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Wyniki wyszukiwania dla: HOST-GUEST INTERACTION
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Highly Conserved Homotrimer Cavity Formed by the SARS-CoV-2 Spike Glycoprotein: A Novel Binding Site
PublikacjaAn important stage in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) life cycle is the binding of the spike (S) protein to the angiotensin converting enzyme-2 (ACE2) host cell receptor. Therefore, to explore conserved features in spike protein dynamics and to identify potentially novel regions for drugging, we measured spike protein variability derived from 791 viral genomes and studied its properties by molecular...
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Social benefits valuation of hosting non-mega sporting events
PublikacjaPurpose In the study, an attempt was made to estimate the social benefits resulting from three non-mega sporting events organized in Ergo Arena located on the border of two cities in Poland. By attributing a value to intangible social benefits, the intangible effect was determined and compared to the expenditure incurred in the construction of Ergo Arena Hall. Design/methodology/approach In order to value social intangible effects...
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Understanding the Ukrainian Migrants Challenges in the EU: A Topic Modeling Approach
PublikacjaConfronted with the aggression against Ukraine in 2022, Europe faces one of the most important humanitarian challenges - the migration of war refugees from Ukraine, most of them women with children and the elderly. Both international institutions such as the European Union and the United Nations, but also national governments and, above all, local governments, which are the main providers of services and resources for refugees,...
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Corporate social responsibility and forward default risk under firm and industry heterogeneity
PublikacjaObjective: This study aims to evaluate the impact of corporate social responsibility on forward default risk (FDR) under the setting of firm and industry heterogeneity. Research Design & Methods: This study evaluated the impact of corporate social responsibility (CSR) on FDR using the data of 497 companies from 2007-2021 in the S&P 500 index, taking into account firm and industry heterogeneity aspects. This study utilized instrumental...
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublikacjaAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Nutrient transport and acquisition by diatom chains in a moving fluid
PublikacjaThe role of fluid motion in delivery of nutrients to phytoplankton cells is a fundamental question in biological and chemical oceanography. In the study of mass transfer to phytoplankton, diatoms are of particular interest. They are non-motile, are often the most abundant components in aggregates and often form chains, so they are the ones expected to benefit most from enhancement of nutrient flux due to dissipating turbulence....
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70
PublikacjaThe J-domain protein Zuotin is a multi-domain eukaryotic Hsp70 co-chaperone. Though it is primarily ribosome-associated, positioned at the exit of the 60S subunit tunnel where it promotes folding of nascent polypeptide chains, Zuotin also has off-ribosome functions. Domains of Zuotin needed for 60S association and interaction with Hsp70 are conserved in eukaryotes. However, whether the 4-helix bundle (4HB) domain is conserved remains...
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Analiza drgań przewodu jezdnego sieci trakcyjnej w aspekcie oceny jej stanu technicznego.
PublikacjaGórna sieć trakcyjna jest nadal najefektywniejszym sposobem zasilania kolejowych pojazdów elektrycznych. Sieć jezdna nie ma możliwości technicznych redundancji, co wymaga okresowej oceny stanu technicznego w celu zapewnienia prawidłowej współpracy z odbierakami prądu pojazdów. W artykule przedstawiono aspekty oceny stanu technicznego górnej sieci trakcyjnej na podstawie modelowania matematycznego i wybranych badań laboratoryjnych....
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Programmed metalloporphyrins for self-assembly within light-harvesting stacks: 5,15-dicyano-10,20-bis(3,5-di-tert-butylphenyl)-porphyrinato zinc(II) and its push-pull 15-N,N-dialkylamino-5-cyano congeners obtained by a facile direct amination.
PublikacjaThe title dicyano compound was synthesized via cyanation and it self-assembles in nonpolar solvents giving red-shifted and broad absorption maxima just as the bacteriochlorophylls which are encountered in the light-harvesting organelles of early photosynthetic bacteria. In the crystal, stacks are formed through a hierarchic combination of π-stacking and a CNZn electrostatic interaction. Push−pull 15-N,N-dialkylamino-5-cyano congeners...
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Numerical analysis of a temporary steel grandstand
PublikacjaThe purpose of this paper is to present the results of the numerical analysis focused on the response of the temporary steel scaffolding grandstand subjected to human-induced vibrations due to jumping. Shell as well as beam elements have been used in the numerical model. Its first stage has involved conducting modal analysis in order to determine the modes of free vibrations and the corresponding natural frequencies for the empty...
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AUTOMATIC LEARNING OF STRATEGY AND RULES IN CARD GAMES USING IMAGE FROM CAMERA
PublikacjaBelow work tries to answer a question: if it is possible to replace real human with computer system in social games. As a subject for experiments, card games were chosen, because they require a lot of player interaction (playing and taking cards), while their rules are easy to present in form of clear list of statements. Such a system, should allow real players to play without constant worrying about guiding or helping computer...
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Student model representation for pedagogical virtual mentors
PublikacjaThe paper concerns technological aspects of virtual mentors construction, especially concentrating on the student model representation. The article distinguishes several types of information that is gathered by the pedagogical agents and other educational platforms, including student knowledge model, student progress tracking, interaction process patterns and learner preferences. A set of technologies used for the student model...
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Searching of the buried objects into the sea bottom by means of nonlinear acouctic methods
PublikacjaThe main goal of this paper is to introduce the methodology of preparing the area for investigations that will be carried out at the sea. As the first step there is recognition of the basic method both in the theory as well as experimental investigation. There were taken into account the nonlinear methods. These ones are very promising methods that have very interesting features, very convenient for examinations of the seabed structure....
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VUV photofragmentation of the six-membered heterocyclic molecules containing oxygen
PublikacjaCancer is a significant public health concern worldwide, which results in millions of deaths each year. The standard cure routine for cancer is surgery, and nowadays, radiotherapy or a hadrontherapy. Depending on the type of cancer, patients may undergo additional treatment, including targeted therapy. A combination of radio- or hadron-therapy with proper drug treatment can inhibit the proliferation of cancer cells and thus can...
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A modelling approach to the transport support for the harvesting and transportation complex under uncertain conditions
PublikacjaThe article proposes a modelling approach based on structural and parametric identification of the transport support of the harvesting and transportation complex. The efficiency and effectiveness of the proposed methods of structural and parametric identification for the development of a system for harvesting and transportation complex operation has been proved. A mathematical model based on fuzzy logic has been developed. It reflects...
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The role of low-energy electrons in the charging process of LISA test masses
PublikacjaThe estimate of the total electron yield is fundamental for our understanding of the test-mass charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) Pathfinder mission and in the forthcoming gravitational wave observatory LISA. To unveil the role of low energy electrons in this process owing to galactic and solar energetic particle events, in this work we study the interaction of keV and sub-keV...
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Deep learning for recommending subscription-limited documents
PublikacjaDocuments recommendation for a commercial, subscription-based online platform is important due to the difficulty in navigation through a large volume and diversity of content available to clients. However, this is also a challenging task due to the number of new documents added every day and decreasing relevance of older contents. To solve this problem, we propose deep neural network architecture that combines autoencoder with...
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Virtual immersive environments
PublikacjaYet a higher level of active systems may be achieved when users are fully immersed in an interface which is a 3D computer generated virtual world and can interact with surrounding objects of that world as they were in a real one. This is the issue covered by Chapter 7. Interaction in such a world is both multidimensional and multimodal, with the possibility of free movement of the user in any direction and the simultaneous stimulation...
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Computer Aided Telediagnostics System for Stoma Patients
PublikacjaStoma surgery may concern patients with colorectal cancer and inflammatory bowel disease. More than half of patients diagnosed with colon cancer present at an advanced stage, and palliative treatment may involve stoma formation. This type of surgery may change the patient’s life strongly, therefore they should receive special medical care. The paper presents the assumptions, concept, and architecture of the Stoma-Alert diagnosis...
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Quantum security and theory of decoherence
PublikacjaWe sketch a relation between two crucial, yet independent, fields in quantum information research, viz. quantum decoherence and quantum cryptography. We investigate here how the standard cryptographic assumption of shielded laboratory, stating that data generated by a secure quantum device remain private unless explicitly published, is disturbed by the einselection mechanism of quantum Darwinism explaining the measurement process...
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Do positrons measure atomic and molecular diameters?
PublikacjaWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Optimizing of target detection and tracking processes realized on consoles of passive sonar with linear towed antenna
PublikacjaThe long-range passive towed sonar was first modernised a few years ago. Building on operator experience over that period, a concept was developed of optimising the tasks performed by sonar operators, and improving forms of imaging to inform about object detection and support object tracking. The concept was implemented and successfully tested during ships’ manoeuvres. The optimisation of operator tasks was designed to keep listening...
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Digital microcontroller for sonar waveform generator
PublikacjaGenerating sounding signals is essential for the operation of active sonar. The system should be highly reliable. This can be achieved through architecture, communication between the devices, and a well-designed and self–testing software. The system presented in the article is responsible for the generation of hydroacoustic sounding signals, and ensures proper interaction between power amplifiers and power supplies. Thanks to its...
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Analogues of trypsin inhibitor SFTI-1 modified in the conserved P1′ position by synthetic or non-proteinogenic amino acids retain their inhibitory activity
PublikacjaA series of linear and monocyclic (with a disulfide bridge only) analogues of trypsin inhibitor SFTI-1 modified in the P-1 and/or P-1' positions were synthesized by the solid-phase method. In the substrate specificity P-1 position, Phe or N-benzylglycine (Nphe) were introduced, whereas the conserved Ser6 in Bownam-Birk (BBI) inhibitors was replaced by Hse (L-homoserine), Nhse [N-(2-hydroxyethyl)glycine], Sar, and Ala. Kinetic studies...
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Local buckling of thin-walled channel member flange made of aluminum alloy
PublikacjaThe paper deals with local stability of the thin-walled compressed flange of channel columns and beams made of aluminum alloy. The aim of paper is to find critical stress of local buckling of the flange member taking into account the web-flange interaction in linear and nonlinear elastic range of the member material. The governing differential equation of the problem is derived with aid of the principle of stationary total potential...
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Applications for investigating therapy progress of autistic children
PublikacjaThe paper regards supporting behavioral therapy of autistic children with mobile applications, specifically applied for measuring the child’s progress. A family of five applications is presented, that was developed as an investigation tool within the project aimed at automation of therapy progress monitoring. The applications were already tested with children with autism spectrum disorder. Hereby we analyse children’ experience...
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Instantaneous Heating and Cooling Caused by Periodic or Aperiodic Sound of Any Characteristic Duration in a Gas with Vibrational Relaxation
PublikacjaThermodynamic relaxation of internal degrees of a molecule's freedom in a gas occurs with some characteristic time. This makes wave processes in a gas behave differently depending on the ratio of characteristic duration of perturbations and the relaxation time. In particular, generation of the secondary non-wave modes by intense sound in a nonlinear flow dependens on frequency. These kinds of interaction are considered in this...
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublikacjaThe 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...
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Experimental study on the selected aspects of bow thruster generated flow field at ship zero-speed conditions
PublikacjaThe paper presents the results of experimental study on the interaction between the bow thrusters understood as the flow field changes generated by bow tunnel thruster in deep water conditions operated as a single and twin units. The research was limited to zero-speed case for the ship dead in the water. The influence of the hull form and jet spread between the neighbouring thrusters for several combinations of the applied bow...
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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublikacjaThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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Novel inorganic xerogels doped with CaWO 4 :xDy: Synthesis, characterization and luminescence properties
PublikacjaA series of novel phosphors based on silica xerogel doped with CaWO4:xDy(III) with various concentration of dysprosium ion was synthesized over a temperature of 800 C. The thermal analysis, XRD measurement and spectroscopic investigations of these materials are presented in this study. Steady state luminescence, luminescence excitation spectra as well as emission spectra have been measured. Under the ultraviolet light, the prepared...
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Automatic analysis of the aggressive behavior of laboratory animals using thermal video processing
PublikacjaThe bite detection is very important but difficult element of the social interaction analysis. Standard observation methods like human observer or a camcorder of visible light frequencies fail in this case. However, it is possible to discern cooler spots on the rodent's body that appear after body contact with another individual, and vanish after short time. These spots are assumed to be a saliva trace left on fur after bite. In...
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Towards Knowledge Formalization and Sharing in a Cognitive Vision Platform for Hazard Control (CVP-HC)
PublikacjaHazards are present in all workplaces and can result in serious injuries, short and long-term illnesses, or death. In this context, management of safety is essential to ensure the occupational health of workers. Aiming to assist the safety manage-ment process, especially in industrial environments, a Cognitive Vision Platform for Hazard Control (CVP-HC) has been proposed. The CVP-HC is a scalable yet adaptable system capable of...
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Business Sentiment Analysis. Concept and Method for Perceived Anticipated Effort Identification
PublikacjaRepresenting a valuable human-computer interaction interface, Sentiment Analysis (SA) is applied to a wide range of problems. In the present paper, the researchers introduce a novel concept of Business Sentiment (BS) as a measurement of a Perceived Anticipated Effort (PAE) in the context of business processes (BPs). BS is considered as an emotional component of BP task contextual complexity perceived by a process worker after reading...
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Ship’s de-perming process using coils lying on seabed
PublikacjaA ship built from ferromagnetic steel disturbs the uniformity of the Earth’s magnetic field. Changes of ship’s signature are due to the magneto-mechanical interaction of the hull with the Earth’s magnetic field. The ship’s magnetic field can be detected by a magnetic naval mine. For this reason, the vessel has to be demagnetized. There are several methods of ship’s de-perming. The results of experimental and computer simulations...
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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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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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Novel Tools for Comprehensive Functional Analysis of LDLR (Low-Density Lipoprotein Receptor) Variants
PublikacjaFamilial hypercholesterolemia (FH) is an autosomal-dominant disorder caused mainly by substitutions in the low-density lipoprotein receptor (LDLR) gene, leading to an increased risk of premature cardiovascular diseases. Tremendous advances in sequencing techniques have resulted in the discovery of more than 3000 variants of the LDLR gene, but not all of them are clinically relevant. Therefore, functional studies of selected variants...
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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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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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Mechanical, thermo-mechanical properties of epoxy/glass composites with submicron particles
PublikacjaIn this research the influence of submicron zinc oxide and silicon dioxide particles on mechanical, thermo-mechanical properties of epoxy matrix composites reinforced with glass fibres was investigated. Composites were fabricated using hand lay-up method. Materials contained 39-41 wt.% of glass fibres. The bending tests, dynamic mechanical analysis and tribological tests were performed on each group of composites and also for...
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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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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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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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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublikacjaThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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A study of jet impingement cooling enhancement by concave and convex heat sink shape modifications
PublikacjaThe rising demand for efficient cooling technologies is a strong driver of extensive research in this area. This trend is particularly strong in turbines and microprocessors technology. Presented study is focused on the jet impingement cooling concept, which is used in various configurations for many years. The potential of the heat sink shape modification is not yet fully explored. Available literature suggests that average Nusselt...
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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...
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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...