20K) (e) the critical current density (Jc) at 7 K for H = 0T (closed symbol) and 3 T (open symbol) for PrxFe1-xSe0.5Te0.5 bulks prepared by HP-HTS with respect to the nominal contents (x) of Pr substitutions or Gd- additions.</p
Hierarchical Co3O4 anode for high-performance Na-ion battery
No full textIn this work, we aimed to address the challenges of using Co₃O₄ as an anode material for sodium-ion batteries (SIBs), particularly its poor electrical conductivity, severe volume expansion during cycling, and significant irreversible capacity loss.To overcome the above challenges, we developed a hierarchical Co₃O₄ nanostructure using a two-step heating process (low-temperature preheating followed by high-temperature calcination) which resulted in an interconnected, porous network that significantly improved charge transport and buffered volume fluctuations and optimized the crystallinity of the material via enhancing the Co³⁺ states to improvise the electrochemical activity.The engineered electrode demonstrated a high reversible capacity (70% of the theoretical limit at 25 mA/g), excellent rate performance (123 mAh/g at 1 A/g), and stable cycling with 82% capacity retention after 250 cycles at 1 A/g. Further, the electrochemical impedance spectroscopy (EIS) has been performed, confirmed a significant reduction in charge transfer resistance (Rct), which facilitated better Na-ion kinetics.Further to understand the storage mechanism, in-situ Raman spectroscopy has employed, revealed a conversion-type Na-ion storage process. The ex-situ ToF-SIMS and TEM analysis has also performed that confirmed homogeneous Na-ion storage and structural integrity of the electrode after extensive cycling.In summary, by combining morphology engineering, crystallinity optimization, and detailed mechanistic studies, we have successfully developed a scalable and cost-effective Co₃O₄ anode with significantly improved electrochemical performance, making it a promising candidate for next-generation sodium-ion batteries.</p
High-pressure phase transitions of PdF3
No full textRaman folder:Raman spectra were measured on a WITec Alpha300M+ Raman imaging microscope. A 532 or 633 nm laser line was delivered to the microscope via a single-mode optical fiber, with the laser power at the sample not exceeding 25 mW. The Raman signal was collected through a 50× long working distance objective (NA = 0.40) and transmitted through a photonic crystal fiber to a lens-based spectrometer (Witec UHTS 300, f/4 aperture, focal length 300 mm) equipped with a back‑illuminated Andor iDUS 401 detector, which was thermoelectrically cooled to −60 °C. The spectra were acquired using an 1800 mm−1 grating, resulting in a spectral resolution of 1.2 cm−1 or better. Typical acquisition was done from a 12 × 12 μm2 area with a 6 × 6 sampling (2 μm spatial resolution). The 36 resulting spectra obtained from the area scan were postprocessed using the Project FIVE software (Witec Gmbh) by performing background subtraction and cosmic ray removal and then averaged into a single spectrum. Description of files (ASCII format):- spectra_compr.dat – normalized spectra obtained upon compression (Raman shift in cm–1 in first column, pressure given in the header of each column- spectra_decompr.dat – normalized spectra obtained upon decompression (Raman shift in cm–1 in first column, pressure given in the header of each column- freq.dat – position of Raman bands (in cm–1) obtained by fitting the Raman spectrum obtained upon compression with pseudo-Voigt profiles (pressure in GPa in first column)PXRD folder:High pressure powder X-ray diffraction (PXRD) measurements were performed at the DanMAX beamline at the MAX IV synchrotron (λ = 0.3542 Å, beam size ∼19 × 15 µm2) with NaCl acting as a pressure calibrant. Diffractograms were recorded on a Dectris Pilatus3 X 2M CdTe area detector calibrated with a Si standard. All 2D diffractograms were integrated using the Dioptas software.Description of files (ASCII format):- Si_calibration.poni – detector calibration file- [pressure in kbar].xy – integrated powder x-ray diffraction profile at a given pressureDFT folder:Input files and results of Density Functional Theory (DFT) modelling (geometry optimization and Raman spectrum calculations) performed in VASP 6.3.4 code for four polymorphs of PdF3 (results for each structure in separate folders). Calculations performed using the HSE06 method. Force-sets used for vibrational properties calculations contained in separate subfolder.Calculation parameters: 700 eV cutoff of the plane-wave basis set; PAW pseudopotentials; SCF convergence: 10–7 eV per atom; k-point mesh with a 2π × 0.05 Å−1 spacing.Description of files (ASCII format):INCAR – file containing VASP-specific commandsKPOINTS – k-point samplingPOTCAR – PAW pseudopotential filePdF3-[symmetry tag]-[pressure in kbar].vasp – structure optimized at a given pressure given in VASP formatFORCE_SETS_[pressure in GPa] – force sets at a given pressure</p
Synthesis of transition group metals nanocluster catalysts for the processes of catalytic reduction
No full textThe colletion contains a set of data related to the synthesis of d-block elements nanocluster catalysts. For this purpose a unique, 3D-printed plasma reactor was used. The series of catalysts containing Pt, Pd, Os, W, Cr, Ru and Re metal clusters were used for the catalytic reduction of 4-nitrophenol resulting in the syntheses of 4-aminophenol.The research was carried out within Opus 25 project (UMO-2023/49/B/ST8/01029) granted by National Science Center (Poland). Aim of the project is to develop new generation of catalytical technology for the production of aromatic amines.The set of data contains:DLS (dynamic light scattering) data associated with hydrodynamic diameters, polydispersity index, and particle diameter.ELS (electrophoretic light scattering) data associated with zeta potential, and conductivity.Transmission electron microscopy images of the synthesized catalysts.Elemental surface composition obtained during TEM/EDX analysis.XPS survey and high resolution spectra of the catalysts.UV-Vis spectra recorded during catalytical reactions carried out in a batch mode.</p
Dataset from the structural, spectral, thermal, electrochemical, photoluminescence and DFT studies of platinum(II) and rhenium(I) complexes with 4-phenylacetylene functionalized 2,6-bis(thiazol-2-yl)pyridine (BZ9)
No full textThis dataset contains data from the analyses published in the article entitled: “Acetylenic Substituent: Influence on the Structure, Electrochemical, Photophysical, and Thermal Properties of Rhenium(I) and Platinum(II) Complexes”, published in: Molecules 2025, 30(4), 915; https://doi.org/10.3390/molecules30040915. Received: 30 January 2025 / Accepted: 13 February2025 / First published: 16 February 2024. These data includes experimental data files of structural (SXRD), spectral (FT-IR, UV-Vis, NMR), thermal (TGA, DSC), electrochemical (CV) and photoluminescence studies, together with quantum mechanical calculations (input files for DFT and TD-DFT calculations) for platinum(II) and rhenium(I) complexes (PtBZ9 and ReBZ9) with 4-phenylacetylene functionalized 2,6-bis(thiazol-2-yl)pyridine (BZ9) prepared in the Institute of Chemistry, Faculty of Science and Technology, University of Silesia in Katowice, Katowice, Poland.</p
Divergent Impact of Endotoxin Priming and Endotoxin Tolerance on Macrophage Responses to Cancer Cells
No full textTitle for the dataset: Divergent Impact of Endotoxin Priming and Endotoxin Tolerance on Macrophage Responses to Cancer CellsGENERAL INFORMATIONLanguage: EnglishPrincipal investigator:Roy Konkonikahttps://orcid.org/0000-0002-3742-5649Associate or co-investigators:Wrotek Sylwiahttps://orcid.org/0000-0001-8744-7822Maciejewski Bartoszhttps://orcid.org/0000-0003-3496-8805Contact person for questions:Roy Konkonika konkonika.roy@doktorant.umk.plMaciejewski Bartosz bartosz.maciejewski@umk.plDate and place of data collection: 2022-2025Department of ImmunologyFaculty of Biological and Veterinary SciencesNicolaus Copernicus University in ToruńLwowska 1, 87-100 Toruń, Poland Keywords: endotoxin tolerance, cancer, M1/M2 phenotype, immunosuppression, tumor microenvironmentFundingNCN PRELUDIUM BIS 2 nr 2020/39/O/NZ5/00915Licence: CC-BY 4.0DATA DESCRIPTIONThe dataset includes results from in vitro interactions between immune cells (RAW 264.7 macrophages) and the tumor microenvironment (4T1 cells) under endotoxin tolerance (ET) conditions.It contains spreadsheets, pictures, PDF and FCS files. Details regarding materials and methods are described in the article: Roy K, Jędrzejewski T, Sobocińska J, Spisz P, Maciejewski B, Hövelmeyer N, Passeri B, Wrotek S. Divergent impact of endotoxin priming and endotoxin tolerance on macrophage responses to cancer cells. Cell Immunol. 2025 Mar 1;411-412:104934.https://doi.org/10.1016/j.cellimm.2025.104934</p
O karierze naukowej, zaufaniu do informacji, publikowaniu i rozpowszechnianiu: odpowiedzi respondentów - uzupełnienie
No full text[PL:]Transkrypcje odpowiedzi respondentów – polskich badaczy na wczesnym etapie kariery naukowej (ang. early career researchers) – na wybrane pytania ze wszystkich części kwestionariusza wywiadu, dotyczące takich kwestii, jak m.in. zatrudnienie, granty, zaufanie do informacji, publikowanie, polityka autorska, otwarty dostęp, zasięg badań i transformacje systemu komunikacji naukowej. Pytania te zostały zadane w obu rundach wywiadów podłużnych, czyli wiosną 2023 i wiosną 2024 roku. Dane te mają charakter uzupełniający do publikacji z grantu z lat 2023-2025 oraz do wszystkich pozostałych zbiorów danych udostępnionych w RepOD.Respondenci/ECRs w 2023 i w 2024 r. – w pierwszej rundzie wywiadów wzięło udział 25 osób, w drugiej 23; polscy doktorzy (do 7 lat po doktoracie) i doktoranci z trzech dziedzin objętych projektem NCN: nauk humanistycznych, nauk teologicznych oraz dziedziny sztuki.[ENG:]Transcriptions of responses from respondents – Polish researchers at an early stage of their academic careers (early career researchers) – to selected questions from all parts of the interview questionnaire, concerning issues such as employment, grants, trust in information, publishing, copyright policy, open access, research coverage, and transformations in the scientific communication system. These questions were asked in both rounds of longitudinal interviews, i.e., in the spring of 2023 and the spring of 2024. These data are supplementary to the publication from the 2023-2025 grant and to all other data sets available in RepOD.Respondents/Early career researchers in 2023 & 2024 –25 people took part in the first round of interviews, 23 in the second round; Polish doctoral students and post-docs (up to 7 years after defending their doctoral thesis) from the three fields covered by the NSC project: humanities, theological sciences and the field of arts.</p
Investigating substrate binding mechanism in prolyl oligopeptidase through molecular dynamics
No full textRepository containing simulation data and analysis scripts for studying the dynamics of PREP (prolyl oligopeptidase) in the context of neurodegenerative diseases. Includes processed trajectories, alignment data, and utilities for computing contact probabilities, RMSD, and other molecular dynamics properties.</p
DFT data on N2O activation by distant binuclear metal sites
No full textDFT data on N2O activation by distant binuclear metal sites obtained with the National Science Centre, Poland project no 2020/39/I/ST4/02559.</p
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