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Wyniki wyszukiwania dla: additivity
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Electron-scattering total cross sections for complex molecules: group additivity rule
PublikacjaZaprezentowano całkowite przekroje czynne na rozpraszanie elektronów na dwóch rodzinach drobin: pierwszej - zawierającej azot jako atom centralny [N(CH3)3, NH2CH3, NH3]oraz drugiej - rodzinę eterów cyklicznych [c-(CH2)nO, gdzie n=2-5]. Zostało pokazane, że TCS dla niektórych drobin wieloatomowych można wyznaczyć na podstawie wyników TCS dla drobin o prostszej budowie lub ich fragmentów.
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TOTAL CROSS SECTIONS FOR ELECTRON SCATTERING FROM SELECTED HYDROCARBONS: THE SUBSTITUTIONAL AND ADDITIVITY EFFECTS
PublikacjaTotal cross sections (TCS) for electron scattering from selected alkyne molecules, ethylene and its derivatives are compared. All cross sections have been measured in a wide energy range, from about 1 eV up to 370 eV, with the same electrostatic electron spectrometer. The substitutional and additivity effects are indicated and discussed.
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Electron Scattering on X(CH3)4 Molecules: Applicability of Simple Additivity Rule and Role of Methylation
PublikacjaTo investigate influence of target methylation (substitution of a hydrogen atom by methyl group) on electron-collision processes we compare absolute total cross sections for XH4 and X(CH3)4 molecules, where X is Si and Ge, respectively. We also compare experimental TCSs energy dependencies with estimated data obtained using simple formula and TCSs for methyl group and those for SiH4 and GeH4. Electron-scattering TCSs for mentioned...
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Determination of Odor Intensity of Binary Gas Mixtures Using Perceptual Models and an Electronic Nose Combined with Fuzzy Logic
PublikacjaMeasurement and monitoring of air quality in terms of odor nuisance is an important problem. From a practical point of view, it would be most valuable to directly link the odor intensity with the results of analytical air monitoring. Such a solution is offered by electronic noses, which thanks to the possibility of holistic analysis of the gas sample, allow estimation of the odor intensity of the gas mixture. The biggest problem...
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Purely quantum superadditivity of classical capacities of quantum multiple access channels
PublikacjaWe are studying classical capacities of quantum memoryless multiaccess channels in geometric terms and we are revealing a break of additivity of the Holevo-like capacity. This effect is a purely quantum mechanical one, since, as we point out, the capacity regions of all classical memoryless multiaccess channels are additive. It is the first such effect revealed in the field of classical information transmission via quantum channels.
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Subadditivity of the minimum output entropy and superactivation of the classical capacity of quantum multiple access channels
PublikacjaWe study subadditivity of the minimum output entropy (Hmin) of quantum multiple access channels (MACs). We provide an example of violation of the additivity theorem for Hmin known in classical information theory. Our result is based on a fundamental property of MACs, i.e., independence of each sender. The channels used in the example can be constructed explicitly. On the basis of subadditivity of Hmin we also provide an example...
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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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TOTAL CROSS SECTION MEASUREMENTS FOR ELECTRON SCATTERING ON METHYL FORMATE (HCOOCH3) MOLECULE: METHYLATION EFFECT
PublikacjaWe present the absolute total cross section (TCS) for electron scattering from the methyl formate (HCOOCH3) molecule measured in the 10-300 eV energy range, with electrostatic electron spectrometer working in the linear transmission mode. Comparison of TCS for the HCOOCH3 molecule with that measured earlier for the formic acid (HCOOH) compound manifests the methylation effect i.e. the response of the electron scattering dynamics...
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Electron-impact ionization of fluoromethanes – Review of experiments and binary-encounter models
PublikacjaExperiments and recommended data on electron-impact ionization of methane and fluoromethanes (CH3F, CH2F2, CHF3, CF4) are reviewed and compared with binary-encounter models (Gryzinski’s, ´ Deutsch and Märk’s, and Kim and Rudd’s). A good agreement between recent experiments and the two latter classical-like models is shown. Kim and Rudd’s model (calculated presently in the restricted HartreeFock 6-31**G orbital basis) predicts well...
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The effect of surfactants mixtures composition on wetting of different solid materials
PublikacjaThe wetting properties of surfactants mixtures were investigated. Three types of compounds were used: nonionic gemini α, α'-[2,4,7,9-tetramethyl-5-decyne-4,7-diyl]bis[ω-hydroxyl-olioxyethylene] (S-10), anionic sodium dodecyl sulphates (SDS) and cationic dodecyl trimethyl ammonium bromide (DTAB). The materials used in wetting experiments were steel and methyl polymethacrylate. These materials differ...
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Squashed entanglement for multipartite states and entanglement measures based on the mixed convex roof
PublikacjaNew measures of multipartite entanglement are constructedbased on two definitions of multipartite information anddifferent methods of optimizing over extensions of the states. Oneis a generalization of the squashed entanglement where one takesthe mutual information of parties conditioned on the state's extensionand takes the infimum over such extensions. Additivity ofthe multipartite squashed entanglement is proved for both versionsof...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublikacjaAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Electron Scattering from Methyl Formate (HCOOCH3): A Joint Theoretical and Experimental Study
PublikacjaElastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization levels of approximations for energies up to 15 eV. The absolute total cross section for electron scattering from methyl formate has been measured...
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Electron scattering cross sections for 1-pentene, H2C=CH-(CH2)2CH3, molecules
PublikacjaCross sections, both experimental and theoretical, are reported for electron scattering from 1-pentene (C5H10) molecules. Absolute grand-total cross sections (TCSs) were measured at electron impact energies ranging from 1 to 300 eV, using a linear electron-transmission technique. The dominant behaviour of the experimental TCS energy function is a distinct asymmetric enhancement with the maximum located around 6.5 eV. Discernible...
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Cross-sections for electron-scattering from 2-methyl-1-buten-3-yne, C 5 H 6 , molecules
PublikacjatCross-sections for electron collisions with the 2-methyl-1-buten-3-yne [H2C C(CH3)C CH] moleculewere measured and calculated. Absolute grand-total electron-scattering cross-section (TCS) was takenat impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The TCS energydependence for the electron–C5H6collision has two prominent enhancements separated with a deepminimum located near 1.8 eV. In addition,...
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublikacjaAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublikacjaWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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Electron-scattering cross sections for selected alkyne molecules: Measurements and calculations
PublikacjaWe report cross-section results from experimental and theoretical studies on electron collisions with 1-butyne (HC≡C–CH2CH3) and acetylene (HC≡CH) molecules and from computations for a propyne (HC≡C–CH3) molecule. Absolute grand -total electron-scattering cross sections (TCSs) were measured at impact energies ranging from about 0.5 to 300 eV using the linear electron-transmission method. The TCS energy curve for 1-butyne has a...
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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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Paweł Możejko dr hab.
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Environmentally Oriented Models and Methods for the Evaluation of Drug x Drug Interaction Effects
PublikacjaThis detailed review compares known and widely used methods for drug interaction estimation, some of which now have historical significance. Pharmaceutical application has been noted as far back as several thousand years ago. Relatively late in the 20th century, however, researchers became aware that their fate and metabolism, which still remain a great challenge for environmental analysts and risk assessors. For the patient’s...