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Search results for: POSITRON–MOLECULE SCATTERING
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Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
PublicationZbadano limonen metodami spektroskopii absorpcyjnej, elektronowej, fotojonizacyjnej. Wyniki porównano z obliczeniami ab initio. Otrzymano strukturę wibracyjną molekuły.
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A study of the structure of mixed micellar solutions based on heptaethylene glycol monotetradecyl ether and sodium (lithium) dodecyl sulfate by the small-angle neutron scattering method
PublicationZbadano micelizację w układach mieszanych bazujących na nowym surfaktancie niejonowym, heptaoksyetylenowanym alkoholu tetradecylowym (C14E7) i surfaktantach anionowych, dodecylosiarczanie sodu, decylosiarcznie sodu oraz dodecylosiarcznie litu za pomocą metody niskokątowego rozproszenia neutronów.Przedstawione zostały wstępne wyniki zachowania wodnych roztworów C14E7 (o dwóch stężeniach 0,17 i 0,50%) przy niewielkim udziale trzech...
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Use of Near Infrared Transillumination/Back Scattering Sounding (NIR-T/BSS) to assess effects of elevated intracranial pressure on width of subarachnoid space and celebrovascular pulsation in animals
PublicationW pracy dokonano ocenę zmiany szerokości przestrzeni podpajęczynówkowej i tętnienia naczyń mózgowych w czasie chwilowego zwiększenia ciśnienia śródczaszkowego u królików doświadczalnych. Badania zostały przeprowadzone przy wykorzystaniu metody transiluminacji w bliskiej podczerwieni z rozpraszaniem zwrotnym NIRT-BSS.
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Toward mechanosynthesis of diamondoid structures: vii. simple strategy of building atomically perfect spm tip through attachment of c60 molecule to commercial silicon tip by controlled hydrogen atom desorption from tip asperity si(111) silicon surface
PublicationZaproponowano strategię unieruchomienia cząsteczki c60 na ostrzu chandlowego czujnika spm zbudowanego z krzemu. strategia składa się z czterech prostych etapów i prowadzi do ostrza spm o atomowo zdefiniowanej budowie. modelowanie właściwości ostrza sugeruje, że mogło by ono mieć zastosowanie w mechanosyntezie.
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Differential cross sections for electron elastic scattering and vibrational v=1 excitation in nitrogen in the energy range [online] from 5 to 20 eV measured over an angular range 10deg-180deg
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Wpływ parametrów strugi paliwa wtryskiwanego do cylindra silnika okrętowego na początkową fazę rozpylania
PublicationPrzedmiotem rozprawy jest analiza procesu wtrysku oleju napędowego do cylindra silnika okrętowego z zapłonem samoczynnym i bezpośrednim wtryskiem paliwa. Analiza tego zagadnienia została przeprowadzona w aspekcie wpływu makro parametrów strugi na początkową fazę rozpylania oleju napędowego. Celem niniejszej pracy jest określenie wpływu współczynnika L/D (długość otworu/średnica) otworu wylotowego wtryskiwacza na zmianę charakterystyki...
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Interfacial water controls the process of adsorption of hyperactive antifreeze proteins onto the ice surface
PublicationA mechanism of interactions between the ice-binding surface of a hyperactive antifreeze protein molecule and the ice surface is proposed, involving the influence of water present between the two surfaces on the behavior of the approaching molecule. It is demonstrated that the interfacial water, even before its full solidification, can act as a factor that pushes away or pulls nearer the protein molecule to ensure its proper positioning....
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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...
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Interactions of positrons with atoms and molecules
PublicationThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Microstructure and corrosion behaviour of carbon steel and ferritic and austenitic stainless steels in NaCl solutions and the effect of p-nitrophenyl phosphate disodium salt
PublicationThe microstructure and corrosion behavior of carbon steel (CSA516) and ferritic (SS410) and austenitic (SS304L) stainless steels were studied and compared. Corrosion tests were carried out in 0.5 M NaCl solutions. Rates of corrosion were monitored based on weight loss, Tafel extrapolation and linear polarization resistance (LPR) methods. Rates of corrosion were ranked following the order: CSA516 >> SS410 > SS304L. The impact of...
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A BODIPY‐Based Molecular Rotor in Giant Unilamellar Vesicles: A Case Study by Polarization‐Resolved Time‐Resolved Emission and Transient Absorption Spectroscopy
PublicationBODIPY and BODIPY-derived systems are widely applied as fluorophores and as probes for viscosity detection in solvents and biological media. Their orientational and rotational dynamics in biological media are thus of vital mechanistic importance and extensively investigated. In this contribution, polarization-resolved confocal microscopy is used to determine the orientation of an amphiphilic BODIPY-cholesterol derivative in homogeneous...
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Simulating propagation of coherent light in random media using the Fredholm type integral equation
PublicationStudying propagation of light in random scattering materials is important for both basic and applied research. Such studies often require usage of numerical method for simulating behavior of light beams in random media. However, if such simulations require consideration of coherence properties of light, they may become a complex numerical problems. There are well established methods for simulating multiple scattering of light (e.g....
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Diphosphination of CO2 and CS2 mediated by frustrated Lewis pairs - catalytic route to phosphanyl derivatives of formic and dithioformic acid
PublicationThe first example of CO2 diphosphination is described. Reactions of unsymmetrical diphosphanes with CE2 (E = O, S) catalyzed by BPh3 insert a CE2 molecule into the P-P bond with formation of the products of the general formula R2P-E-C(=E)-PR2. The obtained CO2 adducts arise from synergistic interaction of diphosphane and borane with CO2 molecule.
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<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.
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Kriging Models for Microwave Filters
PublicationSurrogate modeling of microwave filters’ response is discussed. In particular, kriging is used to model either the scattering parameters of the filter or the rational representation of the filter’s characteristics. Surrogate models for these two variants of kriging are validated in solving a microwave filter optimization problem. A clear advantage of surrogate models based on the rational representation over the models based on scattering...
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublicationMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
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Trichloridobis(ethyldiphenylphosphine)-(tetrahydrofuran)molybdenum(III)
PublicationIn the mononuclear title compound, [MoCl3(C4H8O)(C14H15P)2], obtained by the reaction of trichlorotris(tetrahydrofuran)molybdenum(III) and ethyldiphenylphosphine in tetrahydrofuran (THF) solution, the MoIII atom is six-coordinated by one O atom of a THF molecule, two P atoms from two ethyldiphenylphosphine ligands and three Cl atoms in a distorted octahedral geometry. The C atoms of the THF molecule are disordered over two positions...
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An Analysis of Cylindrical Posts of Arbitrary Convex Cross Sections Located in Waveguide Junctions with the Use of Field Matching Method
PublicationA problem of electromagnetic wave scattering from cylindrical posts of arbitrary cross section located in waveguide junction is presented. The method of analysis is based on the direct field matching technique. Multimode scattering matrices of every section of waveguide junction are calculated and cascading procedure is utilized to investigate the whole structure. The results are verified by comparing them with those obtained from...
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Morphology control via dual solvent crystallization for high-mobility functionalized pentacene-blend thin film transistors
PublicationWe present an approach to improving the performance of solution processed organic semiconductor transistors based on a dual solvent system. We here apply this to a blend containing the π-conjugated small molecule 6,13 bis(triisopropylsilylethynyl) pentacene (TIPS-pentacene) and polystyrene, which acts as an inert binder. Using a semiconductor-binder solution of two solvents, where the main solvent is a better solvent of the small...
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Hybrid Analysis of Structures Composed of Axially Symmetric Objects
Publication— A hybrid method for the scattering problems in shielded and open structures is presented. The procedure is based on the combination of body-of-revolution involving finite-element methods with impedance matrix formulation and the mode-matching technique, which can be utilized for the analysis of structures with axially symmetrical scatterers. In order to confirm the validity and efficiency of the proposed approach, a few examples...
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Finite-difference time-domain analyses of active cloaking for electrically-large objects
PublicationInvisibility cloaking devices constitute a unique and potentially disruptive technology, but only if they can work over broad bandwidths for electrically-large objects. So far, the only known scheme that allows for broadband scattering cancellation from an electrically-large object is based on an active implementation where electric and magnetic sources are deployed over a surface surrounding the object, but whose ‘switching on’...
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Photoelectron and threshold photoelectron valence spectra of pyridine
Publication. The pyridine molecule has been examined by the means of photoelectron and threshold photoelectron spectroscopies. Ionization energies were determined for both outer and inner valence orbitals and new adiabatic values were also resolved. Vibronic structure associated with several states was assigned mainly to be due to C–C stretches and ring bends. Additionally a Rydberg state converging to 7b2 state was ascribed. The data shown...
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Numerical modeling of sound intensity distributions around acoustic transducer
PublicationThe aim of this research study is to measure, simulate and compare sound intensity distribution generated by the acoustic transducers of the loudspeaker. The comparison of the gathered data allows for validating the numerical model of the acoustic radiation. An accurate model of a sound source is necessary in mathematical modeling of the sound field distribution near the scattering obstacles. An example of such obstacle is a human...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublicationIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?
PublicationThe structure of B-DNA, the physiological form of the DNA molecule, has been a central topic in biology, chemistry and physics. Far from uniform and rigid, the double helix was revealed as a flexible and structurally polymorphic molecule. Conformational changes that lead to local and global changes in the helix geometry are mediated by a complex choreography of base and backbone rearrangements affecting the ability of the B-DNA...
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A reliable synthesis of discrete-time H-inf control. Part I: basic theorems and J-lossless conjugators
PublicationThe paper gives a basis for solving many problems of numerically reliable synthesis of sub-optimal discrete-time control in H-inf. The approach is based on J-lossless factorisation of the delta-domain chain-scattering description of continuous-time plants being controlled. Relevant properties of poles and zeroes of chain-scattering models are given. Necessary and sufficient conditions for the existence of stabilising J-lossless...
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Electron energy-loss spectroscopy of excited states of the diazine molecules: Pyridazine
PublicationExcitation of the valence electronic states of the pyridazine molecules in the gas phase have been studied using the technique of electron energy-loss spectroscopy. Varying the electron scattering conditions, the residual electron energy and scattering angle, enabled the optically-allowed and -forbidden excitations to be differentiated. The measured energy-loss spectra enabled the vertical excitation energies of the observed states...
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Automatic system for optical parameters measurements of biological tissues
PublicationIn this paper a system allowing execution of automatic measurements of optical parameters of scattering materials in an efficient and accurate manner is proposed and described. The system is designed especially for measurements of biological tissues including phantoms, which closely imitate optical characteristics of real tissue. The system has modular construction and is based on the ISEL system, luminance and color meter and...
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Catena-Poly[[(tetrahydrofuran-[kappa]O)lithium(I)]-bis([mu]-trimethylsilanolato-[kappa]2O:O)-gallium(III)-bis([mu]-trimethylsilanolato-[kappa]2O:O)-[(tetrahydrofuran-[kappa]O)lithium(I)]-[mu]-bromido]
PublicationThe title chain polymer compound, [GaLi2Br(C3H9OSi)4(C4H8O)2]n, was obtained in the reaction of GaBr3 with Me3SiOLi in toluene/tetrahydrofuran. The GaIII atom, located on a twofold rotation axis, is coordinated by four trimethylsilanolate ligands and has a distorted tetrahedral geometry. The LiI atom is four coordinated by one bridging Br atom located on an inversion centre, two trimethylsilanolate ligands and one tetrahydrofurane...
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Scattering by parallel cylindrical posts with conducting strips. W: Pro- gress in electromagnetics research. Ed. J.A. Kong. Cambridge, Massachusett/ USA/: EMW Publ.**2003 s. 305-333, 18 rys. 5 tabl. bibliogr. 14 poz. Electromagnetic Waves. PIER [nr] 43. Rozpraszanie na równoległych metalizowanych obiektach cylindrycznych.
PublicationRozwinięto teorię rozpraszania fali elektromagnetycznej w obszarach otwar-tych i zamkniętych na metalizowanych obiektach cylindrycznych przy użyciuzmodyfikowanej procedury iteracyjnej i metody dopasowania rodzajów. W wynikuanalizy uzyskano pole rozproszone w przypadku struktur otwartych oraz odpo-wiedzi częstotliwościowe współczynników odbicia i transmisji w prostokąt-nych złączach falowodowych. Obrót i przemieszczenie...
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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Calculation methods of interaction of electromagnetic waves with objects of complex geometries
PublicationModeling of the electromagnetic interaction with different homogeneous or inhomo-geneous objects is a fundamental and important problem. It is relatively easy to solve Maxwellequations analytically when the scattering object is spherical or cylindrical, for example. How-ever, when it loses these properties all that is left for us is to useapproximation models, to ac-quire the solution we need. Modeling of complex, non-spherical,...
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A new methof for identyfication of RTS noise
PublicationIn the paper a new method, called the Noise Scattering Pattern (NSP) method, for RTS noise identyfication in a noise signal is presented. Examples of patterns of the NSP method are included.
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublicationFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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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...
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Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighboring space around these molecules were investigated. It was found that water forms a well-defined layer—the first solvation shell—around the peptide molecule, and thickness of this layer is independent of the peptide structure and is equal to approximately 0.28 nm. Within...
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Electronic states of tetrahydrofuran molecules studied by electron collisions
PublicationElectronic states of tetrahydrofuran molecules were studied in the excitation energy range 5.5-10 eV using the technique of electron energy loss spectroscopy in the gas phase. Excitation from the two conformations, C2 and Cs, of the ground state of the molecule are observed in the measured energy loss spectra. The vertical excitation energies of the 3(no3s) triplet state from the C2 and Cs conformations of the ground state of the...
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Molecular hydrogen solvated in water – A computational study
PublicationThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublicationThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Collision-induced luminescence spectra of pyridine bombarded by 1000 eV He+ cations
PublicationHere we show collision-induced luminescence spectra measured for collisions of the He+cations with thearomatic six-membered ring of the pyridine molecule (C5H5N). Distinct emission bands due to the CH(A2Δ→X2Πr;B2Σ+→X2Πr;C2Σ+→X2Πr), CN(B2Σ+→X2Σ+), C2(d3Πg→a3Πu), and NH(A3Π→X3Σ−) transitions, aswell as atomic H, He, and C lines have been observed. Apart from the He atoms, all the emitters arise from thefragmentation of the pyridine...
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Muramyl dipeptide-based analogs as potential anticancer compounds: Strategies to improve selectivity, biocompatibility, and efficiency
PublicationAccording to the WHO, cancer is the second leading cause of death in the world. This is an important global problem and a major challenge for researchers who have been trying to find an effective anticancer therapy. A large number of newly discovered compounds do not exert selective cytotoxic activity against tumorigenic cells and have too many side effects. Therefore, research on muramyl dipeptide (MDP) analogs has attracted interest...
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Akustyka sali koncertowej Szkoły Muzycznej w Gdyni - projekt i realizacja
PublicationOmówiono zakres współpracy architekta, akustyka i projektanta wnętrza na przykładzie sali koncertowej Szkoły Muzycznej w Gdyni. Wskazano różnice między projektem akustycznym sali i projektem wnętrza. Podano zasady akustycznego projektowanie sali widowiskowej oraz znaczenie rozproszenia dźwięku dla jakości akustycznej sali. Przedstawiono zasady indywidualnego konstruowania ustrojów rozpraszających dźwięk oraz dostępne na rynku ustroje...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublicationWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublicationEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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HDAC Inhibitors: Innovative Strategies for Their Design and Applications
PublicationHistone deacetylases (HDACs) are a large family of epigenetic metalloenzymes that are involved in gene transcription and regulation, cell proliferation, differentiation, migration, and death, as well as angiogenesis. Particularly, disorders of the HDACs expression are linked to the development of many types of cancer and neurodegenerative diseases, making them interesting molecular targets for the design of new efficient drugs...
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Surrogate-Assisted Design of Checkerboard Metasurface for Broadband Radar Cross-Section Reduction
PublicationMetasurfaces have been extensively exploited in stealth applications to reduce radar cross section (RCS). They rely on the manipulation of backward scattering of electromagnetic (EM) waves into various oblique angles. However, arbitrary control of the scattering properties poses a significant challenge as a design task. Yet it is a principal requirement for making RCS reduction possible. This article introduces a surrogate-based...
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Measurements of fundamental properties of homogeneous tissue phantoms
PublicationWe present the optical measurement techniques used in human skin phantom studies. Their accuracy and the sources of errors in microscopic parameters’ estimation of the produced phantoms are described. We have produced optical phantoms for the purpose of simulating human skin tissue at the wavelength of 930 nm. Optical coherence tomography was used to measure the thickness and surface roughness and to detect the internal inhomogeneities....
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Finite element/mode-matching analysis of ferrite/dielectric line junctions of arbitrary cross-section
PublicationThis paper is focused on the analysis of line junctions obtained as a cascade of dielectric and ferrite guides of arbitrary cross-section. The main application of such structures is nonreciprocal devices such as isolators, circulators, or phase shifters. The efficient finite element/mode-matching approach is proposed to the analysis of such structures. In this approach, thefiniteelementmethod is applied todetermine propagation...