Synthesis of 2D Germanane (GeH): a New,Fast, and Facile Approach

Germanane (GeH), a germanium analogue of graphane, has recently attracted considerable interest because its remarkable combination of properties makes it an extremely suitable candidate to be used as 2D material for field effect devices, photovoltaics, and photocatalysis. Up to now, the synthesis of GeH has been conducted by substituting Ca by H in a β‐CaGe₂ layered Zintl phase through topochemical deintercalation in aqueous HCl. This reaction is generally slow and takes place over 6 to 14 days. The new and facile protocol presented here allows to synthesize GeH at room temperature in a significantly shorter time (a few minutes), which renders this method highly attractive for technological applications. The GeH produced with this method is highly pure and has a band gap (E_g) close to 1.4 eV, a lower value than that reported for germanane synthesized using HCl, which is promising for incorporation of GeH in solar cells.     

Path Integral Molecular Dynamics of Liquid Water in a Mean-Field Particle Reservoir

We present a simulation scheme for path integral simulation of molecular liquids where a small open region is embedded in a large reservoir of non interacting point-particles. The scheme is based on the latest development of the adaptive resolution technique AdResS and allows for the space-dependent change of molecular resolution from a path integral representation with 120 degrees of freedom to a point particle that does not interact with other molecules and vice versa. The method is applied to liquid water and implies a sizable gain regarding the request of computational resources compared to full path integral simulations. Given the role of water as universal solvent with a specific hydrogen bonding network, the path integral treatment of water molecules is important to describe the quantum effects of hydrogen atoms’ delocalization in space on the hydrogen bonding network. The method presented here implies feasible computational efforts compared to full path integral simulations of liquid water which, on large scales, are often prohibitive.     

The effect of boundary conditions on guided wave propagation in two-dimensional models of healing bone

Guided wave propagation has recently drawn significant interest in the ultrasonic characterization of bone. In this work, we present a two-dimensional computational study of ultrasound propagation in healing bones aiming at monitoring the fracture healing process. In particular, we address the effect of fluid loading boundary conditions on the characteristics of guided wave propagation, using both time and time-frequency (t-f) signal analysis techniques, for three study cases. In the first case, the bone was assumed immersed in blood which occupied the semi-infinite spaces of the upper and lower surfaces of the plate. In the second case, the bone model was assumed to have the upper surface loaded by a 2mm thick layer of blood and the lower surface loaded by a semi-infinite fluid with properties close to those of bone marrow. The third case, involves a three-layer model in which the upper surface of the plate was again loaded by a layer of blood, whereas the lower surface was loaded by a 2mm layer of a fluid which simulated bone marrow. The callus tissue was modeled as an inhomogeneous material and fracture healing was simulated as a three-stage process. The results clearly indicate that the application of realistic boundary conditions has a significant effect on the dispersion of guided waves when compared to simplified models in which the bone's surfaces are assumed free.     

Thermal smearing and screening in a strong magnetic field for Dirac materials in comparison with the two dimensional electron liquid

We compute and compare the effects due to a uniform perpendicular magnetic field as well as temperature on the static polarization functions for monolayer graphene (MLG), associated with the Dirac point, with that for the two-dimensional electron liquid (2DEL) with the use of comprehensive numerical calculations. The relevance of our study to the Friedel oscillations for the screening of the potential for a dilute distribution of impurities is reported too. Our results show substantial differences due to screening for the 2DEL and MLG which have not been given adequate attention previously.     

Congruences between the coefficients of the Tate curve via formal groups

Let be the Tate curve with canonical differential, . If the characteristic is , then the Hasse invariant, , of the pair should equal one. If , then calculation of leads to a nontrivial separable relation between the coefficients and . If or , Thakur related and via elementary methods and an identity of Ramanujan. Here, we treat uniformly all characteristics via explicit calculation of the formal group law of . Our analysis was motivated by the study of the invariant which is an infinite Witt vector generalizing the Hasse invariant.

     

The Bellman functions of dyadic-like maximal operators and related inequalities

For each p>1 we precisely evaluate the main Bellman functions associated with the dyadic maximal operator on and the dyadic Carleson imbedding theorem. Actually, we do that in the more general setting of tree-like maximal operators. These provide refinements of the sharp L^p inequalities for those operators. For this we introduce an effective linearization for such maximal operators on an adequate set of functions.     

The inverse conductivity problem via the calculus of functions of bounded variation

In this work, a novel approach for the solution of the inverse conductivity problem from one and multiple boundary measurements has been developed on the basis of the implication of the framework of $BV$ functions. The space of the functions of bounded variation is recommended here as the most appropriate functional space hosting the conductivity profile under reconstruction. For the numerical investigation of the inversion of the inclusion problem, we propose and implement a suitable minimization scheme of an enriched—constructed herein—functional, by exploiting the inner structure of $BV$ space. Finally, we validate and illustrate our theoretical results with numerical experiments.     

Higher-order aggregate networks in the analysis of temporal networks: path structures and centralities

Despite recent advances in the study of temporal networks, the analysis of time-stampednetwork data is still a fundamental challenge. In particular, recent studies have shownthat correlations in the ordering of links crucially alter causaltopologies of temporal networks, thus invalidating analyses based on static,time-aggregated representations of time-stamped data. These findings not only highlight animportant dimension of complexity in temporal networks, but also call for newnetwork-analytic methods suitable to analyze complex systems with time-varying topologies.Addressing this open challenge, here we introduce a novel framework for the study ofpath-based centralities in temporal networks. Studying betweenness,closeness and reach centrality, we first show than an application of these measures totime-aggregated, static representations of temporal networks yields misleading resultsabout the actual importance of nodes. To overcome this problem, we define path-basedcentralities in higher-order aggregate networks, a recently proposedgeneralization of the commonly used static representation of time-stamped data. Using dataon six empirical temporal networks, we show that the resulting higher-order measuresbetter capture the true, temporal centralities of nodes. Our resultsdemonstrate that higher-order aggregate networks constitute a powerful abstraction, withbroad perspectives for the design of new, computationally efficient data mining techniquesfor time-stamped relational data.     

Determination of polychlorinated biphenyls by liquid chromatography–atmospheric pressure photoionization–mass spectrometry

This study presents the atmospheric pressure photoionization (APPI) of high‐chlorinated (five or more chlorine atoms) polychlorinated biphenyls (PCBs) using toluene as dopant, after liquid chromatographic separation. Mass spectra of PCB 101, 118, 138, 153, 180, 199, 206 and 209 were recorded by using liquid chromatography‐APPI‐tandem mass spectrometry (LC‐APPI‐MS/MS) in negative ion full scan mode. Intense peaks appeared at m/z that correspond to [M ? Cl + O]^? ions, where M is the analyte molecule. Furthermore, a detailed strategy, which includes designs of experiments, for the development and optimization of LC‐APPI‐MS/MS methods is described. Following this strategy, a sensitive and accurate method with low instrumental limits of detection, ranging from 0.29 pg for PCB 209 to 8.3 pg for PCB 101 on column, was developed. For the separation of the analytes, a Waters XSELECT HSS T3 (100 mm × 2.1 mm, 2.5 µm) column was used with methanol/water as elution system. This method was applied for the determination of the above PCBs in water samples (surface water, tap water and treated wastewater). For the extraction of PCBs from water samples, a simple liquid–liquid extraction with dichloromethane was used. Method limits of quantification, ranged from 4.8 ng l^?1, for PCB 199, to 9.4 ng l^?1, for PCB 180, and the recoveries ranged from 73%, for PCB 101, to 96%, for PCB 199. The estimated analytical figures were appropriate for trace analysis of high‐chlorinated PCBs in real samples. Copyright © 2014 John Wiley & Sons, Ltd.