displaying 1000 best results Help
Search results for: PROTEINS, DATA-ASSISTED MODELING, CONFORMATIONAL ENSEMBLES, NUCLEAR MAGNETIC RESONANCE, SMALL-ANGLE X-RAY SCATTERING, CHEMICAL CROSS-LINKING COUPLED WITH MASS SPECTROSCOPY, MOLECULAR DYNAMICS, COARSE GRAINING
-
Fe3–xInSnxO6 (x = 0, 0.25, or 0.5): A Family of Corundum Derivatives with Sn-Induced Polarization and Above Room Temperature Antiferromagnetic Ordering
PublicationThree new double corundum derivative compounds, Fe3−xInSnxO6 (x = 0. 0.25, or 0.5), were synthesized at high pressure and temperature (6 GPa and 1400− 1450 °C). All of the compounds order antiferromagnetically well above room temperature (TN = 608, 532, and 432 K for x = 0, 0.25, and 0.5, respectively). The x = 0 phase crystallizes as centrosymmetric R3̅c, but the inclusion of closed-shell d10 Sn4+ induces x = 0.25 and 0.5 to crystallize...
-
Theoretical and experimental study on scattering of low-energy electrons by dimethyl and diethyl ethers
PublicationWe report a joint theoretical and experimental investigation on low-energy electron scattering by dimethyl and diethyl ethers. The experimental elastic differential cross sections were measured at impact energies from 1 eV up to 30 eV and scattering angle range of 10◦ to 130◦. Theoretical elastic differential, integral and momentum-transfer cross sections are calculated at impact energies up to 30 eV, employing the Schwinger multichannel...
-
Ionic liquid-assisted sol-gel synthesis of Fe2O3-TiO2 for enhanced photocatalytic degradation of bisphenol a under UV illumination: Modeling and optimization using response surface methodology
Publication -
Differential cross sections for electron elastic scattering and vibrational v=1 excitation in nitrogen in the energy range [online] from 5 to 20 eV measured over an angular range 10deg-180deg
Publication -
Preferential solvation in (amide+alcohol) binary mixtures. Part 2. The N-methylpyrrolidinone+methanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublicationBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez metanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
-
Preferential solvation in (amide+alcohol) binary mixtures. Part 1. The N- methylpyrrolidinone+ethanol mixture at T = 313.15 K: thermodynamic resultsand molecular dynamics calculations.
PublicationBadano zjawisko preferencyjnej solwatacji amidu (N-metylopyrrolidonu) przez etanol wykorzystując dwie uzupełniające się metody: bezpośrednich pomiarów własności termodynamicznych roztworu oraz symulacji komputerowych. W metodzie pierwszej dokonano pomiarów wielkości termodynamicznych takich jak: nadmiarowa energia swobodna mieszania, nadmiarowa objętość mieszania oraz współczynnika ściśliwości izotermicznej mieszaniny,...
-
To what extent can hyperelastic models make sense the effect of clay surface treatment on the mechanical properties of elastomeric nanocomposites?
PublicationThe poor knowledge about nonlinear mechanical behavior of elastomer nanocomposites arises from the incomplete information on the interface. Application of hyperelastic models provides more insights into the nature and the situation of interaction between the elastomeric matrix and nanofillers. The current work seeks to address the effect of interphase strength on tensile properties of the elastomer nanocomposites under large deformations....
-
Beata Krawczyk dr hab.
PeopleBeata Krawczyk, PhD, Professor Academic degrees, education, qualifications: B. Krawczyk earned his master degree in Biology at the University of Gdansk, Biology Faculty, in 1986, and her PhD in Molecular Biology at the University of Gdansk, Biology Faculty, in 1996. Postdoctoral degree (habilitation) in biological sciences in the discipline biology, Faculty of Natural Sciences, University of Szczecin, Szczecin, in 2009. In 2012...
-
Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
-
Reversed-Phase TLC and HPLC Retention Data in Correlation Studies with in Silico Molecular Descriptors and Druglikeness Properties of Newly Synthesized Anticonvulsant Succinimide Derivatives
Publication -
SEM image and EDS map of SrTi0.50Fe0.50O3-d porous electrode sintered at 800 °C
Open Research DataThis dataset contains image of the SrTi0.50Fe0.50O3-d porous electrode sintered at 800 °C with EDS map analysis results. This study were performed for better understanding the chemical composition of flat like structures that occurs in electrode. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope...
-
Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublicationThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
-
SPTNO ceramics measured by XPS method
Open Research DataSPTNO (Sr-Pr-Ti-Ni-O) ceramic were manufactured by solid state reaction, from oxides compounds. Synthesis conducted in air atmosphere at temperature in a range of 800-900 deg. Chemical composition of prepared materials were measured by XPS (X-Ray photoemision spectroscopy) method. UHV OmicronNanotechnology system with 128 channel Argus hemispherical...
-
Olga Ciupak mgr inż.
People -
Tuning the photocatalytic performance through magnetization in Co-Zn ferrite nanoparticles
PublicationIn this work, the link between the photocatalytic performance of Co-Zn ferrite nanoparticles and the net magnetic moment is analyzed. CoxZn1-xFe2O4 nanoparticles (0 ≤ x ≤ 1) were synthesized by co-precipitation method and different physicochemical techniques were employed to characterize the samples (X-ray diffraction, Transmission Electron Microscopy (TEM), BET surface area, Diffuse Reflectance Spectroscopy (DRS), Photoluminescence spectroscopy,...
-
Novel Class of Proton Conducting Materials—High Entropy Oxides
PublicationHere, for the first time, we present data on proton conductivity of high-entropy, single-phase perovskites. The BaZr0.2Sn0.2Ti0.2Hf0.2Ce0.2O3−δ, BaZr0.2Sn0.2Ti0.2Hf0.2Y0.2O3−δ, BaZr1/7Sn1/7Ti1/7Hf1/7Ce1/7Nb1/7Y1/7O3−δ, and BaZr0.15Sn0.15Ti0.15Hf0.15Ce0.15Nb0.15Y0.10O3−δ single-phase perovskites were synthesized. Before electrical measurements, materials were characterized using X-ray diffraction (XRD), scanning electron microscopy...
-
Photoactivity of decahedral TiO2 loaded with bimetallic nanoparticles: Degradation pathway of phenol-1- 13 C and hydroxyl radical formation
PublicationDecahedral TiO2decorated with bimetallic nanoparticles were synthesized via radiolysis and photode-position method. The effect of bimetallic surface composition (Ag Pt, Ag Au, Au Pd, Au Pt) as well asdeposition technique (simultaneous or sequential) on the photocatalytic activity in phenol degradationand efficiency of hydroxyl radicals generation under UV–vis light irradiation were investigated. Modifiedand pristine decahedral...
-
Hydration of Oxometallate Ions in Aqueous Solution
PublicationThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
-
Pomiary naprężeń w warstwie wierzchniej stali duplex metodą dyfrakcji promieniowania rentgenowskiego g-sin2Ψ = Residual stress measurements in duplex steel surface layers by g-sin2Ψ x-ray diffraction method
PublicationPrzedstawiono wyniki pomiarów naprężeń w warstwie wierzchniej z wykorzystaniem metody dyfrakcji promieniowania rentgenowskiego g-sin2. Wyjaśniono zasady przeprowadzania pomiarów naprężeń na próbkach walcowych o małej średnicy. Badania prowadzono na próbkach okrągłych ze stali duplex, poddanych procesom nagniatania. Stwierdzono występowanie naprężeń ściskających w warstwach powierzchniowych wszystkich badanych próbek oraz istotne...
-
Finite element/mode-matching analysis of ferrite/dielectric line junctions of arbitrary cross-section
PublicationThis paper is focused on the analysis of line junctions obtained as a cascade of dielectric and ferrite guides of arbitrary cross-section. The main application of such structures is nonreciprocal devices such as isolators, circulators, or phase shifters. The efficient finite element/mode-matching approach is proposed to the analysis of such structures. In this approach, thefiniteelementmethod is applied todetermine propagation...
-
Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19
Publication -
Analyses of sulphur in TiO2 by XRFS
Open Research DataData contain content of sulphur in TiO2 determined by X-ray fluorescence spectroscopy. The results were obtained by using internal pattern.
-
Modeling and optimizing the removal of cadmium by Sinapis alba L. from contaminated soil via Response Surface Methodology and Artificial Neural Networks during assisted phytoremediation with sewage sludge
Publication -
Materials science. Quantum particle approach. 2022.
e-Learning Coursesquantum methods for materials and molecular modeling.
-
Material Science Quantum Particle Approach 2021
e-Learning Coursesquantum methods for materials and molecular modeling.
-
Dissolution of Nb-doped hydroxyapatite prepared via low-temperature mechanochemical method: Spectroscopy studies
PublicationCalcium phosphate glass ceramics with nominal hydroxyapatite stoichiometry doped with niobium were synthesized using simple as well as low-temperature mechanochemical method and then in the form of compressed pellet were submitted to the static dissolution process in distilled water for one month. The results of structural analysis, performed mainly on the base of spectroscopic methods such as: infrared absorption spectroscopy,...
-
The luminescence study of Ga1.98–xAlxO3:0.02Cr3+ coumpounds.
Open Research DataA chemical and mechanical pressure-induced photoluminescence tuning method was developed through structural evolution and hydrostatic pressure involving phase transition. A series of Ga1.98−xAlxO3:0.02Cr3+ phosphors were synthesized by collaborators from National Taiwan University. Structural evolution reveals a crystal phase change with the incorporation...
-
The Influence of Nanometals, Dispersed in the Electrophoretic Nanohydroxyapatite Coatings on the Ti13Zr13Nb Alloy, on Their Morphology and Mechanical Properties
PublicationIn this work, nanohydroxyapatite coatings with nanosilver and nanocopper have been fabricated and studied. The presented results concern coatings with a chemical composition that has never been proposed before. The present research aims to characterize the effects of nanosilver and nanocopper, dispersed in nanohydroxyapatite coatings and deposited on a new, non-toxic Ti13Zr13Nb alloy, on the physical and mechanical properties of...
-
Investigation of mechanism of desmopressin binding in vasopressin V2 receptor versus vasopressin V1a and oxytocin receptors: Molecular dynamics simulation of the agonist-bound state in the membrane–aqueous system
Publication -
Potential energy curves, transition and permanent dipole moments of KRb
PublicationWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
-
Novel, Fully Biobased Semicrystalline Polyamides
PublicationNovel, semicrystalline polyamides and co(polyamides) were synthesized from biobased sebacic acid (SA), 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydroiditol (diaminoisoidide, DAII) as well as from 1,4-diaminobutane (DAB), also known as putrescine in nature. Low molecular weight polyamides were obtained by melt polycondensation of the salts based on these monomers or by interfacial polycondensation. In order to increase their molecular...
-
SEM image and EDS map of SrTi0.50Fe0.50O3-d powder aglomerate
Open Research DataThis dataset contains image of the SrTi0.50Fe0.50O3-d powder aglomerate with EDS map analysis results. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating voltage of 10 kV in a high vacuum mode. The chemical compositions of the investigated powder were determined...
-
SEM image and EDS map of SrTi0.65Fe0.35O3-d powder aglomerate
Open Research DataThis dataset contains image of the SrTi0.65Fe0.35O3-d powder aglomerate with EDS map analysis results. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating voltage of 10 kV in a high vacuum mode. The chemical compositions of the investigated powder were determined...
-
SEM image and EDS map of SrTi0.30Fe0.70O3-d powder aglomerate
Open Research DataThis dataset contains image of the SrTi0.30Fe0.70O3-d powder aglomerate with EDS map analysis results. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating voltage of 10 kV in a high vacuum mode. The chemical compositions of the investigated powder were determined...
-
Nanomateriały o właściwościach magnetycznych, fotokatalitycznych, biobójczych
PublicationTematyka badawcza pracy doktorskiej obejmuje preparatykę i charakterystykę nanomateriałów o właściwościach magnetycznych, fotokatalitycznych, biobójczych. Celem pracy była preparatyka nanomateriałów na bazie TiO2 oraz ZnFe2O4 oraz zastosowanie nanokompozytów w fotokatalizie heterogenicznej do degradacji ksenobiotyków niepodatnych na rozkład biologiczny i otrzymywania funkcjonalnych materiałów budowlanych. Otrzymane nanokompozyty...
-
Long‐time scale simulations of virus‐like particles from three human‐norovirus strains
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
-
UNRES-GPU for Physics-Based Coarse-Grained Simulations of Protein Systems at Biological Time- and Size-Scales
PublicationThe dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that...
-
Low energy elastic electron scattering from benzonitrile (C6H5CN)
PublicationWe present experimental differential elastic scattering cross sections (DCSs) for low energy electron scattering from benzonitrile along with integral and momentum-transfer cross sections that are determined from these DCSs. The measurements of DCSs are obtained using the relative flow method with helium as the standard gas, in a crossed electron-molecular gas beam arrangement. Our measurements are made at incident electron energies...
-
The effect of nanoparticles size on photocatalytic and antimicrobial properties of Ag-Pt/TiO2 photocatalysts
PublicationAg-Pt-modified TiO2 nanocomposites were synthesized using the sol–gel method. Bimetallic modified TiO2 nanoparticles exhibited improved photocatalytic activity under visible-light irradiation, better than monometallic Ag/TiO2 and Pt/TiO2 nanoparticles (NPs). All modified powders showed localized surface plasmon resonance (LSPR) in visible region. The photocatalysts’ characteristics by X-ray diffractometry (XRD), scanning transmission...
-
Ultrasensitive electrochemical determination of the cancer biomarker protein sPD-L1 based on a BMS-8-modified gold electrode
PublicationThis work describes the modification of a gold electrode with the BMS-8 compound that interacts with the Programmed Death-Ligand 1 (PD-L1), an immune checkpoint protein. The results show that we can confirm the presence of the sPD-L1 in the concentration range of 10−18 to 10−8 M using electrochemical impedance spectroscopy (EIS) with a limit of detection (LOD) of 1.87 × 10−14 M for PD-L1 (S/N = 3.3) and at a concentration of 10−14...
-
Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublicationThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
-
Cu-HKUST-1 and Hydroxyapatite–The Interface of Two Worlds toward the Design of Functional Materials Dedicated to Bone Tissue Regeneration
PublicationA novel composite based on biocompatible hydroxyapatite (HA) nanoparticles and Cu-HKUST-1 (Cu-HKUST-1@HA) has been prepared following a layer-by-layer strategy. Cu-HKUST-1 was carefully selected from a group of four Cu-based metal−organic frameworks as the material with the most promising antimicrobial activity. The formation of a colloidal Cu- HKUST-1 layer on HA nanoparticles was confirmed by various techniques, e.g., infrared...
-
Investigation of H2:CH4 plasma composition by means of spatially resolved optical spectroscopy
PublicationThe system based on spatially resolved optical emission spectroscopy dedicated for in situ diagnostics of plasma assisted CVD processes is presented in this paper. Measurement system coupled with chemical vapour deposition chamber by dedicated fiber-optic paths enables investigation of spatial distribution of species densities (Hx, H+, CH, CH+) during chemical vapour deposition process. Experiments were performed for a various...
-
Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublicationAg-based plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...
-
Predicting the Purchase of Electricity Prices for Renewable Energy Sources Based on Polish Power Grids Data Using Deep Learning Models for Controlling Small Hybrid PV Microinstallations
Publication -
Synthesis and characterization of cycloaliphatic hydrophilic polyurethanes, modified with l-ascorbic acid, as materials for soft tissue regeneration
PublicationIn this paper we described synthesis and characteristic of obtained hydrophilic polyurethanes (PURs) modified with ascorbic acid (commonly known as vitamin C). Such materials may find an application in the biomedical field, for example in the regenerative medicine of soft tissues, according to ascorbic acid wide influence on tissue regeneration Flora (2009), Szymańska-Pasternak et al. (2011), Taikarimi and Ibrahim (2011), Myrvik...
-
Chemical composition of La-Sr-Ce-Ni-Ti ceramics material measured by XPS method
Open Research DataLa-Sr-Ce-Ni-Ti (LSCNT) based ceramics sample was manufactured by standard solid state reaction.Prepared powder was pressed into pilled and sintered in a furnace in air atmosphere for 10h. Annealing temperature was 1200 Celsius degree. To calculate chemical composition and determine valence states of the elements, X-Ray photoemission spectroscopy (XPS)...
-
Zirconia ceramics with additions of Alumina for advanced tribological and biomedical applications
PublicationThe results of an investigation on slip cast and sintered Y2O3 (3 wt%)- stabilized ZrO2 with additions of 5, 10, 15 wt% Al2O3 are reported. The surface roughness, porosity and density of the samples were measured. The hardness HRc and Hv, fracture toughness K1C, and friction coefficients were also measured using standard methods. The structural properties of the samples were observed by Scanning Electron Microscopy (SEM). The surface...
-
Corrosivity of environment and the current state of the steel elements at the former Auschwitz concentration camp
PublicationThe objective of this study was to assess corrosivity of the atmospheric environment in the former Auschwitz I and Auschwitz II-Birkenau concentration and extermination camp, and to identify the protective properties of existing corrosion products in order to estimate the actual corrosion rate of original steel elements located there. The current atmospheric corrosivity of the former Auschwitz camp, specified during one year of exposure...
-
Exploiting the S4–S5 Specificity of Human Neutrophil Proteinase 3 to Improve the Potency of Peptidyl Di(chlorophenyl)-phosphonate Ester Inhibitors: A Kinetic and Molecular Modeling Analysis
Publication