Wyszukiwarka
Wyniki wyszukiwania dla: positron molecule scattering
-
Inverse Nonlinear Eigenvalue Problem Framework for the Synthesis of Coupled-Resonator Filters With Nonresonant Nodes and Arbitrary Frequency-Variant Reactive Couplings
PublikacjaA novel, general circuit-level description of coupledresonator microwave filters is introduced in this article. Unlike well-established coupling-matrix models based on frequency-invariant couplings or linear frequency-variant couplings (LFVCs), a model with arbitrary reactive frequencyvariant coupling (AFVC) networks is proposed. The engineered formulation is more general than prior-art ones—with the only restriction that the coupling...
-
Electronic structure and time-dependent description of rotational predissociation of LiH
PublikacjaThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
-
Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublikacjaWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
-
Production of singlet oxygen atoms by photodissociation of oxywater
PublikacjaQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
-
Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublikacjaThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
-
Energy conversion in systems-contained laser irradiated metallic nanoparticles - comparison of results from analytical solutions and numerical methods
PublikacjaThis work introduces the theoretical method of metallic nanoparticles’ (NPs’) heat and mass transfer where the particles are coated on a surface (base), together with considering the case wherein nanoparticles move freely in a pipe. In order to simulate the heat transfer, energy and radiative transfer equations are adjusted to the considered issue. NPs’ properties are determined following the nanofluidic theories, whereas absorption...
-
Dissociative photo-double-ionization of the isoxazole molecules
PublikacjaThe five-membered heterocyclic rings are incorporated into a wide variety of structures that play a vital role in many biochemical processes. In particular, the isoxazole molecule appears in many bioactive compounds due to its unique ring structure that consists of one oxygen atom and one nitrogen atom at adjacent positions. The unique atomic composition and bond arrangement of isoxazole imply its specific electronic properties...
-
The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublikacjaAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
-
Threshold photoelectron studies of isoxazole over the energy range 9.9-30 eV
PublikacjaThe threshold photoelectron spectrum of the isoxazole molecule, C3H3NO has been measured over the photon energy range 9.9-30 eV with the use of synchrotron radiation. In the 9.9-10.8 eV range, corresponding to photoionization from the highest occupied molecular orbital 3a"(π3), seven well resolved vibrational series have been observed and their modes are tentatively assigned. A strong adiabatic ionization, with an energy of 11.132...
-
Light-Induced Transformation of the Aromatic Heptaene Antifungal Antibiotic Candicidin D into Its All-Trans Isomer
PublikacjaIllumination of the aromatic heptaene macrolide antifungal antibiotic candicicin D with UV light results in an isomerization of the molecule. The product formed after irradiation of the candicidin complex with UV light (λ=365nm), namely, iso-candicidin D, was isolated and subjected to 2D NMR studies, consisting of DQF-COSY, ROESY, TOCSY, HSQC, and HMBC experiments. The obtained spectral data unambiguously evidenced that iso-candicidin...
-
Influence of sensor design and optical properties of tissue on the photoplethysmographic signal
PublikacjaPhotopletysmography and an associated technique called pulse oximetry are still explored due to the expectations that they give a lot of information about the state of the patient and, also, due to the fact that they are non invasive. Knowledge about the impact of various parameters on the measured signal leads to a faster and a more reliable way of analyzing measurement results and finding the dependencies between the involved...
-
A Novel Synthesis Technique for Microwave Bandpass Filters with Frequency-Dependent Couplings
PublikacjaThis paper presents a novel synthesis technique for microwave bandpass filters with frequency-dependent couplings. The proposed method is based on the systematic extraction of a dispersive coupling coefficient using an optimization technique based on the zeros and poles of scattering parameters representing two coupled resonators.The application of this method of synthesis is illustrated using two examples involving four and five-pole...
-
Fast implementation of FDTD-compatible green's function on multicore processor
PublikacjaIn this letter, numerically efficient implementation of the finite-difference time domain (FDTD)-compatible Green's function on a multicore processor is presented. Recently, closed-form expression of this discrete Green's function (DGF) was derived, which simplifies its application in the FDTD simulations of radiation and scattering problems. Unfortunately, the new DGF expression involves binomial coefficients, whose computations...
-
Porous Phantoms Mimicking Tissues—Investigation of Optical Parameters Stability Over Time
PublikacjaOptical phantoms are used to validate optical measurement methods. The stability of their optical parameters over time allows them to be used and stored over long-term periods, while maintaining their optical parameters. The aim of the presented research was to investigate the stability of fabricated porous phantoms, which can be used as a lung phantom in optical system. Measurements were performed in multiple series with an interval...
-
Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublikacjaChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
-
Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublikacjaSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
-
Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublikacjaChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
-
Investigation of photothermolysis therapy of human skin diseases using optical phantoms
PublikacjaDermatological diseases, such as neurofibroma (Recklinghausen disease) or hemangiomas can be efficiently treated using photothermolysis from laser irradiation. We have utilized a developed 975 nm fiber diode laser as a low-cost alternative over common Nd:YAG lasers. This paper describes the investigations of interaction of 975 nm diode laser radiation-pulses with optical skin phantoms which were designed and manufactured in our...
-
Excited states of isoxazole molecules studied by electron energy-loss spectroscopy
PublikacjaElectron energy-loss spectra were measured in isoxazole in the excitation energy range 3.5−10 eV to investigate the valence excited states. Spectra recorded at different scattering conditions enabled the identification of the singlet and triplet states and the determination of their vertical excitation energies. The two lowest energy triplet bands, ππ* 13A' and ππ* 23A' at 4.20 and 5.30 eV, respectively show vibrational progressions....
-
Analysis of the structure of the atomized fuel spray with marine diesel engine injector in the early stage of injection
PublikacjaThis paper presents the results of the experimental research of the atomized fuel spray with the marine diesel engine injector in the constant volume chamber. The specificity of the phenomena occurring in the marine engine cylinder was the reason to use the optical visualisation method in the studies – the Mie scattering technique. This work presents an analysis of the influence of different geometry of outlet orifice and opening...
-
Four-Port Circulator Using Reduced Ground Plane Ferrite Coupled Line Junction
PublikacjaIn this paper the investigations of four-port circula-tor using longitudinally magnetized ferrite coupled line section are presented. The device is designed by cascading ferrite section with magic-T junction ensuring its even and odd mode excitation. The scattering parameters of ferrite coupled line junction are calculated using own software and verified with the use of commercial software. The even and odd excitation of ferrite...
-
Micellar Route of the Synthesis of Alkyl Xylosides: An Unexpected Effect of Amphiphilic Imidazolium Ionic Liquids
PublikacjaThis manuscript presents results from the investigation on the synthesis of alkyl xylosides by the novel, very efficient and promising protocol of the Fischer synthesis from unprotected xylose and aliphatic alcohol. The use of 1-alkyl-3-methylimidazolium hydrogen sulfate ionic liquids as the catalysts with dual functionality (surfactant + acid catalyst) and micellar reaction system are the main novelty of described method. It has...
-
Voltammetric and biological studies of folate-targeted non-lamellar lipid mesophases
PublikacjaFolate-targeted lipid nanostructures are promising strategies for the development of biocompatible drug delivery systems. The objective of this study was to evaluate the efficacy of drug delivery to cancer cells by folate-targeted lipid mesophases, cubosomes (CUB) and hexosomes (HEX), loaded with doxorubicin (DOX). Three cancer-derived cell lines (KB, HeLa, T98G) exhibiting different expressional levels of folate receptor protein...
-
Collagen and hyaluronic acid hydrogel in water-in-oil microemulsion delivery systems
PublikacjaThe efficacy of microemul-sion in dermal and transdermal delivery of active ingredients. Here, we assessed the water-in-oilmicroemulsion capacity to incorporate two natural polymers, i.e. collagen and hyaluronic acid withlow and high molecular weight. Systems were extensively characterized in terms of conductivity, phaseinversion studies, droplet diameter, polydispersity index and rheological properties. The results of thisresearch...
-
Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured...
-
Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer
PublikacjaWe study the dynamics of multiple coupled states under the influence of an arbitrary time-dependent external field to investigate the femtosecond laser-driven excitation and the spin-orbit mediated dissociation in the NaRb dimer. In this process, the dimer is excited from the ground triplet state 1^3Sigma+ to the 1^3Pi state using the femtosecond laser impulse and the spin-orbit coupling between the 1^3Pi and 2^1Sigma+ states results...
-
Complexation of amino acids derivatives in water by calix[4]arene phosphonic acids
PublikacjaSeries of the calix[4]arene phosphonic acids with various substituents at the lower rim was synthesized. Complexing properties of these receptors towards methyl esters of six amino acids strongly depended on the calix[4]arene conformation flexibility. The complex formation processes were monitored using 1H NMR spectroscopy (deuterated phosphate buffer at pD 7.3, 22 oC) and association constant values were evaluated. Inherently...
-
Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Also, the photoabsorption cross sections...
-
Synthesis of disubstituted 1,3,4,9-tetrahydropyrano-[3,4-b]indole-1-acetic acids derivatives
Publikacja1,3,4,9-tetrahydropyrano[3,4-b ]indole-1-acetic acid derivatives are of interest for pharmaceutical research as a core structure for synthesis of biological active substance - Etodolac (selective Cyclooxygenase-2 inhibitor, which belongs to the Non-steroidal Anti-inflammatory Drug, NSAID, that shows a clin-ically effective analgesic and anti-inflammatory activity). Here the way of synthesis of two 1,3,4,9-tetrahydropyrano[3,4-b...
-
Aggregation of nonionic surfactants in imidazolium ionic liquids
PublikacjaMicellar aggregation of surfactants in aqueous solutions has been described in terms of the balance between dispersive interactions of the hydrocarbon part of the amphiphilic molecule, and the hydration and electrostatic repulsive effects of hydrophilic head group. Changing the interactions by replacing water with another polar solvent, such as amides or glycols, has been studied to a smaller extent (Singh, Saleem et al. 1980;...
-
Benzene-induced hydro(solvo)thermal synthesis of Cu2+ and Zn2+ coordination polymers based on 1,3-benzenedicarboxylate
PublikacjaHydro(solvo)thermal reactions of Cu(NO3)2·2.5H2O or Zn(NO3)2·6H2O with 1,3-H2bdc provided two structurally different coordination polymers; a 2D network “metallacalixarene” based on the paddlewheel-type cluster with the formula [Cu(1,3-bdc)·H2O]·H2O (1) and a 3D framework [Zn(1,3-bdc)] (2), respectively. The use of a base was unnecessary in this synthesis; however, the presence of benzene played a crucial role in the crystallization...
-
AFM investigation of electrode fabricated by 3D printing
Dane Badawcze3D printing, also known as additive manufacturing, has enjoyed great interest in recent years due to the versatility of this method of producing various shapes and details. Due to the possibility of precise control of the shape and composition of the printed elements, the discussed technique can be widely used in electrochemistry, including electrochemical...
-
Automated Reduced Model Order Selection
PublikacjaThis letter proposes to automate generation of reduced-order models used for accelerated -parameter computation by applying a posteriori model error estimators. So far,a posteriori error estimators were used in Reduced Basis Method (RBM) and Proper Orthogonal Decomposition (POD) to select frequency points at which basis vectors are generated. This letter shows how a posteriori error estimators can be applied to automatically select...
-
Analysis of the macrostructure of the fuel spray atomized with marine engine injector
PublikacjaOne of the main problem influencing the combustion process in the cylinder of the marine engine is an fuel spray phenomena. The parameters describing the shape of the fuel spray are named macro parameters. This article presents the research results of the macrostructure parameters of the fuel spray atomized with the marine engine injector. The research were carried out by optical visualization measurement method of Mie scattering....
-
The role of low-energy electrons in the charging process of LISA test masses
PublikacjaThe estimate of the total electron yield is fundamental for our understanding of the test-mass charging associated with cosmic rays in the Laser Interferometer Space Antenna (LISA) Pathfinder mission and in the forthcoming gravitational wave observatory LISA. To unveil the role of low energy electrons in this process owing to galactic and solar energetic particle events, in this work we study the interaction of keV and sub-keV...
-
Cross-sectional imaging of materials structure using PS-OCT
PublikacjaOptical low-coherence tomography is a measurement technique for non-contact and non-destructive investigation of materials inner structure. Nowadays, this method is highly applied in medical treatment especially in dermatology and ophthalmology. During our research we have developed an optical low-coherence tomography system with polarization state analysis for structure examination of a broad range of technical materials. In this...
-
Fluctuation-Enhanced Sensing for Biological Agent Detection and Identification
PublikacjaPrzedstawiono wcześniejsze wyniki badań dotyczące trzech różnych sposobów wykrywania obecności substancji biologicznych za pomocą zjawisk fluktuacyjnych: 1) wirusów wnikających do komórek, 2) zapachów emitowanych przez mikroby, 3) rozkładu widma i wartości chwilowych szumów podczas rozpraszania światła używanego do wykrywania zarodników na podstawie wyznaczenia współczynnika dyfuzji opisująceo ich ruch.We survey and show our earlier...
-
Implementation of FDTD-Compatible Green's Function on Graphics Processing Unit
PublikacjaIn this letter, implementation of the finite-difference time domain (FDTD)-compatible Green's function on a graphics processing unit (GPU) is presented. Recently, closed-form expression for this discrete Green's function (DGF) was derived, which facilitates its applications in the FDTD simulations of radiation and scattering problems. Unfortunately, implementation of the new DGF formula in software requires a multiple precision...
-
Use of optical skin phantoms for preclinical evaluation of laser efficiency for skin lesion therapy
PublikacjaSkin lesions are commonly treated using laser heating. However, the introduction of new devices into clinical practice requires evaluation of their performance. This study presents the application of optical phantoms for assessment of a newly developed 975-nm pulsed diode laser system for dermatological purposes. Such phantoms closely mimic the absorption and scattering of real human skin (although not precisely in relation to...
-
SYSTEM IDENTYFIKACJI SZUMÓW RTS TRANSOPTORÓW CNY17
PublikacjaW artykule opisano zaprojektowany i wykonany system do identyfikacji szumów wybuchowych (RTS – Random Telegraph Signal) występujących w transoptorach typu CNY17. Z metod umożliwiających ocenę parametrów szumów wybuchowych wybrano do realizacji metodę Wzorów Obrazów Szumów – WOS (ang. Noise Scattering Patterns – NSP), która w sposób bardzo prosty pozwala na rozpoznawanie szumów o rozkładach wartości chwilowych gaussowskich i niegaussowskich....
-
Recent Developments in Data-Assisted Modeling of Flexible Proteins
PublikacjaMany proteins can fold into well-defined conformations. However, intrinsically-disordered proteins (IDPs) do not possess a defined structure. Moreover, folded multi-domain proteins often digress into alternative conformations. Collectively, the conformational dynamics enables these proteins to fulfill specific functions. Thus, most experimental observables are averaged over the conformations that constitute an ensemble. In this...
-
Chemical and biological stability of polyene macrolides
PublikacjaThe polyene macrolide antibiotics have been used in an-tifungal therapy since first o f them were discovered in 1950's. Up to now, four polyene macrolides are being used in medical practice, namely amphotericin B, nystatin, candi-cidin and pimaricin.The antifungal activity and mode of ac-tion of polyene macrolides is determined by their structure, chemical and physical properties.The main fragment of polyene...
-
Synthesis and polymerisation techniques of molecularly imprinted polymers
PublikacjaMolecularly Imprinted Polymers (MIPs) are materials that has been processed using the molecular imprinting technique which permit to obtain well-defined three-dimensional cavities, with affinity to a template molecule, in the polymer matrix. Technology involves three strategies, i.e., covalent, non-covalent and semi-covalent approach, but the most popular is non-covalent approach. The most important components for the synthesis...
-
Dopants and gas modifiers in ion mobility spectrometry
PublikacjaThe ion mobility techniques, including the most commonly used drift-tube ion mobility spectrometry (IMS) and differential mobility spectrometry (DMS), are used successfully for the detection of a wide range of organic compounds in the gas phase. In order to improve detection quality, admixtures are added to gas streams flowing through the detector. Dopants mostly prevent the ionization of interfering chemicals however, better detection...
-
The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: III. Selection of X@C60 Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Trapped Neutral Atom Quantum Computing Devices
PublikacjaThe selection of guest atoms X of X@C60 MBBs for TBN of trapped neutral atom quantum computing devices is reported. Assuming the all-optical quantum computing as a final target stage, the two criteria are most important: the charge q accumulated on the C60 host must be as low as possible, and the atom X must have one or more available excited states within the band falling into the low energy window of neutral C60 molecule electronic...
-
The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
-
Peptide dendrimers as antifungal agents and carriers for potential antifungal agent—N3‐(4‐methoxyfumaroyl)‐(S)‐2,3‐ diaminopropanoic acid—synthesis and antimicrobial activity
PublikacjaA series of peptide dendrimers and their conjugates with antimicrobial agent FMDP (N3‐(4‐methoxyfumaroyl)‐(S)‐2,3‐diamino‐propanoic acid) were synthesized. The obtained compounds were tested for the antibacterial and antifungal activity. All novel dendrimers displayed much better activity against the tested strains than FMDP itself. Moreover, their conjugates with FMDP also exhibited antimicrobial activity. The most promising molecules...
-
Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublikacjaWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
-
Dissociative multi-photon ionization of isolated uracil and uracil-adenine complexes
PublikacjaRecent multi-photon ionization (MPI) experiments on uracil revealed a fragment ion at m/z 84 that was proposed as a potential marker for ring opening in the electronically excited neutral molecule. The present MPI measurements on deuterated uracil identify the fragment as C3H4N2O+ (uracil+ less CO), a plausible dissociative ionization product from the theoretically predicted open-ring isomer. Equivalent measurements on thymine...
-
Surprising Radiolytic Stability of 8‑Thiomethyladenine in an Aqueous Solution
Publikacja8-Thiomethyladenine (ASCH3), a potentially radiosensitizing modified nucleobase, has been synthesized in a reaction between 8-thioadenine and methyl iodide. Despite favorable dissociative electron attachment (DEA) characteristics, the radiolysis of an aqueous solution of ASCH3 with a dose of X-ray amounting to as much as 300 Gy leads to no effects. Nevertheless, crossed electron-molecule beam experiments in the gas phase on ASCH3...