Effect of metal cations [Li+, Na+, K+, Be2+, Mg2+, and Ca2+] on the structure of 2‐(3′‐hydroxy‐2′‐pyridyl)benzoxazole: A theoretical investigation

Density functional theory calculations were performed at the B3LYP/6‐311++G(d,p) level to systematically explore the geometrical multiplicity and binding strength for the complexes formed by alkaline and alkaline earth metal cations, viz. Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺, and Ca²⁺ (Mⁿ⁺, hereinafter), with 2‐(3′‐hydroxy‐2′‐pyridyl)benzoxazole. A total of 60 initial structures were designed and optimized, of which 51 optimized structures were found, which could be divided into two different types: monodentate complexes and bidentate complexes. In the cation‐heteroatom complex, bidentate binding is generally stronger than monodentate binding, and of which the bidentate binding with five‐membered ring structure has the strongest interaction. Energy decomposition revealed that the total binding energies mainly come from electrostatic interaction for alkaline metal ion complexes and orbital interaction energy for alkaline earth metal ion complex. In addition, the electron localization function analysis show that only the Be? O and Be? N bond are covalent character, and others are ionic character. © 2012 Wiley Periodicals, Inc.     

Mobility edges and reentrant localization in one-dimensional dimerized non-Hermitian quasiperiodic lattice

The mobility edges and reentrant localization transitions are studied in one-dimensional dimerized lattice with nonHermitian either uniform or staggered quasiperiodic potentials.We find that the non-Hermitian uniform quasiperiodic disorder can induce an intermediate phase where the extended states coexist with the localized ones,which implies that the system has mobility edges.The localization transition is accompanied by the PT symmetry breaking transition.While if the non-Hermitian quasiperiodic disorder is staggered,we demonstrate the existence of multiple intermediate phases and multiple reentrant localization transitions based on the finite size scaling analysis.Interestingly,some already localized states will become extended states and can also be localized again for certain non-Hermitian parameters.The reentrant localization transitions are associated with the intermediate phases hosting mobility edges.Besides,we also find that the non-Hermiticity can break the reentrant localization transition where only one intermediate phase survives.More detailed information about the mobility edges and reentrant localization transitions are presented by analyzing the eigenenergy spectrum,inverse participation ratio,and normalized participation ratio.     

First neutron Bragg-edge imaging experimental results at CSNS

The neutron Bragg-edge imaging is expected to be a new non-destructive energy-resolved neutron imaging technique for quantitatively two-dimensional or three-dimensional visualizing crystallographic information in a bulk material, which could be benefited from pulsed neutron source. Here we build a Bragg-edge imaging system on the General Purpose Powder Diffractometer at the China Spallation Neutron Source. The residual strain mapping of a bent Q235 ferrite steel sample has been achieved with a spectral resolution of 0.15% by the time-of-flight neutron Bragg-edge imaging on this system. The results show its great potential applications in materials science and engineering.     

Quantum communication through chains with diluted disorder

We investigate a single-qubit state transfer protocol along a channel featuring diagonal diluted disorder. In the regime where the source and destination sites are weakly coupled to the channel, we report the possibility of transmitting quantum states with high fidelity as well as establishing end-to-end entanglement in that sort of configuration. We further discuss how the performance of the protocol depends upon the availability of extended states within the disordered channel.     

Many-body localization: An introduction and selected topics

What happens in an isolated quantum system when both disorder and interactions are present? Over the recent years, the picture of a non-thermalizing phase of matter, the many-localized phase, has emerged as a stable solution. We present a basic introduction to the topic of many-body localization, using the simple example of a quantum spin chain that allows us to illustrate several of the properties of this phase. We then briefly review the current experimental research efforts probing this physics. The largest part of this review is a selection of more specialized questions, some of which are currently under active investigation. We conclude by summarizing the connections between many-body localization and quantum simulations.     

Estimating Precision in Functional Images

Abstract

Functional imaging of biologic parameters like in vivo tissue metabolism is made possible by Positron Emission Tomography (PET). Many techniques have been suggested for extracting such images from dynamic time-course sequences of reconstructed PET scans. Quantitating the precision of these estimates is important for drawing inferences on the biologic parameters. Analytic variance formulas are not immediate owing to the nonlinear methods used in extraction. The usual resampling approach is infeasible because each image reconstruction in PET is a computationally demanding solution to a high-dimensional linear inverse problem. We suggest an alternative simulation approach that approximates the distribution of reconstructed PET scans and performs a parametric bootstrap in the imaging domain. Results on a simplified model chosen to match the characteristics of PET reconstruction are very encouraging. Mixture analysis is used to estimate functional images; however, the suggested approach is general enough to extend to other techniques or imaging methods.     

Formulation of Cannabidiol in Colloidal Lipid Carriers

In this study, the general processability of cannabidiol (CBD) in colloidal lipid carriers was investigated. Due to its many pharmacological effects, the pharmaceutical use of this poorly water-soluble drug is currently under intensive research and colloidal lipid emulsions are a well-established formulation option for such lipophilic substances. To obtain a better understanding of the formulability of CBD in lipid emulsions, different aspects of CBD loading and its interaction with the emulsion droplets were investigated. Very high drug loads (>40% related to lipid content) could be achieved in emulsions of medium chain triglycerides, rapeseed oil, soybean oil and trimyristin. The maximum CBD load depended on the type of lipid matrix. CBD loading increased the particle size and the density of the lipid matrix. The loading capacity of a trimyristin emulsion for CBD was superior to that of a suspension of solid lipid nanoparticles based on trimyristin (69% vs. 30% related to the lipid matrix). In addition to its localization within the lipid core of the emulsion droplets, cannabidiol was associated with the droplet interface to a remarkable extent. According to a stress test, CBD destabilized the emulsions, with phospholipid-stabilized emulsions being more stable than poloxamer-stabilized ones. Furthermore, it was possible to produce emulsions with pure CBD as the dispersed phase, since CBD demonstrated such a pronounced supercooling tendency that it did not recrystallize, even if cooled to −60 °C.