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Wyniki wyszukiwania dla: atom-molecule interaction
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3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublikacjaIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
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Impact of inorganic ions and pH variations on toxicity and endocrine potential of selected environmentally relevant pharmaceuticals
PublikacjaAssessment of the impact of pharmaceutical residues on living organisms is a very complex subject. Apart from taking into account the toxicity of individual compounds, environmental factors should also be taken into account. In this paper, attempts were made to assess the impact of coexisting inorganic ions and changes in pH on the toxicity of ten selected pharmaceuticals. Two bioassays were used to measure the estrogenic and androgenic...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublikacjaThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Transparent nanocomposite coatings based on epoxy and layered double hydroxide: Nonisothermal cure kinetics and viscoelastic behavior assessments
PublikacjaLayered double hydroxide (LDH) has a particular place in clay family because of its flame retardant action. The nanoplatelet-like structure of LDH makes possible development of polymer composites with cationic or anionic nature structures in which macromolecules are positioned in between nanoplatelet galleries. In this work, neat epoxy and its transparent nanocomposite coatings with sodium dodecylbenzene sulfonate (SDBS)-modified...
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New pathways for functionalization of phosphorus ligands
PublikacjaThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Syntheses and Structures of Transition Metal Complexes with Phosphanylphosphinidene Chalcogenide Ligands
PublikacjaThe reactivity of the phosphanylphosphinidene complex [(DippN)2W(Cl)(η2-P-PtBu2)]− (1) toward chalcogens (Ch = Se, S) was studied. Reactions of stoichiometric amounts of 1 with chalcogens in DME yielded monomeric tungsten complexes with phosphanylphosphinidene chalcogenide ligands of the formula tBu2P−P−Ch (Ch = Se (in 2) and S (in 5)), which can be regarded as products of the addition of a chalcogen atom to a P=W bond in starting...
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Automated measurement method for assessing thermal-dependent electronic characteristics of thin boron-doped diamond-graphene nanowall structures
PublikacjaThis paper investigates the electrical properties of boron-doped diamond-graphene (B:DG) nanostructures, focusing on their semiconductor characteristics. These nanostructures are synthesized on fused silica glass and Si wafer substrates to compare their behaviour on different surfaces. A specialized measurement system, incorporating Python-automated code, was developed for an in-depth analysis of electronic properties under various...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublikacjaBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublikacjaTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Mapping the Transglycosylation Relevant Sites of Cold-Adapted β-D-Galactosidase from Arthrobacter sp. 32cB
PublikacjaB-Galactosidase from Arthrobacter sp. 32cB (ArthbetaDG) is a cold-adapted enzyme able to catalyze hydrolysis of beta-D-galactosides and transglycosylation reaction, where galactosyl moiety is being transferred onto an acceptor larger than a water molecule. Mutants of ArthbetaDG D207A and E517Q were designed to determine the significance of specific residues and to enable formation of complexes with lactulose and sucrose and to...
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Thermodynamic, Anticoagulant, and Antiproliferative Properties of Thrombin Binding Aptamer Containing Novel UNA Derivative
PublikacjaThrombin is a serine protease that plays a crucial role in hemostasis, fibrinolysis, cell proliferation, and migration. Thrombin binding aptamer (TBA) is able to inhibit the activity of thrombin molecule via binding to its exosite I. This 15-nt DNA oligonucleotide forms an intramolecular, antiparallel G-quadruplex structure with a chair-like conformation. In this paper, we report on our investigations on the influence of certain...
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Electron collisions with X(CH3)4 molecules (X = C, Si, Ge)
PublikacjaAbsolute grand-total cross sections (TCSs) for electron scattering from tetramethylmethane [C(CH3)4], tetramethylsilane [Si(CH3)4], and tetramethylgermane [Ge(CH3)4] molecules have been measured at electron-impact energies extending from around 0.5 to 300 eV in the linear electron-transmission experiment. The measured TCS energy dependences show very pronounced broad enhancement, peaking near 5.5 eV for Si(CH3)4 and Ge(CH3)4 molecules...
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Epigenetic inhibitor zebularine activates ear pinna wound closure in the mouse
PublikacjaBackground:Most studies on regenerative medicine focus on cell-based therapies and transplantations.Small-molecule therapeutics, though proved effective in different medical conditions, have not been extensivelyinvestigated in regenerative research. It is known that healing potential decreases with development and devel-opmental changes are driven by epigenetic mechanisms, which suggests epigenetic repression of regenerativecapacity.Methods:We...
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The Substantial Improvement of Amphotericin B Selective Toxicity Upon Modification of Mycosamine with Bulky Substituents
PublikacjaAbstract: Background: It is assumed that the unfavorable selective toxicity of an antifungal drug Amphotericin B (AmB) can be improved upon chemical modification of the antibiotic molecule. Objective: The aim of this study was verification of the hypothesis that introduction of bulky substituents at the amino sugar moiety of the antibiotic may result in diminishment of mammalian vitro toxicity of thus prepared AmB derivatives. Methods:...
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Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Publikacja1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes...
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In vitro biological evaluation of a novel folic acid-targeted receptor quantum dot−β−cyclodextrin carrier for C-2028 unsymmetrical bisacridine in the treatment of human lung and prostate cancers
PublikacjaTraditional small-molecule chemotherapeutics usually do not distinguish tumors from healthy tissues. However, nanotechnology creates nanocarriers that selectively deliver drugs to their site of action. This work is the next step in the development of the quantum dot−β−cyclodextrin−folic acid (QD−β−CD−FA) platform for targeted and selected delivery of C−2028 unsymmetrical bisacridine in cancer therapy.Herein, we report an initial...
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Novel anticancer strategy aimed at targeting shelterin complexes by the induction of structural changes in telomeric DNA: hitting two birds with one stone.
PublikacjaThe ends of chromosomes in mammals are composed of telomeric DNA containing TTAGGG repeats, which bind specific proteins called shelterins. This telomeric DNA together with shelterins form a cap that protects the ends of chromosomes from being recognized as sites of DNA damage and from chromosomal fusions. Many very successful antitumor drugs used in the treatment of cancer patients bind to DNA, some of them with a prominent sequence...
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Analysis of friction ridge evidence for trace amounts of paracetamol in various pharmaceutical industries by Raman spectroscopy
PublikacjaThe detection of potentially harmful substances presents a multifaceted challenge. On one hand, it can directly save lives, on the other, it can significantly aid and enhance police work, thereby increasing the effectiveness of investigations. The research conducted in this study primarily aims to identify paracetamol in fingerprints, considering situations involving direct contact of a person with paracetamol either chronically...
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Organic solvents aggregating and shaping structural folding of protein, a case study of the protease enzyme
PublikacjaLow solubility of reactants or products in aqueous solutions can result in the enzymatic catalytic reactions that can occur in non-aqueous solutions. In current study we investigated aqueous solutions containing different organic solvents / deep eutectic solvents (DESs) that can influence the protease enzyme's activity, structural, and thermal stabilities. Retroviral aspartic protease enzyme is responsible for the cleavage of the...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Foliate-Targeting Quantum Dots-β-Cyclodextrin Nanocarrier for Efficient Delivery of Unsymmetrical Bisacridines to Lung and Prostate Cancer Cells
PublikacjaTargeted drug delivery by nanocarriers molecules can increase the efficiency of cancer treatment. One of the targeting ligands is folic acid (FA), which has a high affinity for the folic acid receptors, which are overexpressed in many cancers. Herein, we describe the preparation of the nanoconjugates containing quantum dots (QDs) and β-cyclodextrin (β-CD) with foliate-targeting properties for the delivery of anticancer compound...
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Regenerative Drug Discovery Using Ear Pinna Punch Wound Model in Mice
PublikacjaThe ear pinna is a complex tissue consisting of the dermis, cartilage, muscles, vessels, and nerves. Ear pinna healing is a model of regeneration in mammals. In some mammals, including rabbits, punch wounds in the ear pinna close spontaneously; in common-use laboratory mice, they remain for life. Agents inducing ear pinna healing are potential regenerative drugs. We tested the effects of selected bioactive agents on 2 mm ear pinna...
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Electron interactions with Bis(pentamethylcyclopentadienyl) titanium(IV) dichloride and difluoride
PublikacjaWe present a combined experimental and theoretical study of the interaction of electrons with Bis(pentamethylcyclopentadienyl)titanium(IV) dichloride (Cp∗2TiCl2) and difluoride (Cp∗2TiF2). We report the experimental measurements of partial cross sections for the dissociative electron attachment (DEA) and the electron ionization (EI) mass spectra of isolated molecules. Estimates of the absolute cross sections are done on the basis...
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Approach for Determination of Functioning of Lower Limb Muscles
PublikacjaThe purpose of the study is elaboration of approach for determination of functioning of chosen muscles that are essential for gait performance (Tibialis Anterior, Rectus Femoris, Gastrocnemius Medialis, Biceps Femoris). The scope of the study involves the analysis of the symmetric planar motion performing in the sagittal plane of the body by applying planar multibody model and electromyography signals (EMG) registered over normal...
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Modelling of elastic wave propagation in a bolted joint using a thin layer of shell elements
PublikacjaThere are many mathematical models describing the propagation of elastic waves through the imperfect boundary of two media. They were successfully applied to modelling of high frequency bulk waves and their interaction with local defects. On the other hand, the existing literature models of bolted connections ignore the aspect of imperfect connection between elements. Therefore, this paper presents the concept of application of...
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Determination of Odour Interactions of Three-Component Gas Mixtures Using an Electronic Nose
PublikacjaThe paper presents an application of an electronic nose prototype comprised of six TGS-type sensors and one PID-type sensor to identify odour interaction phenomena in odorous three-component mixtures. The investigation encompassed eight odorous mixtures—toluene-acetone-triethylamine and formaldehyde-butyric acid-pinene — characterized by different odour intensity and hedonic tone. A principal component regression (PCR) calibration...
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Generic appearance of objective results in quantum measurements
PublikacjaMeasurement is of central interest in quantum mechanics as it provides the link between the quantum world and the world of everyday experience. One of the features of everyday experience is its robust, objective character, contrasting the delicate nature of quantum systems. Here we analyze in a completely model-independent way the celebrated von Neumann measurement process, using recent techniques of information flow, studied in...
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A CONTEXT IN RECOMMENDER SYSTEMS
PublikacjaRecommender systems aim to propose potentially interesting items to a user based on his preferences or previous interaction with the system. In the last decade, researcher found out that known recommendation techniques are not sufficient to predict user decisions. It has been noticed that user preferences strongly depend on the context in which he currently is. This raises new challenges for the researchers such as how to obtain...
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LDFEM analysis of FDP auger installation in cohesive soil
PublikacjaThis paper deals with large deformation finite element (LDFE) preliminary modelling of Full Displacement Pile (FDP) installation in cohesive soil deposit located in Jazowa, Poland. The detailed FDP auger geometry is applied and the drilling process is modelled with full 3D Coupled Eulerian-Lagrangian (CEL) formulation. The total stress approach and elastic-perfectly plastic model with rate-dependent Mises plasticity is used. The...
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Recycled Polyurethane as a Second Phase in Thermoset Blends and Its Effect on Thermal Degradation Kinetics Studies
PublikacjaA new approach is introduced in the modification of thermosetting polymer by using different amount of polyurethane of waste origin. The post consumer polyurethane foam coatings are degraded using glycolysis process and the recycled product is further converted into new polyurethane. The blending of recycled polyurethane with epoxy exhibits transparency and produces nanostructures. The effective interaction between two polymers...
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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
PublikacjaWith the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature...
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Is This Distance Teaching Planning That Bad?
PublikacjaIn spring 2020, university courses were moved into the virtual space due to the Covid-19 lockdown. In this paper, we use experience from courses at Gdańsk University of Technology and ETH Zurich to identify core problems in distance teaching planning and to discuss what to do and what not to do in teaching planning after the pandemic. We conclude that we will not return to the state of (teaching) affairs that we had previously....
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X-ray and UV Radiation Damage of dsDNA/Protein Complexes
PublikacjaRadiation and photodynamic therapies are used for cancer treatment by targeting DNA. However, efficiency is limited due to physico-chemical processes and the insensitivity of native nucleobases to damage. Thus, incorporation of radio- and photosensitizers into these therapies should increase both efficacy and the yield of DNA damage. To date, studies of sensitization processes have been performed on simple model systems, e.g.,...
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Strong-coupling superconductivity of SrIr2 and SrRh2 : Phonon engineering of metallic Ir and Rh
PublikacjaExperimental and theoretical studies on superconductivity in SrIr2 and SrRh2 Laves phases are presented. The measured resistivity, heat capacity, and magnetic susceptibility confirm the superconductivity of these compounds with Tc = 6.07 and 5.41 K, respectively. Electronic structure calculations show that the Fermi surface is mostly contributed by 5d (4d) electrons of Ir (Rh), with Sr atoms playing the role of electron donors....
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The hydration properties of protein stabilizer, trimethylamine-N-oxide in aqueous solutions of N-methylacetamide – The volumetric and compressibility studies between 288.15 and 308.15 K
PublikacjaApparent molar volumes and apparent molar isentropic compressions of the protein stabilizer, trimethylamine-N-oxide (TMAO) were determined from the densities and speed of sound measured at T = (288.15, 298.15 and 308.15) K in aqueous solutions of N-methylacetamide (NMA) at four different concentrations (2, 4, 6 and 8 mol/kg). The concentration dependencies of the calculated quantities extrapolated to the infinite dilution lead...
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The Quaternization Reaction of 5-O-Sulfonates of Methyl 2,3-o-Isopropylidene-β-D-Ribofuranoside with Selected Heterocyclic and Aliphatic Amines
PublikacjaThe synthesis of N-((methyl 5-deoxy-2,3-O-isopropylidene-β-D-ribofuranoside)-5-yl) ammonium salts are presented. To determine the effect of the nucleophile type and outgoing group on the quaternization reaction, selected aliphatic and heterocyclic aromatic amines reacted with: methyl 2,3-O-isopropylidene-5-O-tosyl-β-D-ribofuranoside or methyl 2,3-O-isopropylidene-5-O-mesyl-β-D -ribofuranoside or methyl 2,3-O-isopropylidene-5-O-triflyl-β-D-ribofuranoside...
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Images of the Seabed of the Gulf of Gdansk Obtained by Means of the Parametric Sonar
PublikacjaThe main goal of this paper is to present results of the experimental investigation of the seabed by means of parametric echosounder in the form of chosen images. The phenomena of nonlinear interaction between two parallel beams of high intensity gives as a results very narrow beam of low frequency wave, that enables to penetrate the sea bottom. The first step of our investigations was calibration of all the elements of the measuring...
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Green chemical and hybrid enzymatic pretreatments for lignocellulosic biorefineries: Mechanism and challenges
PublikacjaThe greener chemical and enzymatic pretreatments for lignocellulosic biomasses are portraying a crucial role owing to their recalcitrant nature. Traditional pretreatments lead to partial degradation of lignin and hemicellulose moieties from the pretreated biomass. But it still restricts the enzyme accessibility for the digestibility towards the celluloses and the interaction of lignin-enzymes, nonproductively. Moreover, incursion...
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Acoustic heating produced in the boundary layer
Publikacja: Instantaneous acoustic heating of a viscous fluid flow in a boundary layer is the subject of investigation. The governing equation of acoustic heating is derived by means of a special linear combination of conservation equations in the differential form, which reduces all acoustic terms in the linear part of the final equation but preserves terms belonging to the thermal mode. The procedure of decomposition is valid in a weakly...
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Detection of Objects Buried in the Sea Bottom with the Use of Parametric Echosounder
PublikacjaThe paper contains results of a in situ research main task of which was to detect objects buried, partially or completely, in the sea bottom. Object detecting technologies employing acoustic wave sources based on nonlinear interaction of elastic waves require application of parametric sound sources. Detection of objects buried in the sea bottom with the use of classic hydroacoustic devices such as the sidescan sonar or multibeam...
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Reduction of Tire Rolling Resistance by Optimization of Road Surfaces and Tires
PublikacjaDuring interaction between tire and road surface three very important phenomena are always in effect. One of them (very desirable) is friction that is important for traction, braking and cornering. Two other phenomena are not desirable at all, that is rolling resistance and noise. This paper discusses relations between road surface and tire parameters versus tire rolling resistance. Road surface texture, porosity, impedance, strength...
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Site-selective magnetic order of neptunium inNp2Ni17
PublikacjaWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...
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Unveiling the Green Mirage: Unearthing Weaknesses in Pro-Environmental Applications
PublikacjaGrowing ecological concerns and a general shift towards tailored digitized solutions in cities lead to an increased popularity of pro ecological applications, especially those associated with transport-oriented functionalities. This research focuses on the results from a testbed of a pro-environmental application deployment among early adopters. Based on quantitative and cartographic analysis enriched with interviews’ results,...
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Collaborative planning? Not yet seen in Poland. Identifying procedural gaps in the planning system 2003–2023
PublikacjaCollaborative planning aims to increase the legitimacy of decision-making in spatial development. In this approach, planning involves debate and engagement in discourse, and participation and interaction between actors are thus at the heart of the planning process. This article examines whether the planning system in Poland as defined for the period 2003–2025 provides a level of participation and deliberation and other qualities...
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Topochemical, Single‐Crystal‐to‐Single‐Crystal [2+2] Photocycloadditions Driven by Chalcogen‐Bonding Interactions
PublikacjaThe 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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A note on the affective computing systems and machines: a classification and appraisal
PublikacjaAffective computing (AfC) is a continuously growing multidisciplinary field, spanning areas from artificial intelligence, throughout engineering, psychology, education, cognitive science, to sociology. Therefore, many studies have been devoted to the aim of addressing numerous issues, regarding different facets of AfC solutions. However, there is a lack of classification of the AfC systems. This study aims to fill this gap by reviewing...
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A study on microcrack monitoring in concrete: discrete element method simulations of acoustic emission for non-destructive diagnostics
PublikacjaThe research is focused on the monitoring of fracture evolution in concrete beams under three-point bending using the acoustic emission technique and the discrete element method. The main objective of the study was to numerically and experimentally investigate the mechanism behind the generation of elastic waves during acoustic emission events and their interaction with micro- and macro-cracking in concrete beams under monotonic...
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Adapting education to a changing climate: preparing architecture students for climate-resilient design
PublikacjaIn this article, the authors explore the connection between climate change and the fields of architecture and urban planning. With the increasing frequency of flooding and extreme weather events, the built environment is confronting challenges in terms of sustainability and resilience. To meet these problems, it is necessary to prepare various specialists to assume responsibility for making future decisions. The authors of this...