Search results for: INTERACTIONS
-
Copper(II) complexes of 7-amino-2-methylchromone and 7-aminoflavone: Magneto-structural, spectroscopic and DFT characterization
PublicationFour new complexes of copper(II) consisting of two different chromone derivatives with carbonyl and amine donor atoms: 7-aminoflavone (L1) and 7-amino-2-methylchromone (L2), were synthesized and characterized by X-ray diffraction, UV–Vis, FT-IR, EPR spectroscopy, MS and elemental analysis. In all four compounds, the chromone derivatives were found to act as monodentate O- or N-ligands. The structural characteristics of 1a and...
-
On Non-holonomic Boundary Conditions within the Nonlinear Cosserat Continuum
PublicationWithin the framework of the nonlinear micropolar elastic continuum we discuss non-holonomic kinematic boundary conditions. By non-holonomic boundary conditions we mean linear relations between virtual displacements and virtual rotations given on the boundary. Such boundary conditions can be used for modelling of complex material interactions in the vicinity of the boundaries and interfaces.
-
<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublicationIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
-
CENTRAL-FORCE DECOMPOSITION OF THE TERSOFF POTENTIAL
PublicationCentral forces play important role in the analysis of results obtained with particle simulation methods, since they allow evaluating stress fields. In this work we derive expressions for a central-force decompositon of the Tersoff potential, which is often used to describe interatomic interactions in covalently bonded materials. We simplify the obtained expressions and discuss their properties.
-
Karol Grębowski dr inż.
PeopleKarol Grębowski (M.Sc.) works as an assistant at the Department of Technical Fundamentals of Architecture Design of the Faculty of Architecture at Gdansk University of Technology. His scientific research deals with dynamic phenomena occurring during the vibration of structures, bridges, and studies the design methodology of the elements forming passive protection system of the vehicles degraded by struck or explosion in the context...
-
Sabina Szymczak dr inż.
PeopleI am a Research & Teaching Assistant Professor at the Faculty of Management and Economics at Gdańsk University of Technology (GdanskTech). Currently I am a member of the Department of Statistics and Econometrics. I got my PhD degree in Economics from Faculty of Management and Economics at GdanskTech. I got my M. Sc. degree in Mathematics and my B. Eng. degree in Technical Physics (Specialization: Applied Computer Science) both...
-
Pounding between Inelastic Three-Storey Buildings under Seismic Excitations
PublicationStructural interactions between adjacent, insufficiently separated buildings have been repeatedly observed during damaging ground motions. This phenomenon, known as the structural pounding, may result in substantial damage or even total collapse of structures. The aim of the present paper is to show the results of the nonlinear numerical analysis focused on pounding between inelastic three-storey buildings under seismic excitations....
-
New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublicationThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
-
The Third Sector in the Universities’ Third Mission
PublicationThe interactions between the today’s university and its environment, as part of the university’s social responsibility, have been subject to many scientific papers. Their authors typically focus on interdependencies between universities, the state and the market. What is lacking are publications related to the interactions between universities and third sector organisations, and more broadly – a civil society, that may play an...
-
Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
-
SDGs implementation, their synergies, and trade-offs in EU countries – Sensitivity analysis-based approach
PublicationSustainable development is one of the most urgent challenges facing humanity. Its basic principle is to improve people’s well-being and maintain it over time. In 2015, the United Nations approved 17 sustainable development goals (SDGs) to ensure a better and sustainable future for all, balancing economic, social and environmental development. SDGs create an ‘indivisible whole’; thus, examining their interactions is crucial. Our...
-
Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublicationUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
-
Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublicationShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
-
Emulsification alters simulated gastrointestinal proteolysis of β-casein and β-lactoglobulin
PublicationWe have studied the effect of the adsorption of milk proteins at the oil-water interface on their digestibility in simulated gastrointestinal environment. The investigations aimed to characterize how both the breakdown of the adsorbed proteins and the interactions with physiological surfactants, phosphatidylcholine (PC) and bile salts (BS), influence structural transformations of model, protein-stabilized food emulsions in the...
-
Analysis of Reconstituted Tripartite Complex Supports Avidity-based Recruitment of Hsp70 by Substrate Bound J-domain Protein
PublicationHsp70 are ubiquitous, versatile molecular chaperones that cyclically interact with substrate protein(s). The initial step requires synergistic interaction of a substrate and a J-domain protein (JDP) cochaperone, via its J-domain, with Hsp70 to stimulate hydrolysis of its bound ATP. This hydrolysis drives conformational changes in Hsp70 that stabilize substrate binding. However, because of the transient nature of substrate and JDP...
-
Modelling of Curvature of the Railway Track Geometrical Layout Using Particle Swarm Optimization
PublicationA method of railway track geometrical layout design, based on application of cubic C-Bezier curves for describing the layout curvature is presented in the article. The control points of a cubic C-Bezier curve are obtained in an optimization process carried out using Particle Swarm Optimization algorithm. The optimization criteria are based on the evaluation of the dynamic interactions and satisfaction of geometrical design requirements.
-
Fluctuation-Enhanced Sensing
PublicationFluctuation-enhanced sensing (FES) is an exciting and relatively new research field that promises to extend the range of information that can be extracted from a single sensor. In FES, the stochastic fluctuations of the sensor signal, rather than its average value, are recorded and analyzed. Typical components of such fluctuations are due to interactions at the microscopic level. Proper statistical analysis provides optimum sensory...
-
Corrosion mechanisms in columns for atmospheric distillation of crude oil
PublicationThe paper presents the most common corrosion processes occurring in the columns for atmospheric distillation of crude oil. It describes the mechanisms leading to formation of the chemical compounds, which contribute to corrosion phenomena. The main technological factors influencing corrosion processes have been indicated. The paper also presents the interactions between particular corrosion mechanisms resulting in acceleration...
-
Micelle formation of Tween 20 nonionic surfactant in imidazolium ionic liquids
PublicationAggregation behavior of polyoxyethylene (POE)-type nonionic surfactant Tween 20 in imidazolium ionic liquids with varying chain length and different anions, such as tetrafluoroborate, hexafluorophosphate, bis(trifluoromethanesulfonyl)imide, and trifluoromethanesulfonate, was investigated by means of surface tension, conductivity and dynamic light scattering measurements. The role of the chain length, anion size as well as interactions...
-
Precipitation and Transformation of Vaterite Calcium Carbonate in the Presence of Some Organic Solvents
PublicationIn this paper, the production of CaCO3 particles via the carbonation route in the reaction of CaCl2 and CO2, using NH3 as a promoter of CO2 absorption, was studied. The solvents used as the reaction media for CaCO3 precipitation were aqueous solutions of methanol, isopropanol and dimethyl sulfoxide (DMSO), in a concentration range of 0–20% (v/v). It was found that the presence of an organic additive influenced the precipitation...
-
Identification of synergistic and antagonistic actions of environmental pollutants: Bisphenols A, S and F in the presence of DEP, DBP, BADGE and BADGE·2HCl in three component mixtures
PublicationEcosystems are facing increased pressure due to the emission of many classes of emerging contaminants. However, very little is known about the interactions of these pollutants, such as bisphenols (BPs), plasticizers or pharmaceuticals. By employing bioluminescent bacteria (Microtox assay), we were able to define interactions between selected emerging pollutants (namely BPA, BPS, BPF, BADGE, BADGE·2HCl, DEP, DBP) in ternary mixtures, at...
-
10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublicationThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
-
Sea ice floe size and shape data from a very high resolution satellite image (Knox Coast, East Antarctica)
Open Research DataThis dataset contains floe size distribution data from a very high resolution (pixel size: 0.3 m) optical satellite image of sea ice, acquired on 16. Feb. 2019 off the Knox Coast (East Antarctica). The image shows relatively small ice floes produced by wave-induced breakup of landfast ice between the Mill Island and Bowman Island. The ice floes are...
-
Simulations of wave propagation and attenuation in fields of colliding ice floes
Open Research DataThis dataset contains results of numerical smulations of sea ice-wave interactions, corresponding to laboratory experiments conducted at the Large Ice Model Basin (LIMB) at the Hamburg Ship Model Basin (HSVA) as part of the LS-WICE ("Loads on Structure and Waves in Ice"; https://zenodo.org/record/1067170#.XrLt_dhpxhE) project. THe simulations were conducted...
-
Social learning and knowledge flows in cluster initiatives, In: Sanz S.C., Blanco F.P., Urzelai B. (Eds). Human and Relational Resources (pp. 44-45). the 4th International Conference on Clusters and Industrial Districts CLUSTERING, University of Valencia, Spain, May 23–24 (ISBN: 978-84-09-11926-4).
PublicationPurpose – The purpose of the paper is to explore how learning manifests and knowledge flows in cluster initiatives (CIs) due to interactions undertaken by their members. The paper addresses the research question of how social learning occurs and knowledge flows in CIs. Design/methodology/approach – The qualitative study of four cluster initiatives helped to identify various symptoms of social learning and knowledge flows in...
-
Experimental study on earthquake-induced pounding between steel structures
PublicationPounding between adjacent structures has been repeatedly observed during major earthquakes. The phenomenon may cause some local damage at the points of interactions, it may also lead to substantial destruction, permanent deformations or total collapse of colliding structures. The effects of earthquake-induced structural pounding have been studied for more than three decades now. However, most of the studies concerned masonry as...
-
Długie pociągi
PublicationWskazano, że przy wprowadzaniu długich pociągów pojawiają się możliwości, ale i ograniczenia różnej natury oraz problemy do rozwiązania. Inne w przypadku długich pociągów i inne w przypadku ciężkich pociągów. Pokazano długie pociągi, jako szansę na polepszenie bezpieczeństwa na drogach, poprzez ograniczenie na nich ruchu samochodów ciężarowych. Łatwiej będzie w praktyce realizować pomysł „Tiry na tory” Długie pociągi są szansą...
-
Redefiniowanie przestrzeni medycznej = Redefining healthcare space
PublicationSzpital jest obiektem publicznym, budynkiem-miastem, jego architektura nakierowana jest na realizację procesu leczenia i zdrowienia, a jednocześnie formuje przestrzenne ramy mikrokosmosu interakcji społecznych rozgrywających się pomiędzy pacjentami i personelem, gośćmi i „mieszkańcami”. Współcześnie w podejściu do rozumienia czym jest szpital - a zatem również do kształtowania architektury obiektów medycznych - można zauważyć dwa...
-
ThreSpect – A Program for the Determination of the Appearance Energies of Neutral and Ionized Species
PublicationCollisions of photons and charged particles with molecules lead to their excitation, ionization, and dissociation into neutral and ionized fragments. Accurately determining thresholds of the formation of particular products plays a vital role in analyzing processes occurring during these interactions. Therefore, we present a computer program, “ThreSpect,” that allows calculating threshold energies of various species generated in...
-
Stabilization of N-, N,N-, N,N'-Methylated and Unsubstituted Simple Amidine Salts by Multifurcated Hydrogen Bonds
PublicationIn the light of the usefulness of amidines in medicinal chem., this paper considers the effects on biol. properties and chem. reactivities of org. mols. affected by intramol. interactions. The study of chem. shifts has been an important source of information on the electronic structure of amidine salts and their ability to form non-covalent bonds with nucleic acids. The NMR and IR results demonstrate that hydrogen bonds are...
-
Assessing ecotoxicity, synergic and antagonistic actions of commonly used components of polymerization mixture in molecularly imprinted polymers preparation process
PublicationIncreasingly, the challenge is the optimal process of developing a suitable MIP-type sorptive material (taking into account its final form and application area), which is mainly related to the efficiency/effectiveness of the polymerization process. The lack of reaction or its low efficiency generates additional waste and puts it into the environmental cycle. The main aim of the performed research was the estimation of ecotoxicity,...
-
Water Behavior Near the Lipid Bilayer
PublicationIn this chapter, we focus on the dynamics of water molecules situated in the vicinity of a phospholipid bilayer. Using a molecular dynamics simulation method, we studied interactions between water and the bilayer and tracked trajectories of the water molecules. Based on the hypothesis that molecules trapped inside the bilayer make different motions than the ones which are either attached to the surface or move freely in the water...
-
Preparation and characterization of asphaltene based adsorbents for gas-solid adsorption systems
PublicationThe dissertation presents results of the experimental research on asphaltene-based adsorbents (support coated with asphaltene layer) for gas-solid adsorption systems, with special reference to volatile organic compounds (VOCs) removal from gas streams. Analysis of gas adsorption properties revealed that asphaltenes isolated from oxidized bitumen have strong affinity toward VOCs. Interactions with target gas molecules, and selectivity...
-
Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
PublicationIn recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular...
-
When digital government matters for tourism: a stakeholder analysis
PublicationDespite the importance of governance processes for destination management and the impact of digital technology on such processes, surprisingly little academic research has explored the use of digital technology to transform public governance in the tourism sector. This conceptual paper fills this gap by conducting a digital government stakeholder analysis for the tourism sector using the digital government evolution model as its...
-
Novel complexes possessing Hg–(Cl, Br, I)⋯O=C halogen bonding and unusual Hg₂S₂(Br/I)₄ kernel. The usefulness of τ₄′ structural parameter
PublicationOne mononuclear and two binuclear Hg(II) complexes have been synthesized and characterized by X-ray diffraction, ATR IR and Hirshfeld surface analysis. Single-crystal X-ray diffraction showed that binuclear compounds are centrosymmetric and isostructural. All complexes form bifurcated intermolecular N–H···O hydrogen bonds that contribute to a formation of the centrosymmetric dimers. In binuclear complexes, sulfur atoms of thiourea...
-
Parametric Study on a Performance of a Small Counter-Rotating Wind Turbine
PublicationA small Counter-Rotating Wind Turbine (CRWT) has been proposed and its performancehas been investigated numerically. Results of a parametric study have been presented in this paper.As parameters, the axial distance between rotors and a tip speed ratio of each rotor have been selected.Performance parameters have been compared with reference to a Single Rotor Wind Turbine (SRWT).Simulations were carried out with Computational Fluids...
-
Magnetic properties of α-KCoPO4 compound with a chiral polar crystal structure
PublicationWe have obtained polycrystalline samples of a metastable α variant of KCoPO4 by low temperature (350–400 °C) solid state metathesis reaction of potassium oxalate and ammonium cobalt orthophosphate. The material crystallizes in a polar chiral structure (sg. P63, no. 173). Measurements of magnetic properties reveal antiferromagnetic interactions and no ordering observed down to T = 1.9 K, well below the Weiss temperature |Θcw| =...
-
A Monte Carlo Strategy to simulate Positrons and Positronium in biological Materials
PublicationWe present an algorithm for Monte Carlo simulations of positron tracks in biological materials. The algorithm takes into account the cross-section data for elastic and inelastic collisions between positrons and molecules and processes like direct annihilation, ionization and positronium formation. In the case of positronium formation, the algorithm considers the interactions of positronium with molecules. The algorithm can be used...
-
Impact of inorganic ions and pH variations on toxicity and endocrine potential of selected environmentally relevant pharmaceuticals
PublicationAssessment 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...
-
A chemo-mechano-thermodynamical contact theory for adhesion, friction, and (de)bonding reactions
PublicationThis work presents a self-contained continuum formulation for coupled chemical, mechanical, and thermal contact interactions. The formulation is very general and, hence, admits arbitrary geometry, deformation, and material behavior. All model equations are derived rigorously from the balance laws of mass, momentum, energy, and entropy in the framework of irreversible thermodynamics, thus exposing all the coupling present in the...
-
Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation
PublicationIntroduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule–CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession...
-
Non-Linear Analysis of Inter-Story Pounding between Wood-Framed Buildings during Ground Motion
PublicationPounding between adjacent buildings during ground motion may result in structural damage or lead to total destruction of structures. The research on the phenomenon has recently been much advanced; however, the analyses have been carried out only for concrete, steel, and masonry structures, while pounding between wooden buildings has not been studied so far. The aim of this paper is to show the results of detailed non-linear seismic...
-
A Colorimetric Microplate Assay for DNA-Binding Activity of His-Tagged MutS Protein
PublicationA simple microplate method was designed for rapid testing DNA-binding activity of proteins. The principle of the assay involves binding of tested DNA by his-tagged protein immobilized on a nickel-coated ELISA plate, following colorimetric detection of biotinylated DNA with avidin conjugated to horseradish peroxidase. The method was used to compare DNA mismatch binding activities of MutS proteins from three bacterial species. The...
-
Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
-
Towards an analysis framework for operational risk coupling mode: A case from MASS navigating in restricted waters
PublicationMaritime Autonomous Surface Ships (MASSs) constitute highly interconnected and tightly coupled multistate systems. Incorporating the coupling effects of both interactions and dependencies is centrally important to ensure navigation safety of MASSs. This paper proposes a framework for examining the coupling effects in the operational modes (OM) of MASSs. Failure Modes (FMs) of MASSs related to interactions with the environment and...
-
Compatibility of Sustainable Mater-Bi/poly(ε-caprolactone)/cellulose Biocomposites as a Function of Filler Modification
PublicationDespite their popularity and multiplicity of applications, wood–polymer composites (WPCs) still have to overcome particular issues related to their processing and properties. The main aspect is the compatibility with plant-based materials which affects the overall performance of the material. It can be enhanced by strengthening the interfacial adhesion resulting from physical and/or chemical interactions between the matrix and...
-
Paweł Możejko dr hab.
People -
Electron ionization and low energy electron attachment to molecules of biological interest
PublicationEthylenediaminetetraacetic acid (EDTA) and 2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) were investigated by electron impact ionization and low energy electron attachment. Both compounds are components of biological buffers and often are used as DNA stabilizers in irradiation studies. hus it is of a great importance to understand their potential interactions with radiation. Our results revealed that at least one of them, EDTA, may...
-
Electron ionization and low energy electron attachment to molecules of biological interest
PublicationEthylenediaminetetraacetic acid (EDTA) and 2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) were investigated by electron impact ionization and low energy electron attachment. Both compounds are components of biological buffers and often are used as DNA stabilizers in irradiation studies. hus it is of a great importance to understand their potential interactions with radiation. Our results revealed that at least one of them, EDTA, may...