Wyniki wyszukiwania dla: POSITRON–MOLECULE SCATTERING
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Scattering of electrons from 1-butene, H2C=CHCH2CH3, and 2-methylpropene,H2C=C(CH3)2, molecules
PublikacjaZmierzono, wykorzystując liniową technikę transmisyjną, całkowite absolutne przekroje czynne (TCS) na rozpraszanie elektronów na cząsteczce 1-butenu (H2C=CHCH2CH3) oraz 2-metylpropene (H2C=C(CH3)2) w zakresie energii padających elektronów, od 1 do 400 eV oraz od 1 do 350 eV. Kształt przekroju czynnego dla obu badanych izomerów butenu jest podobny. Dwie struktury w uzyskanych krzywych TCS, są wyraźnie widoczne: mały pik w okolicy...
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Hybrid finite-difference/mode-matching method for analysis of scattering from arbitrary configuration of rotationally-symmetrical posts
PublikacjaW artykule przedstawiona została metoda hybrydowa pozwalająca na analizę zjawiska rozpraszania od dowolnej konfiguracji obiektów o osiowej symetrii. Proponowana metoda oparta jest na reprezentacji obiektu lub dowolnej konfiguracji obiektów poprzez zastępczy obiekt kulisty ze znanymi warunkami brzegowymi. W analizie pojedynczego obiektu wykorzystana została metoda hybrydowa stanowiąca połączenie metody różnic skończonych z metodą...
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Analysis of radiation and scattering problems with the use of hybrid techniques based on the discrete Green's function formulation of the FDTD method
PublikacjaIn this contribution, simulation scenarios are presented which take advantage of the hybrid techniques based on the discrete Green's function formulation of the finite-difference time-domain (DGF-FDTD) method. DGF-FDTD solutions are compatible with the finite-difference grid and can be applied for perfect hybridization of the FDTD method. The following techniques are considered: (i) DGF-FDTD for antenna simulations, (ii) DGF-based...
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Determination of Nine Intense Sweeteners in Foodstuffs by High-Performance Liquid Chromatography and Evaporative Light-Scattering Detection: Interlaboratory Study
PublikacjaW pracy przedstawiono wyniki badań międzylaboratoryjnych, opracowanej wcześniej metody jednoczesnego oznaczania dziewięciu słodzików o wysokiej mocy w produktach żywnościowych. W badaniach wzięło udział siedem laboratoriów (Belgia, Niemcy, Portugalia). W rezultacie dowiedziono, iż opracowana metoda umożliwia uzyskanie dokładnych, powtarzalnych i odtwarzalnych wyników analiz dla wszystkich badanych słodzików i typów żywności.
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Vibrational inelastic electron-H2 scattering revisited: numerically converged coupled channels space frame calculations with model interaction
PublikacjaZderzeniowe wzbudzenie niższych oscylacyjnych poziomów molekuły H2 (^1Σ^+,g) przez elektrony o niskiej energii. Obliczenia wykonano przy użyciu empirycznego modelowego potencjału oraz przez rozwiązanie równania rozpraszania dwukanałowego w układzie współrzędnych, związanych z molekułą.
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TH-D-BRB-06: Assessment of Proton Beam In-Vivo Dose Verification by Directly Comparing Doses Measured in Tissue-Equivalent Polymer Gels to Proton-Activated Positron-Emission Distributions in the Gels Post Irradiation
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Local structural and chemical ordering of nanosized Pt(3±δ)Co probed by multiple-scattering x-ray absorption spectroscopy
PublikacjaThis work reports a detailed investigation of the local structure and chemical disorder of a Pt(3±δ)Co thin film and Pt(3±δ)Co nanoparticles. We have used a combination of techniques including x-ray absorption spectroscopy (XAS), x-ray diffraction (XRD), and high-resolution transmission electron microscopy (TEM). The important effect of chemical ordering on pair and three-atom configurations has been studied using computer simulations...
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Rafał Lech dr hab. inż.
OsobyIEEE Senior Member #92122578 Rafał Lech urodził się w Elblągu w 1977 roku. W roku 2001 otrzymał tytuł magistra inżyniera, w roku 2007 stopień doktora nauk technicznych (z wyróżnieniem) a w roku 2018 stopień doktora habilitowanego nauk technicznych w dyscyplinie elektronika w Politechnice Gdańskiej. Obecnie pracuje w Katedrze Inżynierii Mikrofalowej i Antenowej na Wydziale Elektroniki, Telekomunikacji i Informatyki w Politechnike...
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Toward Mechanosynthesis of diamondoid structures: III. Quantum-chemical study of silylene molecule and silicon atom transfer mechanism from caped SWCNT tip to the reaction center on a hydrogenated Si(111) surface
PublikacjaOpublikowana wcześniej (Modelling Simul. Mater. Sci. Eng., Vol. 7, 1999, pp. 43-58) strategia mechanosyntezy struktur krzemu na uwodornionej płaszczyźnie Si(111) została poszerzona poprzez uwzględnienie ostrza w postaci zamkniętej SWCNT jako urządzenia kontrolującego położenie cząsteczki sililenu oraz atomu krzemu.
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In the search for experimental and quantumchemical evidence for zwitterionic nature of (2 E )-3-[4-(dimethylamino)phenyl]-2-nitroprop-2-enenitrile – An extreme example of donor–π–acceptor push–pull molecule
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Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information
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Electromagnetic wave scattering in structures containing cylindrical object.**2005, 177 s. 119 rys. 8 tab. bibliogr. 239 poz.
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Janusz Smulko prof. dr hab. inż.
OsobyUrodził się 25 kwietnia 1964 r. w Kolnie. Ukończył w 1989 r. z wyróżnieniem Wydział Elektroniki Politechniki Gdańskiej, specjalność aparatura pomiarowa. Zajął II miejsce w konkursie Czerwonej Róży na najlepszego studenta Wybrzeża w 1989 r. Od początku kariery związany z Politechniką Gdańską: asystent (1989–1996), adiunkt (1996–2012), profesor nadzwyczajny PG (od 2012). Odbył staże naukowe w Texas A&M University (2003, NATO...
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Spectral analysis of mechanical and respiratory influences on width of subarachnoid space assessed with non-invasive method of near-infrared transillumination/back scattering sounding
PublikacjaW pracy przedstawiono zastosowanie analizy widmowej do badania zmian szerokości przestrzeni podpajęczynówkowej spowodowanych ruchami głowy i wysilonym oddechem w nieinwazyjnej metodzie transiluminacji w bliskiej podczerwieni.
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Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
PublikacjaZbadano 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
PublikacjaZbadano 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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Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets
Dane BadawczeThis dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10...
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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
PublikacjaW 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
PublikacjaZaproponowano 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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Raman spectra of CPMH and CPMD
Dane BadawczeThese data contains Raman spectra of CPMH and CPMD. Raman scattering was measured with a RenishawmicroRaman spectrometer (785 nm). Sample abbreviations (CPMH, CPMD) are in agreement with the markings used in the linked publication.
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Raman spectroscopy analysis of synthesized sol-gel silica coatings
Dane BadawczeThese data contains Raman spectra of silica coatings synthesized using sol-gel method A and B, which were described with publication associated with this dataset. Raman scattering was measured with a Renishaw microRaman spectrometer (830 nm).
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Adolfo Poma
OsobyDr. Adolfo Poma (see my biosketch) is the group leader of the Multiscale Modelling of Complex Systems divison. In 2008, he got a MSc. degree in computational physics from the State University of Campinas (Brazil). Then he moved to Germany and under the supervision of Prof. Kurt Kremer (head of the polymer theory group, Max Planck Institute for Polymer Research) and Prof. Luigi Delle Site (Frei University of Berlin) got a PhD degree...
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The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Wpływ parametrów strugi paliwa wtryskiwanego do cylindra silnika okrętowego na początkową fazę rozpylania
PublikacjaPrzedmiotem 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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Near-Infrared III Nanophosphorswith Cr3+Ni2+ Energy Transfer for Bioimaging
Dane BadawczeIn the biomedical field, the use of fluorescence imaging in the second near-infrared (NIR-II) region is growing rapidly because it imparts the advantages of reduced autofluorescence and low photon scattering. The advantage of reduced scattering is that it increases penetration depth in vivo and improves imaging clarity. Herein, this work uses mesoporous...
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Interfacial water controls the process of adsorption of hyperactive antifreeze proteins onto the ice surface
PublikacjaA 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
PublikacjaWe 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
PublikacjaThe 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
PublikacjaThe 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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Supramolecular junctions of the PDA tetramers
Dane BadawczeIn this dataset, a set of polydopamine (PDA) supramolecular junctions with linear and cyclic tetramers in different oxidation states (indolequinone , IQ or dihydroxyindole, DHI) in the scattering region are investigated. Electronic structure of the supramolecular junction with cyclic and linear PDA tetramers, including Electron density maps for the...
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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
PublikacjaBODIPY 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
PublikacjaStudying 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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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublikacjaIn 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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Diphosphination of CO2 and CS2 mediated by frustrated Lewis pairs - catalytic route to phosphanyl derivatives of formic and dithioformic acid
PublikacjaThe 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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Kriging Models for Microwave Filters
PublikacjaSurrogate 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
PublikacjaThe 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
PublikacjaMost 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)
PublikacjaIn 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
PublikacjaA 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
PublikacjaWe 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
Publikacja— 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
PublikacjaInvisibility 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
Publikacja. 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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Interactions of PDA tetramers with the Au surfaces
Dane BadawczeThis dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either...
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Numerical modeling of sound intensity distributions around acoustic transducer
PublikacjaThe 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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The rovibrational energy levels of the diatomic silver anion and neutral silver dimer
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublikacjaAb 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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Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?
PublikacjaThe 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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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublikacjaIn 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....