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The structures of the three dimeric cyclotrisilicate anions [Si6O17]10−, [Si6O16]8− and [Si6O15]6− forming part of the compounds Rb10[Si6O17] or Rb14[Si4][Si6O17], Cs8[Si6O16] and Na3Y[Si6O15], respectively, have been described as different ways of condensing the more elemental cyclotrisilicate anions [Si3O9]6− [Hlukhyy & Fässler (2013). Z. Anorg. Allg. Chem. 639, 231-233]. Such a description prevents a rational explanation of the connectivity between the Si atoms. So, in this article the Si skeletons of the above silicate anions are put on a common basis in light of the extended Zintl-Klemm concept. Their connectivity is directly related to the ratio Ψ-S/Ψ-P resulting from the number of electrons transferred from the electropositive Na, Y, Rb and Cs atoms, offering a new example of the fact that there exists a univocal link between chemical composition (in terms of pseudo-atoms) and structure: the generalized Zintl-Klemm concept. The three skeletons fit the connectivity of hypothetical Zintl polyanions of composition [Ψ-S4P2]10-, [Ψ-S2P4]8- and [Ψ-P6]6− respectively. [ABSTRACT FROM AUTHOR]

A topological analysis of the electron localization function (ELF) of a molecule of hexamethyldisiloxane, (H3C)3-Si-O-Si-(CH3)3, has been carried out, drawing a consistent picture of Si-O-Si bonding both in the linear and angular geometries. The ELF analysis confirms the idea that the O atom, in the linear geometry of (H3C)3-Si-O-Si-(CH3)3, is isolobal with the isoelectronic -CH- and -BH3- groups, the bonding in the Si-O-Si group being described as a two-electron, three-center (2 e, 3 c) bond. At the same time, the three oxygen lone pairs mirror the three C-H and B-H bonds, respectively. On the contrary, in the angular geometry the same O atoms form two Si-O bonds and its lone pairs mimic the geometry of the -CH2- group. In this model the O atoms would play the same role as the formally present O2− anions in the `so-called' ionic solids, such as in the skeletons of aluminate and silicate polyanions, thereby connecting molecular and solid-state chemistry as formulated by the `fragment formalism' or the `molecular unit-cell approach'. This unifying concept as well as the calculations we have carried out fully agree and also give support to earlier ideas developed by Bragg and Bent, among other authors. Bonding in the series of compounds P4, P4O6, P4O10, N4(CH2)6 (hexamethylenetetramine) and (CH)4(CH2)6 (adamantane) is discussed in the context of the isolobal model. [ABSTRACT FROM AUTHOR]

The concept that equates oxidation and pressure has been successfully utilized in explaining the structural changes observed in the M2S subnets of M2SO x ( x = 3, 4) compounds ( M = Na, K) when compared with the structures (room- and high-pressure phases) of their parent M2S `alloy' [Martínez-Cruz et al. (1994), J. Solid State Chem. 110, 397-398; Vegas (2000), Crystallogr. Rev. 7, 189-286; Vegas et al. (2002), Solid State Sci. 4, 1077-1081]. These structural changes suggest that if M2SO2 would exist, its cation array might well have an anti-CaF2 structure. On the other hand, in an analysis of the existing thermodynamic data for M2S, M2SO3 and M2SO4 we have identified, and report, a series of unique linear relationships between the known Δf Ho and Δf Go values of the alkali metal ( M) sulfide ( x = 0) and their oxyanion salts M2SO x ( x = 3 and 4), and the similarly between M2S2 disulfide ( x = 0) and disulfur oxyanion salts M2S2O x ( x = 3, 4, 5, 6 and 7) and the number of O atoms in their anions x. These linear relationships appear to be unique to sulfur compounds and their inherent simplicity permits us to interpolate thermochemical data (Δf Ho) for as yet unprepared compounds, M2SO ( x = 1) and M2SO2 ( x = 2). The excellent linearity indicates the reliability of the interpolated data. Making use of the volume-based thermodynamics, VBT [Jenkins et al. (1999), Inorg. Chem. 38, 3609-3620], the values of the absolute entropies were estimated and from them, the standard Δf So values, and then the Δf Go values of the salts. A tentative proposal is made for the synthesis of Na2SO2 which involves bubbling SO2 through a solution of sodium in liquid ammonia. For this attractive thermodynamic route, we estimate Δ Go to be approximately −500 kJ mol−1. However, examination of the stability of Na2SO2 raises doubts and Na2SeO2 emerges as a more attractive target material. Its synthesis is likely to be easier and it is stable to disproportionation into Na2S and Na2SeO4. Like Na2SO2, this compound is predicted to have an anti-CaF2 Na2Se subnet. [ABSTRACT FROM AUTHOR]

Abstract: The crystal structure of ScB12 suggests the possible existence of the closo B24H24 2− borane and derived exo and endohedral complexes. The extraction of the B24 ‘perfect’ truncated octahedron from the ScB12 crystal structure and the minimization of the energy by means of quantum-chemical computations leads to a snub cube structure. The two found stable exohedral structures are energetically more favorable than the endohedral complex by only ∼1 and ∼9kcal/mol. The optimized geometry of the B24H24 2− molecular structure can be derived from the crystal fragment through a shrinkage plus pseudo-rotation of the B24 cage. Analogous solid structures embedding truncated octahedra are also compared with the title structure. [Copyright &y& Elsevier]

Theoretical calculations of the electron-localization function show that, at the volumes of the two CaO phases (rocksalt and CsCl type), the parent Ca structures ( fcc: face-centred cubic and sc: simple cubic, respectively) exhibit charge concentration zones which coincide with the positions occupied by the O atoms in their oxides. Similar features, also observed for the pairs Ca/CaF2 and BaSn/BaSnO3, are supported by recent high-pressure experiments as well as electron-localization function (ELF) calculations, carried out on elemental K. At very high pressures, the elemental K adopts the hP4 structure, topologically identical to that of the K atoms in high-pressure K2S and high-temperature α-K2SO4. Moreover, the ELF for the hP4 structure shows charge concentration (∼ 2 electrons) at the sites occupied by the S atoms in the high-pressure K2S phase. All these features confirm the oxidation/high-pressure equivalence as well as the prediction of how cation arrays should be metastable phases of the parent metals. For the first time to our knowledge, the structure type, dimension and topology of several oxides and fluorides (CaO, CaF2 and BaSnO3) are explained in univocal physical terms. [ABSTRACT FROM AUTHOR]

We introduce and discuss an interpretative model of the structure and bonding of inorganic crystals containing metallic elements. The central idea is the conception of the crystal structure of such an inorganic compound as a metallic matrix whose geometric and electronic structures govern the formation and localization of the anions in the lattice. This is the reason for labelling the model anions in metallic matrices (AMM). Taking the Al X3 crystal family ( X = F, Cl, OH) as a suitable test-bed class of compounds, we illustrate how this approach gives a direct interpretation of the crystalline structures and explains the variable coordination that Al exhibits in crystalline materials. An exhaustive analysis of the topology of the electron density allows us to provide a quantum-mechanical assessment of the main hypotheses of the AMM model and to uncover, using microscopic arguments, the behavior of anions as chemical pressure agents. [ABSTRACT FROM AUTHOR]

A study of the stability and numerical dissipation of the finite-difference time-domain technique including passive and active lumped elements has been reported recently by Thiel and Katehi. In particular, three different formulations for lumped inductors were analyzed: the explicit, semi-implicit, and implicit schemes. The implicit scheme was identified to be the same as the formulation previously introduced by Piket-May et al., and its dissipative nature was modeled by a series resistor. In this paper, we perform a numerical dispersion analysis of the above-mentioned schemes, which has not been reported thus far. Other numerical properties of these schemes such as the stability are also discussed. The dispersion analysis allows the numerical impedance of the lumped inductor to be defined or, alternatively, to show that a region of lumped inductors can be interpreted as a dielectric material with a frequency-dependent permittivity. Special attention is given to the implicit scheme. For this scheme, three main conclusions are drawn, i.e., 1) the formulation introduced by Piket-May et al. does not correspond to the implicit scheme, but to the explicit one, 2) the implicit scheme is unconditionally stable for a range of inductance values, and 3) by means of the dispersion analysis, it is shown that the dissipative nature of the implicit scheme is more naturally modeled by a parallel resistor. [ABSTRACT FROM AUTHOR]

Applications of Maxwell's equations to electromagnetic problems can be divided into two large groups: one dealing with radiation and scattering and the other with propagation. In this paper it is shown how both kinds of problem can be managed by means of the auxiliary vector potentials A[rarr] and F[rarr] . [ABSTRACT FROM AUTHOR]

This Letter introduces a novel impedance boundary condition (IBC) for the matched termination of waveguide ports in finite-difference–time-domain (FDTD) simulators. It is based on approximating the wave impedance by a rational function over the frequency band of interest. To show the validity of the proposed IBC, the reflection coefficient of a wideband matched 90° H-plane corner in rectangular waveguide is computed. The results obtained, which are less than -45 dB over the whole waveguide band, are in good agreement with those obtained by a commercial finite-element simulator. © 2002 Wiley Periodicals, Inc. Microwave Opt Technol Lett 34: 151–155, 2002; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.10400 [ABSTRACT FROM AUTHOR]

Introduces a technique for finite-difference time-domain modeling of wave propagation in dispersive media. Consideration of Ohm's law in the Laplace domain with an Mth-order rational model for the complex conductivity; Utilization of the Mobius transformation technique; Description of the resulting formulation.

In the last few years, a controversy has been raised regarding the nature of the chemical bonding present in phase change materials (PCMs), many of which are minerals such as galena (PbS), clausthalite (PbSe), and altaite (PbTe). Two opposite bonding models have claimed to be able to explain the extraordinary properties of PCMs in the last decade: the hypervalent (electron-rich multicenter) bonding model and the metavalent (electron-deficient) bonding model. In this context, a third bonding model, the electron-deficient multicenter bonding model, has been recently added. In this work, we comment on the pros and cons of the hypervalent and metavalent bonding models and briefly review the three approaches. We suggest that both hypervalent and metavalent bonding models can be reconciled with the third way, which considers that PCMs are governed by electron-deficient multicenter bonds. To help supporters of the metavalent and hypervalent bonding model to change their minds, we have commented on the chemical bonding in GeSe and SnSe under pressure and in several polyiodides with different sizes and geometries. [ABSTRACT FROM AUTHOR]

At the pre- and post-processing stages of a finite-difference time-domain (FDTD) simulation, important tasks are carried out that require knowledge of the port data (propagation constants, fields, impedances, and so on) of the problem structure. This paper introduces a 2D finite-difference frequency-domain (FDFD) eigenvalue formulation specifically tailored for the computation of port data to be used in conjunction with the 3D-FDTD method. A key feature of the proposed FDFD scheme is that it leads to the same numerical dispersion equation as that of the 3D-FDTD method. This means that, for a given frequency, the numerical propagation constants and mode patterns calculated by the two methods are identical. This is desirable for preserving the accuracy of the FDTD simulation. © 2005 Wiley Periodicals, Inc. Microwave Opt Technol Lett 45: 1–3, 2005; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.20704 [ABSTRACT FROM AUTHOR]

The Thermodynamic Difference Rules are capable of assessing the quality of a given set of thermodynamic data. This fact, and their inherent simplicity, makes them suitable for application by non-specialists. They are here applied to test existing literature values for the enthalpy of formation of the crystalline “hydrates” which are derived from the oxides of As(V) and P(V). The Δ f H ° data for the arsenic compounds are immediately validated. However, in the case of the phosphorus data, we conclude that the use of ½Δ f H °(P 4 O 10 ,s) to provide the parent oxide data is inappropriate. A value of Δ f H ° for P 2 O 5 , of −1607 ± 12 kJ mol −1 is now proposed. This is consistent with other recent estimations of Δ f H °(P 2 O 5 ,s). Similarly, values are proposed for Δ f G °(P 2 O 5 ,s)/kJ mol −1 ≈ −1514 ± 18 and S 298 °(P 2 O 5 ,s)/J mol −1 K −1 ≈ 110. Additionally, in cases where several values for a given thermodynamic property of the As(V) and P(V) oxide hydrates appear in the literature, these measurements are appraised in the context of the Difference Rules; in cases where no data are listed, values are now capable of being estimated. [ABSTRACT FROM AUTHOR]

• Liver transplant recipients presented the highest incidence of Clostridioides difficile infection. • Previous hospitalization and the use of quinolones are related with Clostridioides difficile infection. • Kidney failure, amoxicillin-clavulanate, and severity may be associated with recurrent Clostridioides difficile infection. There is limited knowledge about risk factors for Clostridioides difficile infection (CDI) and recurrent CDI in solid organ transplant (SOT) recipients. A case-control study of CDI in SOT recipients compared with controls (SOT recipients who did not present CDI). Sixty-seven patients from 1089 SOT recipients (6.2%) suffered at least one episode of CDI. The mean age was 55 ± 12 years and 20 cases (69%) were men. The accumulated incidence was 8% in liver transplantation, 6.2% in lung transplantation, 5.4% in heart transplantation, and 4.7% in kidney transplantation. Twenty-nine cases (43.3%) were diagnosed during the first 3 months after SOT. Forty-one cases (61.2%) were hospital acquired. Thirty-one patients with CDI presented with mild-moderate infection (46.3%), 30 patients with severe infection (44.8%), and 6 patients with severe-complicated disease (9%). Independent variables found to be related with CDI were hospitalization in the previous 3 months (odds ratio: 2.99; [95% confidence interval 1.21-7.37]) and the use of quinolones in the previous month (odds ratio: 3.71 [95% confidence interval 1.16-11.8]). Eleven patients (16.4%) had at least one recurrence of CDI. Previous treatment with amoxicillin-clavulanate, severe-complicated index episode, and high serum creatinine were associated with recurrent CDI in the univariant analysis Liver transplant recipients presented the highest incidence of CDI among SOT recipients. Risk factors for CDI were hospitalization in the previous 3 months and the use of quinolones in the previous month. [ABSTRACT FROM AUTHOR]

In this paper, we present a new study of the electromagnetic wave propagation inside a rectangular waveguide partially loaded with an isotropic chiral medium, by means of the coupled mode method. Along this analysis some new features related to the variation of the propagation constant versus frequency and the chirality parameter, which have not been previously reported in the literature, are introduced. Among them, we highlight the existence of a frequency point wherein all the dispersion curves cross each other, and the increasing of the cutoff frequency of the fundamental mode with the chirality of the medium. © 2013 Wiley Periodicals, Inc. Microwave Opt Technol Lett 55:1206-1212, 2013; View this article online at wileyonlinelibrary.com. DOI 10.1002/mop.27534 [ABSTRACT FROM AUTHOR]

In this paper, the characteristics of layered structures (photonic or electromagnetic bandgaps), including chiral media, are studied by means of two different numerical methods, one in the time domain (finite differences in the time domain, FDTD) and the other in the frequency domain (coupled-mode method, CMM). The results (reflection and transmission coefficients for a plane wave normally incident over a layered structure) obtained by means of both well different techniques are practically identical. Copyright © 2009 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

The lumped-network finite-difference time-domain (LN-FDTD) technique is an extension of the conventional FDTD method that enables the incorporation of linear one-port LNs in a single FDTD cell. This paper studies the stability and the numerical dispersion of this technique. To this end, an isotropic medium that is uniformly loaded with LNs in the x-direction is considered as a working model. The stability analysis, based on the von Neumann method, is performed for general Mth-order LNs and closed-form stability conditions are derived for some particular cases. The numerical dispersion relation is obtained for plane-wave propagation in the proposed LN-loaded medium. It is shown that LNs can be interpreted in terms of an effective frequency-dependent permittivity and, as a consequence, the LN-loaded medium can be viewed as a uniaxial medium. The numerical admittance of the LNs is also obtained showing that, as a side-effect of the time discretization, the LN parameters become frequency-dependent, e.g. for the resistor case, the resistance becomes a function of the frequency. [ABSTRACT FROM AUTHOR]

This paper studies the stability and numerical dispersion of an extension of the original finite-difference time-domain (FDTD) method to incorporate magnetized ferrites. This extension is based on discretizing the ferrite equations by means of central differences and averages. Both partially magnetized and saturated ferrites are considered. With the aim of studying the numerical features of the resulting FDTD algorithms, we have considered the propagation of plane-waves along longitudinally magnetized ferrite materials. This is a simple 1D problem that enables the numerical properties of the algorithms to be studied analytically. A von Neumann stability analysis shows that the stability condition of the original FDTD method is preserved and that the algorithms do not exhibit numerical dissipation. The accuracy of the numerical results is not deteriorated with respect to those obtained in the demagnetized case. Copyright © 2008 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

This paper introduces an extension of the original finite-difference time-domain (FDTD) method for modeling double-negative media characterized by high-order frequency-dependent permittivity and permeability. The approach basically consists of adding electric and magnetic current densities to Maxwell's curl equations and considering Ohm's law as a constitutive relationship. Current densities are discretized by using a weighted average in time and Ohm's law by applying the Mobius transformation technique. The extended FDTD formulation is validated and its numerical features are carefully examined. More specifically, analytical stability conditions are derived for several types of double-negative media and the numerical dissipation issue is discussed. In addition, the numerical dispersion equation for general high-order double-negative media is given and the order of accuracy of the scheme is studied. Finally, the definition of numerical refractive index is addressed and it is shown that, when the discretization parameters of the problem are not properly chosen, a negative refractive index may become a positive one in the discrete world, thus changing the physics of the problem. [ABSTRACT FROM AUTHOR]

The lumped-network finite-difference time-domain (LN-FDTD) technique is an extension of the conventional finite-difference time-domain (FDTD) method that allows the systematic incorporation of linear one-port lumped networks (LNs) into a single FDTD cell. This paper presents an extension of the LN-FDTD technique, which allows linear two-port (TP)-LNs to be incorporated into the FDTD framework. The method basically consists of describing a TP-LN by means of its admittance matrix in the Laplace domain. By applying the Mobius transformation technique, we then obtain the admittance matrix of the TP-LN in the Z-transform domain. Finally, appropriate digital signal-processing methodologies are used to derive a set of difference equations that models the TP-LN behavior in the discrete-time domain. These equations are solved in combination with the Maxwell-Ampère's equation. To show the validity of the TP-LN-FDTD technique introduced here, we have considered the equivalent circuit of a chip capacitor and a linear circuit model of a generic metal-semiconductor field-effect transistor. These LNs have been placed on a microstrip gap and the scattering parameters of the resulting hybrid circuit have been computed. The results are compared with those obtained by using the electromagnetic simulator Agilent HFSS in combination with the circuital simulator ADS, and with those calculated by ADS alone. For the chip capacitor, experimental measurements have also been carried out. The agreement among all the simulated results is good. Generally speaking, the measured results agree with the simulated ones. The differences observed are mainly due to the influence of the subminiature A connectors and some mismatching at the ports. [ABSTRACT FROM AUTHOR]

The main drawback of the coupled-mode method is the poor convergence and accuracy of the discontinuous field components. The greater the discontinuity, the worse these problems become. This Letter presents an improvement of the method, allowing this drawback to be minimized. © 2002 Wiley Periodicals, Inc. Microwave Opt Technol Lett 33: 408–414, 2002; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.10337 [ABSTRACT FROM AUTHOR]

The accurate time-domain simulation of the nonlinear dynamics of circuits containing distributed elements is of great interest. Specially at high frequencies, it is essential to consider phenomena, such as crosstalk, packaging effects, and electromagnetic interaction between active and passive elements. These effects are mainly due to the distribute components of the circuit. Therefore, the accuracy in the instability or oscillation analysis of nonlinear circuits is often limited by the models used for such elements. Commercial simulators based on the equivalent-circuit approach hardly take into account the mentioned effects. In this work, the finite-difference time-domain (FDTD) method is applied to the nonlinear simulation of a diode-based microstrip circuit exhibiting a parametric frequency division by two. The FDTD method rigorously solves Maxwell's curl equations in the time domain providing a full-wave characterization of the distributed elements of the circuit. In the example considered, a relatively low operating frequency has been selected to allow a reliable comparison between the results obtained by the proposed technique and those provided by a circuit-based commercial simulator. © 2008 Wiley Periodicals, Inc. Microwave Opt Technol Lett 50: 1300–1302, 2008; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/mop.23352 [ABSTRACT FROM AUTHOR]