Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies.

In this paper, benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarization propagator approximation (SOPPA) description with a short-range density functional theory description based on the Perdew-Burke-Ernzerhof (PBE) functional. The excitation energies are investigated for 132 singlet states and 71 triplet states across 28 medium-sized organic molecules. The results show that overall SOPPA-srPBE always performs better than PBE and that SOPPA-srPBE performs better than SOPPA for singlet states, but slightly worse than SOPPA for triplet states when CC3 results are the reference values.

Photon-Counting Detector CT With Denoising for Imaging of the Osseous Pelvis at Low Radiation Doses: A Phantom Study.

BACKGROUND. Photon-counting detector (PCD) CT may allow lower radiation doses than used for conventional energy-integrating detector (EID) CT, with preserved image quality. OBJECTIVE. The purpose of this study was to compare PCD CT and EID CT, reconstructed with and without a denoising tool, in terms of image quality of the osseous pelvis in a phantom, with attention to low radiation doses. METHODS. A pelvic phantom comprising human bones in acrylic material mimicking soft tissue underwent PCD CT and EID CT at various tube potentials and radiation doses ranging from 0.05 to 5.00 mGy. Additional denoised reconstructions were generated using a commercial tool. Noise was measured in the acrylic material. Two readers performed independent qualitative assessments that entailed determining the denoised EID CT reconstruction with the lowest acceptable dose and then comparing this reference reconstruction with PCD CT reconstructions without and with denoising, using subjective Likert scales. RESULTS. Noise was lower for PCD CT than for EID CT. For instance, at 0.05 mGy and 100 kV with tin filter, noise was 38.4 HU for PCD CT versus 48.8 HU for EID CT. Denoising further reduced noise; for example, for PCD CT at 100 kV with tin filter at 0.25 mGy, noise was 19.9 HU without denoising versus 9.7 HU with denoising. For both readers, lowest acceptable dose for EID CT was 0.10 mGy (total score, 11 of 15 for both readers). Both readers somewhat agreed that PCD CT without denoising at 0.10 mGy (reflecting reference reconstruction dose) was relatively better than the reference reconstruction in terms of osseous structures, artifacts, and image quality. Both readers also somewhat agreed that denoised PCD CT reconstructions at 0.10 mGy and 0.05 mGy (reflecting matched and lower doses, respectively, with respect to reference reconstruction dose) were relatively better than the reference reconstruction for the image quality measures. CONCLUSION. PCD CT showed better-quality images than EID CT when performed at the lowest acceptable radiation dose for EID CT. PCD CT with denoising yielded better-quality images at a dose lower than lowest acceptable dose for EID CT. CLINICAL IMPACT. PCD CT with denoising could facilitate lower radiation doses for pelvic imaging.

Rigorous pH measurement in non-aqueous solution: measurement method and reference values in ethanol.

The recently introduced unified pH ([Formula: see text]) concept enables rigorous pH measurements in non-aqueous and mixed media while at the same time maintaining comparability to the conventional aqueous pH scale. However, its practical application is hindered by a shortage of reference [Formula: see text] values. In order to improve this situation, the European Metrology Research Project (EMPIR) UnipHied ("Realisation of a UnipHied pH scale") launched an interlaboratory comparison among highly experienced electrochemistry expert laboratories to assign the first such reference [Formula: see text] values by adopting an extensive statistical treatment of the reported measurement data: to phosphate buffer in water-ethanol mixture (50 wt% of ethanol) and ammonium formate buffer in pure ethanol. Two different measurement setups - one capable of being easily adopted in industrial applications - have been used to demonstrate the robustness of [Formula: see text] measurement. This is an important step towards wider adoption of the [Formula: see text] concept in practice, like liquid chromatography, biofuels analysis and electrocatalysis.

Memory-friendly fixed-point iteration method for nonlinear surface mode oscillations of acoustically driven bubbles: from the perspective of high-performance GPU programming.

A fixed-point iteration technique is presented to handle the implicit nature of the governing equations of nonlinear surface mode oscillations of acoustically excited microbubbles. The model is adopted from the theoretical work of Shaw [1], where the dynamics of the mean bubble radius and the surface modes are bi-directionally coupled via nonlinear terms. The model comprises a set of second-order ordinary differential equations. It extends the classic Keller-Miksis equation and the linearized dynamical equations for each surface mode. Only the implicit parts (containing the second derivatives) are reevaluated during the iteration process. The performance of the technique is tested at various parameter combinations. The majority of the test cases needs only a single reevaluation to achieve 10-9 error. Although the arithmetic operation count is higher than the Gauss elimination, due to its memory-friendly matrix-free nature, it is a viable alternative for high-performance GPU computations of massive parameter studies.

Protective Effects of PACAP in a Rat Model of Diabetic Neuropathy.

Pituitary adenylate cyclase-activating peptide (PACAP) is a neuropeptide with a widespread occurrence and diverse effects. PACAP has well-documented neuro- and cytoprotective effects, proven in numerous studies. Among others, PACAP is protective in models of diabetes-associated diseases, such as diabetic nephropathy and retinopathy. As the neuropeptide has strong neurotrophic and neuroprotective actions, we aimed at investigating the effects of PACAP in a rat model of streptozotocin-induced diabetic neuropathy, another common complication of diabetes. Rats were treated with PACAP1-38 every second day for 8 weeks starting simultaneously with the streptozotocin injection. Nerve fiber morphology was examined with electron microscopy, chronic neuronal activation in pain processing centers was studied with FosB immunohistochemistry, and functionality was assessed by determining the mechanical nociceptive threshold. PACAP treatment did not alter body weight or blood glucose levels during the 8-week observation period. However, PACAP attenuated the mechanical hyperalgesia, compared to vehicle-treated diabetic animals, and it markedly reduced the morphological signs characteristic for neuropathy: axon-myelin separation, mitochondrial fission, unmyelinated fiber atrophy, and basement membrane thickening of endoneurial vessels. Furthermore, PACAP attenuated the increase in FosB immunoreactivity in the dorsal spinal horn and periaqueductal grey matter. Our results show that PACAP is a promising therapeutic agent in diabetes-associated complications, including diabetic neuropathy.

Unified pH Measurements of Ethanol, Methanol, and Acetonitrile, and Their Mixtures with Water.

Measurement of pH in aqueous-organic mixtures with different compositions is of high importance in science and technology, but it is, at the same time, challenging both from a conceptual and practical standpoint. A big part of the difficulty comes from the fundamental incomparability of conventional pH values between solvents (spH, solvent-specific scales). The recent introduction of the unified pH (pHabs) concept opens up the possibility of measuring pH, expressed as pHabsH2O, in a way that is comparable between solvent, and, thereby, removing the conceptual problem. However, practical issues remain. This work presents the experience of the authors with measuring pHabsH2O values in mixtures of methanol, ethanol, and acetonitrile, with water, but without the presence of buffers or other additives. The aim was to assigned pHabsH2O values to solvent-water mixtures using differential potentiometry and the 'pHabs-ladder' method. Measurements were made of the potential difference between glass electrodes immersed in different solutions, separated by an ionic liquid salt bridge. Data were acquired for a series of solutions of varying solvent content. This work includes experiences related to: a selection of commercial electrodes, purity of starting material, and comparability between laboratories. Ranges of pHabsH2O values for selected compositions of solvent-water mixtures are presented.

Simulation and Modeling of Novel Electronic Device Architectures with NESS (Nano-Electronic Simulation Software): A Modular Nano TCAD Simulation Framework.

The modeling of nano-electronic devices is a cost-effective approach for optimizing the semiconductor device performance and for guiding the fabrication technology. In this paper, we present the capabilities of the new flexible multi-scale nano TCAD simulation software called Nano-Electronic Simulation Software (NESS). NESS is designed to study the charge transport in contemporary and novel ultra-scaled semiconductor devices. In order to simulate the charge transport in such ultra-scaled devices with complex architectures and design, we have developed numerous simulation modules based on various simulation approaches. Currently, NESS contains a drift-diffusion, Kubo-Greenwood, and non-equilibrium Green's function (NEGF) modules. All modules are numerical solvers which are implemented in the C++ programming language, and all of them are linked and solved self-consistently with the Poisson equation. Here, we have deployed some of those modules to showcase the capabilities of NESS to simulate advanced nano-scale semiconductor devices. The devices simulated in this paper are chosen to represent the current state-of-the-art and future technologies where quantum mechanical effects play an important role. Our examples include ultra-scaled nanowire transistors, tunnel transistors, resonant tunneling diodes, and negative capacitance transistors. Our results show that NESS is a robust, fast, and reliable simulation platform which can accurately predict and describe the underlying physics in novel ultra-scaled electronic devices.

Dual-Energy Low-keV or Single-Energy Low-kV CT for Endoleak Detection?: A 6-Reader Study in an Aortic Aneurysm Phantom.

OBJECTIVES: The aim of this study was to compare image quality, conspicuity, and endoleak detection between single-energy low-kV images (SEIs) and dual-energy low-keV virtual monoenergetic images (VMIs+) in computed tomography angiography of the aorta after endovascular repair. MATERIALS AND METHODS: An abdominal aortic aneurysm phantom simulating 36 endoleaks (2 densities; diameters: 2, 4, and 6 mm) in a medium- and large-sized patient was used. Each size was scanned using single-energy at 80 kVp (A) and 100 kVp (B), and dual-energy at 80/Sn150kVp for the medium (C) and 90/Sn150kVp for the large size (D). VMIs+ at 40 keV and 50 keV were reconstructed from protocols C and D. Radiation dose was 3 mGy for the medium and 6 mGy for the large size. Objective image quality and normalized noise power spectrum were determined. Subjective image quality, conspicuity, and sensitivity for endoleaks were independently assessed by 6 radiologists. Sensitivity was compared using Marascuilo procedure and Fisher exact test. Conspicuities were compared using Wilcoxon-matched pairs test, analysis of variance, and Tukey test. RESULTS: The contrast-to-noise-ratio of the aorta was significantly higher for VMI+ compared with SEI (P < 0.001). Noise power spectrum showed a higher noise magnitude and coarser texture in VMI+. Subjective image quality and overall conspicuity was lower for VMI+ compared with SEI (P < 0.05). Sensitivity for endoleaks was overall higher in the medium phantom for SEI (60.9% for A, 62.2% for B) compared with VMI+ (54.2% for C, 49.3% for D) with significant differences between protocols B and D (P < 0.05). In the large phantom, there was no significant difference in sensitivity among protocols (P = 0.79), with highest rates for protocols B (31.4%) and C (31.7%). CONCLUSIONS: Our study indicates that low-keV VMI+ results in improved contrast-to-noise-ratio of the aorta, whereas noise properties, subjective image quality, conspicuity, and sensitivity for endoleaks were overall superior for SEI.

A Multi-Method Simulation Toolbox to Study Performance and Variability of Nanowire FETs.

An in-house-built three-dimensional multi-method semi-classical/classical toolbox has been developed to characterise the performance, scalability, and variability of state-of-the-art semiconductor devices. To demonstrate capabilities of the toolbox, a 10 nm gate length Si gate-all-around field-effect transistor is selected as a benchmark device. The device exhibits an off-current (I OFF) of 0 . 03 µA/µm, and an on-current (I ON) of 1770 µA/µm, with the I ON / I OFF ratio 6 . 63 × 10 4, a value 27 % larger than that of a 10 . 7 nm gate length Si FinFET. The device SS is 71 mV/dec, no far from the ideal limit of 60 mV/dec. The threshold voltage standard deviation due to statistical combination of four sources of variability (line- and gate-edge roughness, metal grain granularity, and random dopants) is 55 . 5 mV, a value noticeably larger than that of the equivalent FinFET (30 mV). Finally, using a fluctuation sensitivity map, we establish which regions of the device are the most sensitive to the line-edge roughness and the metal grain granularity variability effects. The on-current of the device is strongly affected by any line-edge roughness taking place near the source-gate junction or by metal grains localised between the middle of the gate and the proximity of the gate-source junction.

Modelling of nanoscale multi-gate transistors affected by atomistic interface roughness.

Interface roughness scattering (IRS) is one of the major scattering mechanisms limiting the performance of non-planar multi-gate transistors, like Fin field-effect transistors (FETs). Here, two physical models (Ando's and multi-sub-band) of electron scattering with the interface roughness induced potential are investigated using an in-house built 3D finite element ensemble Monte Carlo simulation toolbox including parameter-free 2D Schrödinger equation quantum correction that handles all relevant scattering mechanisms within highly non-equilibrium carrier transport. Moreover, we predict the effect of IRS on performance of FinFETs with realistic channel cross-section shapes with respect to the IRS correlation length (Λ) and RMS height ([Formula: see text]). The simulations of the n-type SOI FinFETs with the multi-sub-band IRS model shows its very strong effect on electron transport in the device channel compared to the Ando's model. We have also found that the FinFETs are strongly affected by the IRS in the ON-region. The limiting effect of the IRS significantly increases as the Fin width is reduced. The FinFETs with [Formula: see text] channel orientation are affected more by the IRS than those with the [Formula: see text] crystal orientation. Finally, Λ and [Formula: see text] are shown to affect the device performance similarly. A change in values by 30% (Λ) or [Formula: see text] ([Formula: see text]) results in an increase (decrease) of up to [Formula: see text] in the drive current.

Rheology of dense granular flows for elongated particles.

We study the rheology of dense granular flows for frictionless spherocylinders by means of 3D numerical simulations. As in the case of spherical particles, the effective friction µ is an increasing function of the inertial number I, and we systematically investigate the dependence of µ on the particle aspect ratio Q, as well as that of the normal stress differences, the volume fraction, and the coordination number. We show in particular that the quasistatic friction coefficient is nonmonotonic with Q: from the spherical case Q=1, it first sharply increases, reaches a maximum around Q≃1.05, and then gently decreases until Q=3, passing its initial value at Q≃2. We provide a microscopic interpretation for this unexpected behavior through the analysis of the distribution of dissipative contacts around the particles: as compared to spheres, slightly elongated grains enhance contacts in their central cylindrical band, whereas at larger aspect ratios particles tend to align and dissipate by preferential contacts at their hemispherical caps.

[Indications and practice of enteral nutrition]. / Az enteralis táplálás indikációi és gyakorlata.

Malnutrition in hospitalised patients has a significant and disadvantageous impact on treatment outcome. If possible, enteral nutrition with an energy/protein-balanced nutrient should be preferred depending on the patient's condition, type of illness and risk factors. The aim of the nutrition therapy is to increase the efficacy of treatment and shorten the length of hospital stay in order to ensure rapid rehabilitation. In the present review the authors summarize the most important clinical and practical aspects of enteral nutrition therapy.

Molecular mechanisms underlying the Nephroprotective effects of PACAP in diabetes.

Diabetic nephropathy is the leading cause of end-stage renal failure and accounts for 30-40 % of patients entering renal transplant programmes. The nephroprotective effects of the neuropeptide pituitary adenylate cyclase-activating polypeptide (PACAP38) against diabetes have been shown previously, but the molecular mechanisms responsible for these effects remain unknown. In the present study, we showed that PACAP treatment counteracted the diabetes-induced increase in the level of the proapoptotic pp38MAPK and cleaved caspase-3 and also decreased the p60 subunit of NFκB. The examined antiapoptotic factors, including pAkt and pERK1/2, showed a slight increase in the diabetic kidneys, while PACAP treatment resulted in a notable elevation of these proteins. PCR and Western blot revealed the downregulation of fibrotic markers, like collagen IV and TGF-ß1 in the kidney. PACAP treatment resulted in increased expression of the antioxidant glutathione. We conclude that the nephroprotective effect of PACAP in diabetes is, at least partly, due to its antiapoptotic, antifibrotic and antioxidative effect in addition to the previously described antiinflammatory effect.

[The relationship between selenium and gastrointestinal inflammatory diseases]. / A szelén és az emésztorendszer gyulladásos betegségeinek kapcsolata.

The cell-membrane toxicity of reactive oxygen and nitrogen species (RONS) plays an increasing role in the pathomechanism of gastrointestinal tract diseases. Trace elements are important parts of antioxidant protecting system, especially the selenium (Se), which, in the form of glutathione peroxidase contributes to the immunity of the gut (GALT). Due to the absorptional disorders and consequent malnutrition observed in the course of inflammatory bowel diseases (IBD) an important role is associated with nutritional therapy, including energy-, protein- and trace element-support. Human studies show, that IBD is mostly accompanied by lower serum Se concentrations, reduced antoxidant and increased proinflammatory activity. Adequate Se-replacement may reduce the severity of organ failure and infections, but not mortality. However, it is encouraging that in animal studies obvious preventive effect of Se has been found on IBD and chronic inflammation induced colon cancer .

Hepatobiliary response in postoperative lipid therapy in gastrointestinal surgery.

BACKGROUND/AIMS: Intravenous lipid emulsions may contribute to the development of total parenteral nutrition (TPN)--induced hepatobiliary complications. METHODS: In a prospective, randomised setting the authors compared the short-term hepatic effects of medium-chain triglycerides/short-chain triglycerides (MCT/LCT) physical mixture with a four-component intravenous (i.v.) lipid emulsion (LCT, MCT, Olive-oil and Fish-oil) in patients undergoing elective gastrointestial surgery during the early postoperative period. RESULTS: The authors demonstrated that total and conjugated bilirubin, alkaline phosphatase, alanine aminotransferase, aspartate amino transferase and cholinesterase did not change significantly during the 5-days observation period. In contrast to this, gamma-glutamyl transferase (GGT) activity increased by 2,4 times during 5-days therapy with the lipid emulsions mentioned above (SMOF lipid: 21,9 to 52,9 U/L, Lipofundin: from 32,5 to 79,6 U/L). CONCLUSION: during a 4-days administration hepatic effect of the intravenous lipid emulsions did not differ significantly. The changes in enzyme levels confirm the cholestatic type of hepatobiliary deviations without clinical impact on short-term TPN therapy.

The evolutionary consequences of plasticity in host-pathogen interactions.

Interactions between individuals such as hosts and pathogens are often characterized by substantial phenotypic plasticity. Pathogens sometimes alter their exploitation strategies in response to defensive strategies adopted by their host and vice versa. Nevertheless, most game-theoretic models developed to explain the evolution of pathogen and host characteristics assume that no such plasticity occurs. Allowing for phenotypic plasticity in these models is difficult because one must focus on the evolution of pathogen and host reaction norms, and then allow for the potentially indefinite reciprocal changes in pathogen and host behaviour that occur during an infection as a result of their interacting reaction norms. Here, we begin to address these issues for a simple host-pathogen system in which the pathogen exhibits a level of virulence and the host exhibits a level of immune clearance. We find, quite generally, that plasticity promotes the evolution of higher levels of cooperation, in this case leading to reduced levels of both virulence and clearance.