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Wyniki wyszukiwania dla: MOLECULAR PHYSICS, ORGANIC ELECTRONICS, PHOTOVOLTAIC
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Total cross sections for electron scattering with some C3 hydrocarbons
PublikacjaPrzedstawiono absolutne całkowite przekroje czynne na rozpraszanie elektronów dla dwóch izomerów C3H4 oraz C3H8 w zakresie energii 0.5-37- eV. Przedyskutowano efekt izomeryczny oraz wpływ krotności wiązania C-C.
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Electron scattering on C3H6 isomers
PublikacjaZmierzono całkowity przekrój czynny na rozproszenie elektronów na dwóch izomerach strukturalnych węglowodoru C3H6 dla energii 0.5-370 eV. Wykorzystano spektometr pracujący w oparciu o liniową metodę transmisyjną. Zaobserwowano wyraźny efekt izomeryczny. Uzyskane wyniki porównano z wcześniejszymi danymi eksperymentalnymi oraz obliczeniami.
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Electron-hexafluoropropene (C3F6) scattering at intermediate energies
PublikacjaPrzedstawiono wyniki pomiarów całkowitego absolutnego przekroju czynnego dla drobiny C3F6, w zakresie energii 30-370 eV. Pomiary były przeprowadzone na aparaturze pracującej w oparciu o liniową metodę transmisyjną. Przedyskutowano cechy energetycznego widma przekroju czynnego dla drobin perfluorowanych.
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Isomer effects on the total cross section for electron scattering from C4F6molecules.
PublikacjaZmierzono całkowity przekrój czynny (TCS) na rozpraszanie elektronów na drobinach 1,3-C4F6. Pomiary przeprowadzono w zakresie energii elektronu od 0,6do 370 eV. Wyniki porównano z TCS otrzymanym poprzednio dla 2-C4F6. Stwierdzono wpływ różnic strukturalnych na otrzymane energetyczne zależności TCS (tzw. efekt izomeryczny).
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Electron scattering from C4H6 and C4F6 molecules.
PublikacjaZmierzono całkowity przekrój czynny (TCS) na zderzenie elektronów z izomerami C4H6 i z drobiną C4F6. Pomiary przeprowadzono w oparciu o liniową metodę transmisyjną. Dla izomerów C4H6 stwierdzono różnice w kształcie i wielkości TCS w obszarze niskich energii. Wskazano na efekt fluoryzacji.
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Rotational excitation of N2 by positron impact in the adiabatic rotational approximation
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Semiempirical models for low energy positron scattering by Ar, Kr and Xe
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Electron collision with sulfuryl chloride (SO2Cl2) molecule
PublikacjaStosując liniową metodę transmisyjną zmierzono całkowite przekroje czynne (TCS) na zderzenie elektronów z drobinami SO2Cl2 w zakresie energii 0.5-150 eV. Stwierdzono obecność głębokiego minimum przy ok. 1.8 eV i szerokiego maksimum w pobliżu 9.5 eV. Przeprowadzono porównanie z dostępnymi wynikami dla innych związków zawierających grupę sulfonową.
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Differential cross sections for electron impact vibrational excitation of molecular oxygen in the angular range 15° - 180°.
PublikacjaZmierzono absolutne różniczkowe przekroje czynne na wzbudzenie drobin tlenu do poziomów oscylacyjnych v=1-4 stanu podstawowego X3 suma g. Pomiary wykonano dla energii elektronów równej 10eV w zakresie kątów rozproszenia od 15° do 180°.
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Electron collision with B(CD3)3 molecules
PublikacjaArtykuł prezentuje całkowite przekroje czynne na rozpraszanie elektronów na drobinach B(CD3)3 zmierzone dla niskich i średnich energii zderzenia. Wyniki porównano z elastycznymi i jonizacyjnymi przekrojami czynnymi obliczonymi dla drobiny B(CD3)3 dla średnich energii zderzenia. Porównano i przedyskutowano przekroje czynne dla drobin zawierających bor.
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Low energy inelastic electron scattering from carbon monoxide: II. Excitation of the b3Σ+, j3Σ+, B1Σ+, C1Σ+ and E1Π Rydberg electronic states
PublikacjaIn this second part of a two part paper (first part: Zawadzki et al (2020 J. Phys. B: At. Mol. Opt. Phys. 53 165201)) we present differential scattering cross sections for excitation of several Rydberg electronic states of carbon monoxide by electron impact. The first part concerned the low-lying valence states of CO. In the present study cross sections are obtained experimentally using low-energy electron energy-loss spectroscopy...
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Superexcited states in the vacuum-ultraviolet photofragmentation of isoxazole molecules
PublikacjaThe photofragmentation of isoxazole molecules producing excited atomic and molecular fragments has been investigated over the energy range 16-50 eV, using photon-induced fluorescence spectroscopy. The following fragments have been identified by their fluorescence: the excited hydrogen atoms H(n), n = 3-7 and the diatomic CH(A2Δ, B2Σ−), CN(B2Σ+) and C2(d3Πg) fragments. The diatomic fragments are vibrationally and highly rotationally...
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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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Low energy elastic scattering of electrons from hexafluoropropene (C3F6)
PublikacjaWe present cross sections from a joint experimental and theoretical study on elastic electron scattering from hexafluoropropene (C3F6) in the gas phase. The experimental results, using low energy electron spectroscopy, were obtained at incident electron energies of 0.5, 1, 1.5, 2, 3, 4, 5, 6, 10, 12, 15 and 20 eV, for scattering angles ranging from 10°to 130°. The theoretical method used in the computation of the integral, momentum...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublikacjaWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...
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Low-energy positron collisions with water: elastic and rotationally inelastic scattering
PublikacjaDifferential, integral and momentum transfer cross sections for the vibrationally elastic and rotationally inelastic scattering of positrons from water at low collision energy (E ≤ 10 eV) are reported. Several models within the R-matrix method are used to compute the body-fixed T-matrices, while the scattering calculations are performed within the fixed-nuclei approximation corrected with the standard Born-closure formula. These...
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Positron collisions with molecular hydrogen: cross sections and annihilation parameters calculated using theR-matrix with pseudo-states method
PublikacjaThe molecular R-matrix with pseudo-states (MRMPS) method is employed to study positron collisions with H2. The calculations employ pseudo-continuum orbital sets containing up to h (l = 5) functions. Use of these high l functions is found to give converged eigenphase sums. Below the positronium formation threshold, the calculated cross sections agree with other high-accuracy theories and generally with the measurements. Calculation...
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublikacjaOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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The influence of reactions conditions on aggregation of dyes used in biochemistry
PublikacjaSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublikacjaIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublikacjaIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Modeling lignin extraction with ionic liquids using machine learning approach
PublikacjaLignin, next to cellulose, is the second most common natural biopolymer on Earth, containing a third of the organic carbon in the biosphere. For many years, lignin was perceived as waste when obtaining cellulose and hemicellulose and used as a biofuel for the production of bioenergy. However, recently, lignin has been considered a renewable raw material for the production of chemicals and materials to replace petrochemical resources....
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Understanding the early-stage release of volatile organic compounds from rapeseed oil during deep-frying of tubers by targeted and omics-inspired approaches using PTR-MS and gas chromatography
PublikacjaDuring deep-frying, a plethora of volatile products is emitted with the fumes. These compounds could act as oil quality indicators and change the indoor air composition leading to health risks for occupants. The presented experiments focus on deep-frying of different tubers in rapeseed oil at different frying temperatures. Here, two scenarios for real-time monitoring of volatile organic compounds (VOCs) using proton transfer reaction...
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Synthesis of green benzamide-decorated UiO-66-NH2 for biomedical applications
PublikacjaMetal-organic frameworks (MOFs) biocompatible systems can host enzymes/bacteria/viruses. Herein we synthesized a series of fatty acid amide hydrolase (FAAH)-decorated UiO-66-NH2 based on Citrus tangerine leaf extract for drug delivery and biosensor applications. Five chemically manipulated FAAH-like benzamides were localized on the UiO-66-NH2 surface with physical interactions. Comprehensive cellular and molecular analyses were...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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The dispersive micro-solid phase extraction method for MS-based lipidomics of human breast milk*
PublikacjaA simple and rapid microextraction method ensuring high lipidome coverage was developed for liquid chromatography mass spectrometry (LC-MS)-based lipidomics of human breast milk. The dispersive microsolid phase extraction (D-µ-SPE) technique, coupled with the design of experiment (DoE) method, enabled the study of the influence of several conditions (desorption solvent, stationary phase ratio, and sorption and desorption time)...
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Seasonal variability and morphological structure of bacteria in the Admiralty Bay (King George Island, Antarctic).
PublikacjaIntroduction: The aim of investigations was to state whether melting glaciers cause mass mortality of the sea stenohalyne organisms, what in consequence can lead to an increase of accumulation and growth of psychrophilic bacteria. It may be also that fresh melting water is unfavourable to the sea bacteria and front glacier's regions are not the areas of their intensive development. Methods: Field investigations were done in Admiralty...
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Assessment of ecotoxicity and total volatile organic compound (TVOC) emissions from food and children's toy products
PublikacjaThe development of new methods for identifying a broad spectrum of analytes, as well as highly selective tools to provide the most accurate information regarding the processes and relationships in the world, has been an area of interest for researchers for many years. The information obtained with these tools provides valuable data to complement existing knowledge but, above all, to identify and determine previously unknown hazards. Recently,...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublikacjaSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Quenching effects in organic electroluminescence
PublikacjaWe examine various electronic processes that underlie the quenching of the emission from highly efficient phosphorescent and electrophosphorescent organic solid-state molecular systems. As an example, we study the luminescent efficiencies from the phosphorescent iridium (III) complex, fac tris (2-phenylpyridine) iridium [(Ir (ppy)3] doped into a diamine derivative doped polycarbonate hole-transporting matrix and in the form...
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Nanoparticles preparation using microemulsion systems
PublikacjaMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...
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Szkolenie z regulaminu studiów oraz praw i obowiązków studenta/Training on study regulations, student’s rights and obligations 2024/2025
Kursy OnlineWitajcie na kursie Szkolenie z regulaminu studiów oraz praw i obowiązków studenta W celu zapisania się na kurs należy użyć hasła dla odpowiedniego wydziału: wydział Architektury: ARCH wydział Chemiczny: CHEM wydział Elektroniki Telekomunikacji i Informatyki: ETI wydział Elektrotechniki i Automatyki: EiA wydział Fizyki Technicznej i Matematyki Stosowanej: FTiMS wydział Inżynierii Lądowej i Środowiska: ILiŚ wydział Inżynierii...
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Green adsorbents and solvents in food analysis
PublikacjaGreen analytical chemistry aims to minimize the negative impact of analytical procedures on the environment and human health. This can be achieved through the use of non-toxic and environmentally friendly reagents. Classical green solvents include water, ethanol, acetone, and supercritical fluids. Water has been used for the extraction of water-soluble compounds (sugars, amino acids). Ethanol and acetone have been used for the...
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Zespół Fizyki Materii Molekularnej
Zespoły BadawczeGłówną tematyką badań Zespołu Fizyki Materii Molekularnej jest wyjaśnianie struktury i własności fizycznych układów molekularnych oraz hybrydowych (materiał organiczny / materiał nieorganiczny)
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Tuning Ferulic Acid Solubility in Choline-Chloride- and Betaine-Based Deep Eutectic Solvents: Experimental Determination and Machine Learning Modeling
PublikacjaDeep eutectic solvents (DES) represent a promising class of green solvents, offering particular utility in the extraction and development of new formulations of natural compounds such as ferulic acid (FA). The experimental phase of the study undertook a systematic investigation of the solubility of FA in DES, comprising choline chloride or betaine as hydrogen bond acceptors and six different polyols as hydrogen bond donors....