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Poziomy komputeryzacji procesu edukacyjnego. Zastosowanie Komputerów w Nauce i Technice. XII cykl seminariów zorganizowanych przez PTETiS, Oddział Gdańsk.
PublicationArtykuł omawia możliwości komputeryzacji procesu dydaktycznego. Omówiono elementy wchodzące w skład modelu nauczania. Dla każdego komponentu opisano możliwości wspomagania pracy za pomocą technologii informacyjnych. W artykule przedstawiono także trzy poziomy wdrożenia nauczania przez internet. Zaproponowano rozwiązanie dotyczące serwera materiałów dydaktycznych dla nauczycieli.
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Atmospheric deposition of microplastics in the coastal zone: Characteristics and relationship with meteorological factors
PublicationThe quantitative and qualitative compositions of microplastics (MPs) deposited from the atmosphere in the coastal zone were analysed. Moreover, links between MP deposition and meteorological factors (air humidity, wind speed, precipitation height, and air mass trajectories) were investigated
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Organic Agriculture
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Bound entanglement for continuous variables is a rare phenomenon
PublicationWykazano, że splątanie związane w przypadku zmiennych ciągłych jest rzadkimfenomenem. W szczególności pokazano, że zbiór stanów niedestylowalnych jestnigdzie gęsty w zbiorze wszystkich stanów kwantowych. Poddano dyskusji splą-tanie związane w kontekście liczby Schmidta.
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Nonadditivity of quantum capacity for multiparty communication channels.
PublicationZbadano scenariusze komunikacji pomiędzy wieloma stronami gdzie informacje są przesyłane od wielu nadawców do wielu odbiorców.
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The role of resilience in explaining hotel growth: A fuzzy-set QCA approach
PublicationPurpose: Due to the detrimental effects of the recent pandemic on the hotel sector, hotel resilience research and its impact on hotel recovery have received lots of academic attention. However, a sustainable perspective on hotel resilience, as an approach for investigating its impact on long-term hotel growth, has been largely overlooked in the hospitality resilience literature. Therefore, this paper aims to address the research...
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Efficient Multi-Objective Simulation-Driven Antenna Design Using Co-Kriging
PublicationA methodology for fast multi-objective antenna optimization is presented. Our approach is based on response surface approximation (RSA) modeling and variable-fidelity electromagnetic (EM) simulations. In the design process, a computationally cheap RSA surrogate model constructed from sampled coarse-discretization EM antenna simulations is optimized using a multi-objective evolutionary algorithm. The initially determined Pareto...
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Low-Cost Surrogate Models for Microwave Filters
PublicationA novel low-cost kriging-based multivariable parametric macromodeling technique for microwave filters is presented. Kriging is used to model both the residues and poles of a microwave filter's reflection coefficient, and the zeros of the transmission coefficient. The proposed residue-pole-zero (RPZ) technique is demonstrated to efficiently model a high dimensional (8D) microwave filter with pseudoelliptic characteristics.
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Adaptive Wavelet-Based Correction of Non-Anechoic Antenna Measurements
PublicationNon-anechoic measurements represent an affordable alternative to evaluation of antenna performance in expensive, dedicated facilities. Due to interferences and noise from external sources of EM radiation, far-field results obtained in non-ideal conditions require additional post-processing. Conventional correction algorithms rely on manual tuning of parameters, which make them unsuitable for reliable testing of prototypes. In this...
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Accurate Post-processing of Spatially-Separated Antenna Measurements Realized in Non-Anechoic Environments
PublicationAntenna far-field performance is normally evaluated in expensive laboratories that maintain strict control over the propagation environment. Alternatively, the responses can be measured in non-anechoic conditions and then refined to extract the information on the structure field-related behavior. Here, a framework for correction of antenna measurements performed in non-anechoic test site has been proposed. The method involves automatic...
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Specification-Oriented Automatic Design of Topologically Agnostic Antenna Structure
PublicationDesign of antennas for modern applications is a challenging task that combines cognition-driven development of topology intertwined with tuning of its parameters using rigorous numerical optimization. However, the process can be streamlined by neglecting the engineering insight in favor of automatic de-termination of structure geometry. In this work, a specification-oriented design of topologically agnostic antenna is considered....
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TR-Based Antenna Design with Forward FD: The Effects of Step Size on the Optimization Performance
PublicationNumerical methods are important tools for design of modern antennas. Trust-region (TR) methods coupled with data-efficient surrogates based on finite differentiation (FD) represent a popular class of antenna design algorithms. However, TR performance is subject to FD setup, which is normally determined a priori based on rules-of-thumb. In this work, the effect of FD perturbations on the performance of TR-based design is evaluated...
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Rich Bifurcation Structure in a Two-Patch Vaccination Model
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Thin CVD diamond films - synthesis, properties, applications
PublicationThe basic model of diamond films growth, in the low pressure synthesis, deposition from the CVD gas phase, is the mixture of hydrocarbon gas in presence with activated hydrogen and its nucleation on the substrate as a result of pyrolysis reaction. It allows to cross the great energetic barrier between graphite and diamond. High pressure and temperature are replaced by change of electronic structure of atoms into gas precursors...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublicationOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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Zmodyfikowana metoda prognozowania rezultatów nadzorowania drgań narzędzie--przedmiot obrabiany. W: Projektowanie mechatroniczne. Zagadnienia wybrane. Praca zbiorowa pod red. T. Uhla. Kraków: Kated. Robotyki i Dynam. Masz.AGH**2003 s. 125-134, 3 rys. 1 tab. bibliogr. 6 poz.
PublicationW pracy przedstawiono zmodyfikowaną metodę prognozowania rezultatów nadzoro-wania drgań narzędzie-przedmiot obrabiany za pomocą sterowanej programowo prędkości obrotowej wrzeciona. Istotą modyfikacji jest uwzględnienie w mode-lu złożoności geometrycznej narzędzia oraz efektu rozproszenia energii pro-cesu skrawania. Podano opis dynamiki skrawania niestacjonarnego modelu obli-czeniowego, oraz sposobu nadzorowania. Zamieszczono...
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Crystal structure and physical properties of AePd1-xP1+x (Ae = Ca, Sr)
PublicationWe report the discovery of two new compounds AePd1-xP1+x (Ae = Ca, Sr) crystallized in different hexagonal structures. Single crystals of AePd1-xP1+x (Ae = Ca, Sr) are obtained using the Bi-flux method. Crystallographic analysis by both powder and single crystal X-ray diffraction shows that CaPd1-xP1+x crystallizes in a non-centrosymmetric hexagonal structure with the space group P-6m2 (No.187) and lattice parameters a = b = 4.0391(9)...
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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublicationAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
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Syntheses, Structures and Reactivity of Terminal Phosphido Complexes of Iron(II) Supported by a β-Diketiminato Ligand
PublicationWe report the synthesis of the first series of terminal phosphido iron complexes supported by a β‐diketiminato ligand (Dippnacnac) and their catalytic activity in dehydrocoupling of secondary phosphines. Anionic and neutral mono‐ or diphosphido complexes were obtained from the reaction of [(Dippnacnac)FeCl2Li(dme)2] with the R2PLi (R = iPr, tBu, Cy, Ph) phosphides by tuning the stoichiometric ratio, polarity of the solvent, and...
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Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y) intermetallic cage compounds
PublicationPolycrystalline samples of four intermetallic compounds: MV2Al20 (M=Sc, Y, La, and Lu) were synthesized using an arc-melting technique. The crystal structures were analyzed by means of powder x-ray diffraction and Rietveld analysis, and the physical properties were studied by means of heat capacity, electrical resistivity, and magnetic susceptibility measurements down to 0.4 K. For ScV2Al20, LuV2Al20, and YV2Al20, superconductivity...
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Superconductivity in a new intermetallic structure type based on endohedral Ta@Ir7Ge4 clusters
PublicationWe report the observation of superconductivity at a temperature near 3.5 K for the previously unreported compound TaIr2Ge2. In addition to being a superconductor, this material displays a new crystal structure type that contains endohedral clusters, as determined by single-crystal x-ray diffraction structure refinement; the structure is more complex than those of the commonly observed tetragonal 122 intermetallic phases. Despite...
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Organic syntheses greenness assessment with multicriteria decision analysis
PublicationGreen chemistry requires a metrics system that is comprehensive by the criteria included and simple in the application at the same time. We propose the application of multicriteria decision analysis for com- parative greenness assessment of organic synthesis procedures. The assessment is based on 9 criteria (the reagent, reaction efficiency, atom economy, temperature, pressure, synthesis time, solvent, catalyst and reactant) for...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublicationAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Synteza i ocena biologiczna oligopeptydowych analogów akrydyny/akrydonu jako potencjalnych leków przeciwnowotworowych
PublicationNiniejsza praca doktorska obejmuje syntezę oraz testy aktywności biologicznej nowych analogów akrydyny/akrydonu z pochodnymi tuftsyny/retro-tuftsyny jako potencjalnych leków przeciwnowotworowych. Akrydyny należą do grupy policyklicznych związków heteroaromatycznych. Ich struktura chemiczna wywodzi się z trójpierścieniowego związku aromatycznego, będącego analogiem antracenu zawierającego atom azotu w pierścieniu B. Związki te powszechnie...
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Application of the J-matrix method to multichannel scattering
PublicationIn this contribution we describe the multichannel extension to the nonrelativistic J-matrix method, and present differential cross sections for scattering of slow electrons from Argon atoms. Nonrelativistic phase shifts, then the S-matrix and the cross sections have been calculated using newly developed Fortran code, JMATRIX-MULTI.We applied the model Hartree-Fock potential as the scattering potential, which was truncated in the...
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Orthogonality relations for the associated Legendre functions of imaginary order
PublicationOrthogonality relations for the associated Legendre functions of imaginary order are derived. They are expressed in terms of the Dirac delta function. The method is based on some known properties of the associated Legendre functions and the Dirac delta distribution. A special case of one of the relations has appeared in some recent applications.
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublicationWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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Impact of the Alkyl Side Chains of Cations and Anions on the Activity and Renaturation of Lysozyme: A Systematic Study Performed Using Six Amino‐Acid‐Based Ionic Liquids
PublicationThe impact of the structure of ionic liquid on the activity and renaturation of lysozyme from the hen egg white (HEWL) was investigated. A set of six ionic liquids based on morpholinium cation and N-acylated amino acids as anions were exploited. The matrix used was based on two homologous series: one with N-acetyl-L-valinate [Val] as a common anion and morpholinium cation with a different number of...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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Water-mediated influence of a crowded environment on internal vibrations of a protein molecule
PublicationThe influence of crowding on the protein inner dynamics is examined by putting a single protein molecule close to one or two neighboring protein molecules. The presence of additional molecules influences the amplitudes of protein fluctuations. Also, a weak dynamical coupling of collective velocities of surface atoms of proteins separated by a layer of water is detected. The possible mechanisms of these phenomena are described....
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Numerical modeling of quantum dynamical processes
PublicationIn this dissertation I present a high-precision (15, 18 or 33 decimal places) C++ implementation of quantum dynamics time propagation algorithms for both time-independent and time-dependent Hamiltonian with an inhomogeneous source term. Moreover I present an extension of both algorithms for time propagation to handle arbitrary number of coupled electronic levels. I have performed a careful validation of these implementations comparing...
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X-ray diffraction and high-resolution NMR spectroscopy of methyl 3azido-2,3-dideoxy-ŕD-lyxo-hexopyranoside
PublicationOpisano strukturę 3-azydo-2,3 dideoksy-ŕ-d-lykso-heksopiranozydu metylu na podstawie danych otrzymanych przy pomocy rentgenowskiej analizy strukturalnej oraz wysokorozdzielczej spektroskopii magnetycznego rezonansu jądrowego. Przedyskutowano również wpływ pierścieniowego atomu tlenu na wartości stałych sprężeń atomów wodoru przy atomach C6 i C1 pierścienia 2-deoksy-D-lyksooraz-D-ksylo-heksopiranozydów.
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Macromodeling of multiport systems using a fast implementation of the vector fitting method
PublicationMakromodelowanie układów wieloportowych przy użyciu vector fittingu jest czasochłonne oraz wymaga dużych zasobów obliczeniowych w przypadku gdy wszystkie elementy macierzy systemowej dzielą wspólne bieguny. Artykuł prezentuje stabilne rozwiązanie, które usuwa problem rzadkości macierzy poprzez zastosowanie bezpośrednie dekompozycje QR. Jako przykład przedstawiony został 60 portowy układ, który ilustruje oszczędność czasu potrzebnego...
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Miniaturization-Oriented Design of Spline-Parameterized UWB Antenna for In-Door Positioning Applications
PublicationDesign of ultra-wideband antennas for in-door localization applications is a challenging task. It involves development of geometry that maintains appropriate balance between the size and performance. In this work, a topologically-flexible monopole has been generated using a stratified framework which embeds a gradient-based trust-region (TR) optimization algorithm in a meta-loop that gradually increases the structure dimensionality....
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Evaluation of fouling potential of nanofiltration membranes based on the dynamic contact angle measurements
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Crystal Structure of N-(2-Benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide
PublicationThe crystal structure of N-(2-benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide indicates that the compound crystallizes in the monoclinic C2/c space group with eight molecules in the unit cell. The heteroatoms from the amide group form a chain of intermolecular N-H ··· O hydrogen bonds propagating along the b axis. The carbonyl group from the benzoyl substituent participates in short contacts with two H-atoms from the ethyl or...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublicationFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublicationThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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Nano-structured Pt embedded in acidic salts of heteropolymolybdate matrices: MS EXAFS study
PublicationA structural study of Pt nano-catalysts is presented in the paper. The innovation in the case of the considered catalytic materials resides in the use a meso-microporous inorganic matrix of heteropolyacid salt of composition X2.5H0.5YMo12O40 where X = Rb, Cs and Y = P, Si as a catalyst support. Metallic nanoparticles were created by platinum ions reduction in a hot H2/Argon stream and were mainly located into matrix pores. As the...
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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublicationThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
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Starch–metal complexes and metal compounds
PublicationRecently, metal derivatives of starch evoked considerable interest. Such metal derivatives can take a form of starch compounds bearing metal atoms and metal carrying moieties either covalently bound or complexed. Starch metal complexes may have a character of either Werner, inclusion, sorption or capillary complexes. In this publication, preparation, structure, properties and numerous current and potential applications of those...
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Reducible representations of CAR and CCR with possible applications to field quantization.
PublicationRedukowalne reprezentacje CAR i CCR zastosowane są do drugiej kwantyzacji pól Diraca i Maxwella. Powstające w ten sposób operatory pola są rzeczywiście operatorami, a nie dystrybucjami o wartościach operatorowych. Przykłady pokazują, że formalizm taki może prowadzić do skończonej teorii pola.
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Scattering of electron from hydride molecules: PH3.
PublicationArtykuł prezentuje zmierzone całkowite przekroje czynne na rozpraszanie elektronów dla PH3 w zakresie energii 0.5-370eV. Wyniki otrzymane za pomocą metody transmisyjnej zostały porównane z dostępnymi danymi doświadczalnymi i teoretycznymi. Przeprowadzono również analizę zachowania się całkowitego przekroju czynnego w funkcji energii dla drobin izoelektronowych zawierających wodór i atomy pierwiastków z trzeciego okresu (SiH4, PH3,H2S,...
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Tetrakis(m2-methanol-k2O:O)bis(methanol-kO)-(m2-tri-tert-butoxysilane-thiolato-k3S:O,S)-bis(tri-tert-butoxysilanethiolato-k2O,S)-tetrasodium(i)
PublicationZwiązek [Na4(C12H27O3SSi)4(CH4O)6] jest rozpatrywany jako addukt trzech jonów - dwujądrowego kationu [Na2(MeOH)6]2+ oraz dwóch anionów [Na{SSi(OtBu)3}2] - utworzony dzięki istnieniu krótkich kontaktów pomiędzy tymi jonami.Obecność mostków siarczkowych i tlenkowych oraz wiązań wodorowych O-H...O and O-H...S, sprawia, że w rezultacie wszystkie atomy Na w czterojądrowym kompleksie są pięciokoordynacyjne.
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A Cu/Zn heterometallic complex with solvent-binding cavity, catalytic activity for the oxidation of 1-phenylethanol and unusual magnetic properties
PublicationMononuclear and polymeric complexes of zinc(II) and copper(II) have been synthesized using two isomers of the hemi-salen ligand with a different mutual orientation of donor atoms. The heterometallic Cu/Zn metallocycle features a catalytic niche filled with the molecule of water and molecules of methanol. This unusual compound exhibits both pronounced catalytic activity in the reaction of oxidation of a secondary alcohol to ketone...
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Optimization of electrochemical doping approach resulting in highly photoactive iodine-doped titania nanotubes
PublicationThe paper focuses on the optimization procedure concerning the synthesis method resulting in highly ordered titania nanotubes doped with iodine atoms. The doping process was based on the electrochemical treatment of a titania nanotube layer immersed in a potassium iodide (KI) solution acting as an iodine precursor. A number of endeavors were undertaken in order to optimize the doping conditions. Electrolyte concentration, reaction...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublicationInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Structural, optical and electrochemical performance of black phosphorus and black arsenic-phosphorus nanostructures
PublicationBlack phosphorus (BP)-based nanostructures have drawn a lot of attention due to their tunable bandgap and extraordinary properties such as: high surface-to-volume ratio, large number of active sites, and prominent edges. However, low dimensional structures of black phosphorus oxidize easily, which hamper their application on a broader scale. One way to overcome these difficulties is to modify the black phosphorus structure by substituting...
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Electronic structure of TbBa2Cu3O7
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...