ALBERT

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 To investigate ozone yield limit in low temperature plasmas, a detailed thermodynamic model is developed to calculate theoretical ozone yield for the first time. Theoretical ozone yield is calculated both from overall reaction and detailed reactions. In the former case, the highest theoretical ozone yield of 1211 ± 2 g kWh〈sup〉−1〈/sup〉 is obtained when final gas temperature equals the initial one, and all energy is effectively utilized to synthesize ozone. When final gas temperature is not equal to the initial one, theoretical ozone yield increases with the increase of oxygen admixture ratio and oxygen conversion ratio as well as the decrease of final gas temperature. Theoretical ozone yields are 921.22 g kWh〈sup〉−1〈/sup〉 and 487.54 g kWh〈sup〉−1〈/sup〉 in pure oxygen and in synthetic air respectively at final gas temperature of 400 K and oxygen conversion ratio of 10%. When detailed reactions and electron energy distribution function is considered, theoretical ozone yield rapidly increases by enhancing reduced field. Oxygen admixture ratio also has non-negligible effects on ozone yield. A higher oxygen admixture ratio leads to higher energy efficiency. The theoretical ozone yields are 238.92 g kWh〈sup〉−1〈/sup〉 and 191.14 g kWh〈sup〉−1〈/sup〉 in pure oxygen and in synthetic air at reduced field of 300 Td respectively. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_90560_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 We present a theoretical investigation of the molecular-frame photoelectron angular distribution (MF-PAD) resulting from the inner-shell photoionization of fixed-in-space CO molecules with elliptically polarized light. The MSX〈em〉α〈/em〉 output program, originally written for linearly polarized light, was changed in order to calculate the MF-PAD for circularly and elliptically polarized light. The calculations were made for CO C(1〈em〉s〈/em〉) inner-shell photoionization for 3, 10, and 30 eV kinetic energy electrons. The MF-PADs were calculated from 0° angle of ellipticity (equivalent to linear polarized light parallel to the molecular axis) in steps of 5° (corresponding to different types of elliptical light) up to 90° (equivalent to linear polarized light perpendicular to the molecular axis). 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_90534_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 We report calculated electron-impact ionisation cross sections (EICSs) for 2′-deoxycytidine (〈em〉Cyt〈/em〉), 2′-deoxy-5-fluorocytidine (〈em〉fCyt〈/em〉) and 2′,2′-difluorocytidine (gemcitabine, 〈em〉Gem〈/em〉) from threshold to 10 keV. We compare the Deutsch-Märk (DM) and the binary-encounter-Bethe (BEB) methods used to obtain these cross sections. The methods yield excellent agreement with each other, within 3–4% at the cross section maxima. In particular, the DM cross sections for 〈em〉Cyt〈/em〉, 〈em〉fCyt〈/em〉 and 〈em〉Gem〈/em〉 yield maxima of 29.88 Å〈sup〉2〈/sup〉 at 79 eV, 28.96 Å〈sup〉2〈/sup〉 at 82.2 eV and 29.51 Å〈sup〉2〈/sup〉 at 83.4 eV, respectively, whereas the BEB cross sections yield maxima of 28.89 Å〈sup〉2〈/sup〉 at 87.6 eV, 27.97 Å〈sup〉2〈/sup〉 at 91.6 eV and 29.02 Å〈sup〉2〈/sup〉 at 93.4 eV, respectively. In addition, we compute EICSs for small sequences built from the considered nucleosides, i.e. for the sequences 〈em〉Cyt-Cyt〈/em〉, 〈em〉fCyt-Cyt〈/em〉, 〈em〉Cyt-fCyt〈/em〉, 〈em〉Gem-Cyt〈/em〉 and 〈em〉Cyt-Gem〈/em〉. We find that the resulting EICSs differ only slightly between different sequences of the same constituents. Moreover, they can be approximated with an accuracy within 6% by simply adding the EICSs of individual molecular subsystems. Finally, we find that alterations in the ionisation energy due to the presence of an aqueous solvent can be substantial and may hence also considerably affect the resulting EICSs especially at low energies close to the ionisation threshold. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_90708_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 We compare various electronic structure methods including a broad range of density functionals with experimental data on bond lengths and bond dissociation energies available for di- and triatomic platinum-containing molecules. In total we employ 54 GGA, 17 meta-GGA, 36 hybrid, 103 mixed GGA/meta GGA, 17 hybrid, 7 meta hybrid, 10 range-separated hybrid and 5 double hybrid density functionals. Furthermore, the performance of ab initio methods including Hartree-Fock, Møller-Plesset perturbation theory up to fourth order as well as coupled cluster theory up to perturbatively approximated triple excitations, i.e. CCSD(T), is also investigated. In the case of bond lengths, the smallest mean average deviation from experimental values yielding 0.3 pm is found for the hybrid density functional TPSSh. Interestingly, neither recent double hybrid functionals nor ab initio methods result in similar, commensurable accuracies. For the investigated bond dissociation energies, the GGA functional TPSSVWN5 is the closest to experiment with deviations of 6.97 kcal/mol. Finally, we address various possible sources of errors that may explain the large mean average deviation from experiment in the case of CCSD(T) (8.87 kcal/mol), including the effect of basis set size, the influence of the multireference character of the molecular wave function, the quality of the HF determinant as reference wave function and the influence of core electron correlation. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_90691_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 With the ceramic capillaries of 3.2, 4.0 and 4.8 mm inner diameter and the main current of 30 kA, the plasma conditions at the lasing time were simulated by a one-dimensional Lagrangian Magneto-hydrodynamics (MHD) code and the Ne-like Ar 46.9 nm laser pulses were measured. According to the results, when the inner diameter of the capillary was increased from 3.2 mm to 4.0 mm and 4.8 mm, the intensity of the laser produced at the optimum pressure increased to 1.2 and 2.4 times, respectively. The reasons for laser enhancement were analyzed. When the main current amplitude was increased from 30 kA to 40 kA with the 4.8 mm inner diameter capillary, the laser intensity further increased to 2 times. Therefore, increasing the inner diameter of the capillary in a certain range and increasing the amplitude of the main current with a large inner diameter capillary properly, are effective ways to improve the intensity of 46.9 nm laser. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_90523_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 We theoretically investigate the single-photon router using two dipole-dipole interaction (DDI) atoms embedded in a multichannel coupled cavity arrays (CCAs). When the atoms are symmetrically coupled to the cavity, the DDI influences both the height and position of the two peaks and gives rise to a shift in the position of the resonance. It is also shown that the effects of DDI are similar to the positive detuning. On the other hand, for the atom-cavity asymmetric coupling case, it is found that, Fano-line shapes are revealed evidently in the scattering spectra by adjusting the interatomic DDI. Moreover, Fano resonance can also be controlled by modulating the atom-cavity coupling strength and the detuning in the presence of DDI. Finally, in the incident channel the total reflection of the single photon is obtained based on the coherent resonance and the existence of the photonic bound states. Based on these characteristics, it is a feasible scheme to generate a Fano-typed router and it could be useful for designing the single-photon devices. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_10111_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 The first- and third-order susceptibilities of a five-level K-type atomic system with an upper V subsystem connected to a lower 〈em〉Λ〈/em〉 subsystem are investigated. An enhanced Kerr nonlinearity accompanied by suppressed linear absorption is achieved just by tuning the intensity and the detuning of coupling laser fields. The effect of spontaneously generated coherence (SGC) on Kerr nonlinearity in such atomic system is then introduced. It is found that in the presence of SGC, the nonlinear response of the system depends on the relative phase of the applied fields. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_90546_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 We derive a class of inequality relations, using both the sum uncertainty relations of 〈em〉su〈/em〉(2) algebra operators and the Schrodinger–Robertson uncertainty relation of partially transposed 〈em〉su〈/em〉(1,1) algebra operators, to detect the three-mode entanglement of non-Gaussian states of electromagnetic field. These operators are quadratic in mode creation and annihilation operators. The inseparability condition obtained using 〈em〉su〈/em〉(2) algebra operators is shown to guarantee the violation of Schrodinger–Robertson uncertainty relation of partially transposed 〈em〉su〈/em〉(1,1) algebra operators. The obtained inseparability condition incorporates all the required bipartite entanglement conditions to detect the W type three-mode entangled states and hence it is shown to be a necessary condition for W type three-mode entangled states. A general form for a family of such inseparability conditions is provided. The results derived for three-mode systems are generalized to multimode systems. Experimental schemes using symmetric multiport beam splitters and multi-Λ EIT system are proposed to test the violation of multimode separability condition. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_10012_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 We employ a multi-scale mechanistic approach built upon our recent phenomenological/computational methodologies [R. Abolfath et al., Sci. Rep. 〈strong〉7〈/strong〉, 8340 (2017)] to investigate radiation induced cell toxicities and deactivation mechanisms as a function of linear energy transfer in hadron therapy. Our theoretical model consists of a system of Markov chains in microscopic and macroscopic spatio-temporal landscapes, i.e., stochastic birth-death processes of cells in millimeter-scale colonies that incorporates a coarse-grained driving force to account for microscopic radiation induced damage. The coupling, hence the driving force in this process, stems from a nano-meter scale radiation induced DNA damage that incorporates the enzymatic end-joining repair and mis-repair mechanisms. We use this model for global fitting of the high-throughput and high accuracy clonogenic cell-survival data acquired under exposure of the therapeutic scanned proton beams, the experimental design that considers 〈em〉γ〈/em〉-H2AX as the biological endpoint and exhibits maximum observed achievable dose and LET, beyond which the majority of the cells undergo collective biological deactivation processes. An estimate to optimal dose and LET calculated from tumor control probability by extension to ~10〈sup〉6〈/sup〉 cells per mm-size voxels is presented. We attribute the increase in degree of complexity in chromosome aberration to variabilities in the observed biological responses as the beam linear energy transfer (LET) increases, and verify consistency of the predicted cell death probability with the in vitro cell survival assay of approximately 100 non-small cell lung cancer (NSCLC) cells. The present model provides an interesting interpretation to variabilities in 〈em〉α〈/em〉 and 〈em〉β〈/em〉 indices via perturbative expansion of the cell survival fraction (SF) in terms of specific and lineal energies, 〈em〉z〈/em〉 and 〈em〉y〈/em〉, corresponding to continuous transitions in pair-wise to ternary, quaternary and more complex recombination of broken chromosomes from the entrance to the end of the range of proton beam. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_90263_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉

Description: 〈span〉 〈h3〉Abstract〈/h3〉 〈p〉 Doubly differential electron-impact ionization cross sections of propane were comprehensively measured for electron energies between 30 eV and 1 keV as a function of secondary electron energies and emission angles. The measurements were carried out for secondary electron energies from 3 eV to about half of the primary energy and for emission angles between 10° and 135°. To facilitate practical application and implementation of the data into numerical codes used for radiation transport calculations, a semi-empirical formula was constructed on the basis of existing models. The semi-empirical formula is capable of reproducing the measured data well over a wide energy and angular range. Singly differential ionization cross sections were obtained by the integration of the experimental data over the emission angles and total ionization cross sections (TICSs) were determined by the integration of the data both over the emission angles and secondary electron energies. They were compared to the theoretical results calculated using the binary-encounter-Bethe (BEB) model. The calculated TICSs mostly agree with the data published by other groups within the experimental uncertainties. 〈/p〉 〈/span〉 〈span〉 〈h3〉Graphical abstract〈/h3〉 〈p〉 〈span〉 〈span〉 〈img alt="" src="https://static-content.springer.com/image/MediaObjects/10053_2019_90664_Fig1_HTML.jpg"〉 〈/span〉 〈/span〉 〈/p〉 〈/span〉