CHARACTERISING THE EOS SLOT-SCANNING SYSTEM WITH THE EFFECTIVE DETECTIVE QUANTUM EFFICIENCY.

NlmCategory="UNASSIGNED">As opposed to the standard detective quantum efficiency (DQE), effective DQE (eDQE) is a figure of merit that allows comparing the performances of imaging systems in the presence of scatter rejection devices. The geometry of the EOS™ slot-scanning system is such that the detector is self-collimated and rejects scattered radiation. In this study, the EOS system was characterised using the eDQE in imaging conditions similar to those used in clinical practice: with phantoms of different widths placed in the X-ray beam, for various incident air kerma and tube voltages corresponding to the phantom thickness. Scatter fractions in EOS images were extremely low, around 2 % for all configurations. Maximum eDQE values spanned 9-14.8 % for a large range of air kerma at the detector plane from 0.01 to 1.34 µGy. These figures were obtained with non-optimised EOS setting but still over-performed most of the maximum eDQEs recently assessed for various computed radiology and digital radiology systems with antiscatter grids.

Termodinâmica estatística de líquidos com o método de Monte Carlo. I. Metodologia

Statistical mechanics Monte Carlo simulation is reviewed as a formalism to study thermodynamic properties of liquids. Considering the importance of free energy changes in chemical processes, the thermodynamic perturbation theory implemented in the Monte Carlo method is discussed. The representation of molecular interaction by the Lennard-Jones and Coulomb potential functions is also discussed. Charges derived from quantum molecular electrostatic potential are also discussed as an useful methodology to generate an adequate set of partial charges to be used in liquid simulation.

Molecular mechanics application in inorganic Chemistry

The present paper is a review about basic principles of the molecular mechanics that is the most important tool used in molecular modeling area, and their applications to the calculation of the relative stability and chemical reactivity of organometalic and coordination compounds. We show how molecular mechanics can be successfully applied to a wide variety of inorganic systems.

Magnetic and transport properties of InGaAs quantum wells with Mn

In the present work structural, magnetic and transport properties of InGaAs quantum wells (QW) prepared by MBE with an remote Mn layer are investigated. By means of high-resolution X-ray diffractometry the structure of the samples is analyzed. It is shown that Mn ions penetrate into the QW. Influence of the thickness of GaAs spacer and annealing at 286 ºС on the properties of the system is shown. It is shown that annealing of the samples led to Mn activation and narrowing of the Mn layer. Substantial role of 2D holes in ferromagnetic ordering in Mn layer is shown. Evidence for that is observation of maximum at 25 – 55 K on the resistivity temperature dependence. Position of maximum, which is used for quantitative assessment of the Curie temperature, correlates with calculations of the Curie temperature for structures with indirect interaction via 2D holes’ channel. Dependence of the Curie temperature on the spacer thickness shows, that creation of applicable spintronic devices needs high-precision equipment to manufacture extra fine structures. The magnetotransport measurements show that charge carrier mobility is very low. This leads to deficiency of the anomalous Hall effect. At the same time, magnetic field dependences of the magnetization at different temperatures demonstrate that systems are ferromagnetically ordered. These facts, most probably, give evidence of presence of the ferromagnetic MnAs clusters.

Quantum-to-classical crossover in full counting statistics

The reduction of quantum scattering leads to the suppression of shot noise. In this Letter, we analyze the crossover from the quantum transport regime with universal shot noise to the classical regime where noise vanishes. By making use of the stochastic path integral approach, we find the statistics of transport and the transmission properties of a chaotic cavity as a function of a system parameter controlling the crossover. We identify three different scenarios of the crossover.

Quantum suppression of shot noise in field emitters

We have analyzed the shot noise of electron emission under strong applied electric fields within the Landauer-Bttiker scheme. In contrast to the previous studies of vacuum-tube emitters, we show that in new generation electron emitters, scaled down to the nanometer dimensions, shot noise much smaller than the Schottky noise is observable. Carbon nanotube field emitters are among possible candidates to observe the effect of shot-noise suppression caused by quantum partitioning.

Análise estrutural de ciclodextrinas: um estudo comparativo entre métodos teóricos clássicos e quânticos

In the present work, we analyzed the accuracy of distinct theoretical methods to reproduce the solid state structures of cyclodextrins. The a, b and g-cyclodextrins (CD) were considered and also their hydrates with included water molecules: a-CD.2H2O, b-CD.10H2O and g-CD.12H2O. The geometries were fully optimized using Molecular Mechanics (MM2), semiempirical (AM1 and PM3) and ab initio (HF/3-21G) methods and quantitatively compared with experimental data from X ray diffraction. The results obtained from the classical MM2 method were in best agreement with the experiment. The semiempirical and ab initio structures were also in satisfactory accordance with the experimental data. In general, the PM3 method was found to be more suitable than the AM1 to describe the CD geometries, mainly when the intramolecular hydrogen bonds are considered.

Probing quantum gravity using photons from a flare of the active galactic nucleus Markarian 501 observed by the MAGIC telescope

We analyze the timing of photons observed by the MAGIC telescope during a flare of the active galactic nucleus Mkn 501 for a possible correlation with energy, as suggested by some models of quantum gravity (QG), which predict a vacuum refractive index similar or equal to 1 + (E/M-QGn)(n), n = 1, 2. Parametrizing the delay between gamma-rays of different energies as Delta t = +/-tau E-1 or Delta t = +/-tau E-q(2), we find tau(1) = (0.030 +/- 0.012) s/GeV at the 2.5-sigma level, and tau(q) = (3.71 +/- 2.57) x 10(-6) s/GeV2, respectively. We use these results to establish lower limits M-QG1 > 0.21 X 10(18) GeV and M-QG2 > 0.26 x 10(11) GeV at the 95% C.L. Monte Carlo studies confirm the MAGIC sensitivity to propagation effects at these levels. Thermal plasma effects in the source are negligible, but we cannot exclude the importance of some other source effect.

Quantum magnetic deflagration in Mn12 acetate

We report controlled ignition of magnetization reversal avalanches by surface acoustic waves in a single crystal of Mn12 acetate. Our data show that the speed of the avalanche exhibits maxima on the magnetic field at the tunneling resonances of Mn12. Combined with the evidence of magnetic deflagration in Mn12 acetate [Y. Suzuki et al., Phys. Rev. Lett. 95, 147201 (2005)], this suggests a novel physical phenomenon: deflagration assisted by quantum tunneling.

Quantum dynamics of the parabolic model

Kvanttimekaniikan teoriassa suljettuja, ympäristöstään eristettyjä systeemejä koskevat tulokset ovat hyvin tunnettuja. Eräs tärkeä erityispiirre tällaisille systeemeille on, että niiden aikakehitys on unitaarista. Oletus siitä, että systeemi on suljettu, on osaltaan tietysti vain yksinkertaistus. Käytännössä kaikki kvanttimekaaniset systeemit vuorovaikuttavat ympäristönsä kanssa ja tästä johtuen niiden dynamiikka monimutkaistuu oleellisesti. Kuitenkin tietyissä tapauksissa systeemin aikakehitys voidaan ratkaista, ainakin approksimatiivisesti. Tärkeimpinä esimerkkeinä on ympäristön joko nopea tai erittäin hidas muutos kvanttisysteemin ominaiseen aikaskaalaan verrattuna. Näistä erityisesti jälkimmäinen on käyttökelpoinen oletus monissa fysikaalisissa tilanteissa. Tällöin voidaan suorittaa niin sanottu adiabaattinen approksimaatio. Sen mukaan systeemi, joka on aikakehityksen generoivan Hamiltonin operaattorin ominaistilassa, pysyy vastaavassa ominaistilassa ympäristön muuttuessa äärettömän hitaasti, mikäli systeemin eri energiatasot eivät leikkaa toisiaan. Todellisissa tilanteissa muutos ei tietenkään voi olla äärettömän hidasta ja myös energiatasojen leikkaukset ovat mahdollisia, jolloin tapahtuu transitio eri ominaistilojen välillä. Energiatasojen leikkauksilla on oleellisia vaikutuksia erittäin monissa fysikaalisissa prosesseissa ja niitä kuvaamaan on luotu monia malleja kvanttimekaniikan alkuajoista lähtien aina tähän päivään saakka. Nykyinen teknologinen kehitys on avannut uudenlaisen mahdollisuuden ilmiön kokeelliseen varmentamiseen ja hyödyntämiseen. Tämän vuoksi kyseisten mallien dynamiikan ja erityisesti energiatasojen useiden peräkkäisten leikkausten aiheuttamien koherenssi-ilmiöiden selvittäminen on tärkeää. Tässä työssä käsitellään kvanttimekaanisia kaksitasosysteemejä, joissa esiintyy energiatasojen leikkauksia sekä niiden pitkän aikavälin dynamiikkaa. Tutkielmassa perehdytään tarkemmin kahteen tiettyyn malliin. Näistä ensimmäinen, Landau-Zener -malli, on tunnetuin ja sovelluksissa käytetyin malli. Kuitenkin erityisen mielenkiinnon kohteena on niin kutsuttu parabolinen malli, jolle johdetaan eri approksimaatioita käyttäen asymptoottiset transitiotodennäköisyydet eri tilojen välille. Näitä verrataan numeerisiin tuloksiin.

Theoretical investigation of electronic excitation transfer between chlorophylls in light-harvesting antenna of photosystem ii using quantum computers

The excitation energy transfer between chlorophylls in major and minor antenna complexes of photosystem II (PSII) was investigated using quantum Fourier transforms. These transforms have an important role in the efficiency of quantum algorithms of quantum computers. The equation 2n=N was used to make the connection between excitation energy transfers using quantum Fourier transform, where n is the number of qubits required for simulation of transfers and N is the number of chlorophylls in the antenna complexes.

GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY

In this work, we studied the reactivity of picloram in the aqueous phase at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory through global and local reactivity descriptors. The results obtained at the MP2 level indicate that the cationic form of picloram exhibits the highest hardness while the anionic form is the most nucleophilic. From the Fukui function values, the most reactive site for electrophilic and free radical attacks are on the nitrogen in the pyridine ring. The more reactive sites for nucleophilic attacks are located on the nitrogen atom of the amide group and on the carbon atoms located at positions 2 and 3 in the pyridine ring.