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Wyniki wyszukiwania dla: physical model
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Electron impact ionization and cationic fragmentation of the pyridazine molecules
PublikacjaElectron impact mass spectroscopy was used to investigate ionization and cationic fragmentation of the pyridazine (1,2 diazine), C4H4N2, molecules in the gas phase. The mass spectra were measured and the observed mass peaks assigned to the corresponding cations. The appearance energies of most of the cationic fragments were determined and the possible fragmentation processes are discussed. The total cross section for electron...
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Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
PublikacjaUsing computer simulations, the structural properties of solvation water of three model hydrophobic molecules, methane and two fullerenes (C60 and C80), were studied. Systems were simulated at temperatures in the range of 250−298 K. By analyzing both the local ordering of the molecules of water in the solvation layers and the structure of hydrogen bond network, it is shown that in the solvation layer of hydrophobic molecules, ordered...
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Cross section calculations for electron scattering from platinum chemotherapeutic compounds
PublikacjaCross section for electron impact ionization of carboplatin, C6H12N2O4Pt, and oxaliplatin, C8H14N2O4Pt, have been calculated within binary-encounter-Bethe model for energies from the ionization threshold up to 5000 eV. Cross section for elastic electron scattering from carboplatin and oxaliplatin molecules have also been derived using independent atom method (IAM) and additivity rule for collision energies ranging from 50 eV to...
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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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Resonances and Dissociative Electron Attachment in HNCO
PublikacjaIn a combined experimental and theoretical study, we probe the dissociative electron attachment in isocyanic acid HNCO. The experimental absolute cross section for the NCO− fragment shows a sharp onset and fine structures near the threshold. The autoionizing state responsible for the dissociative attachment is found in both the R-matrix calculation and using analytic continuation in the coupling constant. The involved A' resonance...
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Directed electromagnetic pulse dynamics: projecting operators method
PublikacjaIn this article, we consider a one-dimensional model of electromagnetic pulse propagation in isotropic media, takinginto account a nonlinearity of the third order. We introduce a method for Maxwell's equation transformation on thebasis of a complete set of projecting operators. The operators correspond to wave dispersion branches including thedirection of propagation. As the simplest result of applying the method, we derive a system...
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High-temperature Corrosion of ~ 30 Pct Porous FeCr Stainless Steels in Air: Long-Term Evaluation Up to Breakaway
PublikacjaIn this work, a long-term (up to 6000 hours) corrosion evaluation of three porous (~ 30 pct of initial porosity) ferritic iron-chromium alloys with different Cr contents (20, 22, and 27 wt pct of Cr) was carried out at 600 C, 700 C, 800 C, and 900 C in air. Mass gain measurements and SEM analyses revealed that at temperatures above 600 C, all alloys exhibit breakaway corrosion, whereas at 600 C, none of the alloys were heavily...
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Electron interactions with Bis(pentamethylcyclopentadienyl) titanium(IV) dichloride and difluoride
PublikacjaWe present a combined experimental and theoretical study of the interaction of electrons with Bis(pentamethylcyclopentadienyl)titanium(IV) dichloride (Cp∗2TiCl2) and difluoride (Cp∗2TiF2). We report the experimental measurements of partial cross sections for the dissociative electron attachment (DEA) and the electron ionization (EI) mass spectra of isolated molecules. Estimates of the absolute cross sections are done on the basis...
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Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublikacjaThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublikacjaEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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Photophysics of Untethered ZnTPP-Fullerene Complexes in Solution
PublikacjaThe spectroscopy and dynamic behavior of the self-assembled, Soret-excited zinc tetraphenylporphyrin (ZnTPP) plus fullerene (C60) model system in solution has been examined using steady state fluorescence quenching, nanosecond time-correlated single photon counting, picosecond fluorescence upconversion, and picosecond transient absorption methods. Evidence of ground state complexation is presented. Steady-state quenching of the...
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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublikacjaAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
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Mechanism of Osmolyte Stabilization–Destabilization of Proteins: Experimental Evidence
PublikacjaIn this work, we investigated the influence of stabilizing (N,N,N-trimethylglycine) and destabilizing (urea) osmolytes on the hydration spheres of biomacromolecules in folded forms (trpzip-1 peptide and hen egg white lysozyme─hewl) and unfolded protein models (glycine─GLY and N-methylglycine─NMG) by means of infrared spectroscopy. GLY and NMG were clearly limited as minimal models for unfolded proteins and should be treated with...
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Light-Modulated Sunscreen Mechanism in the Retina of the Human Eye
PublikacjaThe functioning of the human eye in the extreme range of light intensity requires a combination of the high sensitivity of photoreceptors with their photostability. Here, we identify a regulatory mechanism based on dynamic modulation of light absorption by xanthophylls in the retina, realized by reorientation of pigment molecules induced by trans–cis photoisomerization. We explore this photochemically switchable system using chromatographic...
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Highly Visible-Light-Photoactive Heterojunction Based on TiO2 Nanotubes Decorated by Pt Nanoparticles and Bi2S3 Quantum Dots
PublikacjaA heterojunction with excellent visible light response and stability based on titanium dioxide nanotubes (TiO2 NTs), bismuth sulfide quantum dots (Bi2S3 QDs), and platinum nanoparticles (Pt NPs) is proposed. Both Pt NPs (3.0 ± 0.2 nm) and Bi2S3 QDs (3.50 ± 0.20 nm) are well distributed on the (i) top parts, (ii) inner walls, and (iii) outer walls of the TiO2 NTs. Visible-light-induced photoreaction was initialized by excitation...
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Water-mediated influence of a crowded environment on internal vibrations of a protein molecule
PublikacjaThe influence of crowding on the protein inner dynamics is examined by putting a single protein molecule close to one or two neighboring protein molecules. The presence of additional molecules influences the amplitudes of protein fluctuations. Also, a weak dynamical coupling of collective velocities of surface atoms of proteins separated by a layer of water is detected. The possible mechanisms of these phenomena are described....
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublikacjaThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublikacjaNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublikacjaInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Modification of Titanium (IV) Dioxide with Small Silver Nanoparticles: Application in Photocatalysis
PublikacjaThe surface of commercial TiO2 compounds (P25 and ST01) has been modified with Ag nanoparticles induced by radiolysis. On P25, the Ag nanoclusters are very small (1−2 nm) and homogeneous in size while on ST01, two populations of nanoparticles are obtained, small nanoparticles (1−2 nm) and larger ones (mean diameter 7 to 12 nm depending on the silver loading). The photocatalytic properties of Ag-modified TiO2 have been studied for...
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Analysis of air mass back trajectories with present and historical volcanic activity and anthropogenic compounds to infer pollution sources in the South Shetland Islands (Antarctica)
PublikacjaThis work analyses atmospheric transport of natural and anthropogenic pollution to the South Shetland Islands (SSI), with particular reference to the period September 2015 – August 2017. Based on data from the Global Volcanism Program database and air mass back trajectories calculated using the HySPLIT model, it was found that it is possible that in the analysed period volcanic pollution was supplied via long-range transport from...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublikacjaMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublikacjaTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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Coupled nonlinear Schrödinger equations in optic fibers theory
PublikacjaIn this paper a detailed derivation and numerical solutions of CoupledNonlinear Schr¨odinger Equations for pulses of polarized electromagnetic wavesin cylindrical fibers has been reviewed. Our recent work has been compared withsome previous ones and the advantage of our new approach over other methods hasbeen assessed. The novelty of our approach lies is an attempt to proceed withoutloss of information within the frame of basic...
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Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation
PublikacjaIn this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility of methane in water when in contact with the gas phase and the solubility of methane in water when in contact with the hydrate has been determined. The solubility of methane in a gas–liquid system decreases as temperature...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublikacjaIn this work, we have synthesized 5-thiocyanato-2′-deoxyuridine (SCNdU) along with the C6-deuterated nucleobase 5-thiocyanatouracil (6-D-SCNU) and studied their reactions with radiation-produced electrons. ESR spectra in γ-irradiated nitrogen-saturated frozen homogeneous solutions (7.5 M LiCl in H2O or D2O) of these compounds show that electron-induced S–CN bond cleavage occurs to form a thiyl radical (dU-5-S˙ or 6-D-U-5-S˙) and...