bluuebunny/crossref_metadata_2025_split huggingface dataset:
Implementing the HYbrid MAss flux Convection Scheme (HYMACS) in ICON – First idealized tests and adaptions to the dynamical core for local mass sources
Authors: Langguth M. , Kuell V. , Bott A. 
Published: May 2020

AbstractIn this study, the Hybrid MAss flux Convection Scheme (HYMACS) is implemented in the ICOsahedral Non‐hydrostatic (ICON) weather prediction model. In contrast to conventional convection parametrization schemes, the convective up‐ and downdraughts are solely treated as subgrid‐scale processes in HYMACS, whereas the environmental subsidence is passed to the grid‐scale dynamics of the hosting model. It is shown that the operational anisotropic divergence damping in ICON distorts the grid‐scale dynamical response on the net mass transport parametrized by HYMACS. Thus, a revised numerical filter configuration is developed which focuses on both the compatibility to local mass sources (sinks) and the effective suppression of numerical modes inherent from the model's triangular grid. Evaluation of Jablonowski–Williamson dynamical core experiments reveal that the combination of an isotropic second‐order divergence damping with a modified version of the fourth‐order divergence damping outperforms against numerical filters based on diffusion. The obtained results are similar to the operational set‐up indicating just a minor effect on the properties of the dynamical core. Moreover, a series of dry mass lifting experiments with the revised numerical filter confirms its compatability with HYMACS. The distortion of the grid‐scale circulation is removed while gravity waves are still retained despite the potentially degenerative effect of the fourth‐order divergence damping. Analyses of kinetic energy spectra confirm the effective suppression of checkerboard noise for a wide range of different situations. The present study may be understood as a base for future applications of HYMACS with a full cloud model in real‐case studies.
Toward the design of efficient adsorbents for Hg2+ removal: Molecular and thermodynamic insights
Authors: Forgionny Angélica , Acelas Nancy Y. , Jimenez‐Orozco Carlos , Flórez Elizabeth 
Published: May 2020

AbstractA systematic DFT study was performed to evaluate the effect of oxygenated functional groups for Hg2+ adsorption in aqueous systems. This work includes several aspects usually neglected in many current works, namely, ground‐state multiplicity, solvation effects, establishment of thermodynamic parameters, atomic charge transfer, and modeling of infrared spectra. In addition, two carbonaceous models were studied to account for both the effect of the carbonaceous matrix and the oxygenated functional groups on the Hg2+ binding. Adsorption energies indicated that Hg2+ adsorption on the unsaturated model is favored in the following order: phenol > lactone > semiquinone > carboxyl, whereas for the saturated model, the Hg2+ adsorption energy decrease order is: carboxyl > semiquinone > lactone. Thermodynamic parameters confirmed that the adsorption process is spontaneous (unsaturated model), while the infrared spectra provided an insight at the atomic level about the experimentally reported bands. Our results contributed to a deeper understanding of the current experimental information on the effect of the surface functional groups on the Hg2+ adsorption over carbonaceous materials as different active sites can be present on oxygenated carbonaceous materials for metal adsorption. The results also create new ways to improve the performance of adsorption capability of mercury and other pollutants.
Thermal Decomposition Behavior and Thermal Hazard of Benzoyl Peroxide under Different Environmental Conditions
Authors: Tan Yingxin , Xu Yabei , Shang Yiping , Wang Huayu , Li Wenjuan , Cao Weiguo 
Published: May 2020

AbstractThermal decomposition characteristics of benzoyl peroxide (BPO) were preliminary studied by differential scanning calorimetry (DSC), microcalorimeter (C600) and high‐pressure calorimeter (DSC 204 HP). DSC and C600 were used to research the effect of thermal history on the thermal decomposition characteristics of BPO. The time to maximum rate under adiabatic conditions (TMRad) and the self‐accelerating decomposition temperature (SADT) were calculated by combining with the thermal equilibrium equation. The results reveal that the initial decomposition temperature, the highest decomposition temperature and the decomposition completion temperature of BPO increased with the increase of heating rate. The mass scale and thermal history have significant effects on its thermal decomposition. The apparent activation energy of the BPO was calculated by the Kissinger method to be 146.8 kJ mol−1, the apparent activation energy calculated by Friedman method presents that BPO has different apparent activation energy at different stages of the reaction. TD2, TD4, TD8 and TD24 were gained to be 83.5, 80.2, 77.0 and 72.2 °C, respectively. With the increase of the packing quality, the SADT gradually decreased, resulting in a further increased in the risk. To prevent accidents, the initial temperature of BPO should be well governed and massive storage should be avoided.
Exceptional Antioxidant, Non‐Cytotoxic Activity of Integral Lemon Pectin from Hydrodynamic Cavitation
Authors: Nuzzo Domenico , Cristaldi Laura , Sciortino Marzia , Albanese Lorenzo , Scurria Antonino , Zabini Federica , Lino Claudia , Pagliaro Mario , Meneguzzo Francesco , Di Carlo Marta , Ciriminna Rosaria 
Published: May 2020

AbstractLemon pectin extracted along with water‐soluble flavonoids and other phytochemicals from citrus industry's waste lemon peel via hydrodynamic cavitation in water, directly at pre‐industrial scale and further isolated via freeze drying, shows exceptionally high antioxidant and non‐cytotoxic activity. Preliminary investigation indicates also significant antimicrobial activity. These findings open the route to the development of new nutraceutical and healthcare applications of a versatile biopolymer endowed with new functionality, rapidly and conveniently obtained from an abundant by‐product of the agri‐food industry.
Easy Fabrication of Bovine Serum Albumin/Astragalus Membranaceus Oil Microcapsules through a Sonochemical Method
Authors: Wang Xin , Guo Sheng‐Wei , Zhou Yi , Shen Hong‐Fang , Wang Liang , Wang Gu‐Xia 
Published: May 2020

AbstractIn the research, bovine serum albumin/astragalus membranaceus oil (BSA/AM) core‐shell microcapsules were prepared using the sonochemical method. The energy provided by ultrasound was used to initiate the cross‐linking reaction of the sulfhydryl groups of cysteine residue in BSA to form a disulfide bond, thereby encapsulating the core material‐AM. The core‐shell structure and morphology of the BSA/AM microcapsules were confirmed by transmission electron microscopy (TEM) and scanning electron microscopy (SEM), respectively. The microcapsule size was determined by dynamic light scattering (DLS). The composition and loading rate of AM were characterized through Fourier transform infrared spectroscopy (FT‐IR) and thermogravimetric analysis (TGA). The hardness and Young's modulus were measured using nanoindentation. And the release performance of BSA/AM microcapsules was investigated by ultraviolet‐visible spectrophotometer (UV‐Vis). The TEM and SEM results show that the BSA/AM microcapsules are spherical with a narrow size distribution. A core‐shell structure and a smooth microcapsule surface were clearly observed. The DLS results show that the microcapsules size and shell thickness are ca. 300 nm and 40 nm, respectively. The FT‐IR results indicate that the shell was formed by denaturing the cross‐linking of BSA under ultrasonic irradiation conditions. The loading rate of AM, approximately 67.6 %, was calculated by TGA. Based on nanoindentation, the hardness and Young's modulus are 0.0107 GPa and 0.1477 GPa, respectively. In terms of the release performance, all astragalus membranaceus oil can be almost released during the time period of four hours.
Selective Dosimetric Sensing of Hg2+ Ions by Design‐Based Small Molecular Gelator
Authors: Ghosh Sumit , Panja Atanu , Ghosh Kumaresh 
Published: May 2020

AbstractTripodal‐shaped trisaldehydes 1–3 have been designed and synthesized. Of the three trisaldehydes, compound 1 forms gel from DMF‐H2O (1 : 1, v/v) and DMSO‐H2O (1 : 1, v/v). The morphology of the gels is fibrous. Rheological studies reveal that DMF‐H2O gel shows high crossover point than DMSO‐H2O gel indicating its higher strain withstanding capability. Thiol protected compound 4, derived from compound 1, acts as progelator showing non gelation behavior under identical conditions. Specific Hg2+‐induced deprotection of thioacetal in compound 4 results in the formation of precursor aldehyde 1 and encourages sol‐to‐gel conversion in DMF‐H2O (1 : 1, v/v). The Hg2+‐induced gelation involves the dosimetric sensing as established by different spectroscopic techniques. The design of metal‐responsive low molecular weight gelators (LMWGs) involving protection/deprotection of functional groups in gelator's structure is rarely explored in the literature and thus present demonstration attracts attention.
First‐Principles Simulation of Highly Reactive Systems: Immediacy on a Femtosecond Time Scale
Authors: Frank Irmgard , Siekmann Dirk 
Published: May 2020

AbstractUsing Car‐Parrinello molecular dynamics we study the first reaction steps of the decomposition of a nitrogen‐rich molecule and of a mixture of molecular oxygen and molecular hydrogen. Using the simulated‐annealing approach we increase the temperature of the systems till they start to react. Both systems have in common that they react violently and that the precise reaction pathways, respectively the single reaction steps under the chosen conditions are largely unknown. While the first system decomposes completely within some hundred femtoseconds, the latter mixture reacts only partially on this timescale due to entropy. Complex reaction chains involving up to ten hydrogen and oxygen molecules allow for a fast reaction, but require a very specific arrangement. To our knowledge such reaction chains of neutral, stable, ground state molecules were not described before. The hope for a decomposition to nitrogen respectively to water is essentially fulfilled, but side products are observed.
Active Particle Based Selective Transport and Release of Cell Organelles and Mechanical Probing of a Single Nucleus
Authors: Wu Yue , Fu Afu , Yossifon Gilad 
Published: May 2020

AbstractSelf‐propelling micromotors are emerging as a promising microscale tool for single‐cell analysis. The authors have recently shown that the field gradients necessary to manipulate matter via dielectrophoresis can be induced at the surface of a polarizable active (“self‐propelling”) metallo‐dielectric Janus particle (JP) under an externally applied electric field, acting essentially as a mobile floating microelectrode. Here, the application of the mobile floating microelectrode to trap and transport cell organelles in a selective and releasable manner is successfully extended. This selectivity is driven by the different dielectrophoretic (DEP) potential wells on the JP surface that is controlled by the frequency of the electric field, along with the hydrodynamic shearing and size of the trapped organelles. Such selective and directed loading enables purification of targeted organelles of interest from a mixed biological sample while their dynamic release enables their harvesting for further analysis such as gene/RNA sequencing or proteomics. Moreover, the electro‐deformation of the trapped nucleus is shown to be in correlation with the DEP force and hence, can act as a promising label‐free biomechanical marker. Hence, the active carrier constitutes an important and novel ex vivo platform for manipulation and mechanical probing of subcellular components of potential for single cell analysis.
A Murine Oral‐Exposure Model for Nano‐ and Micro‐Particulates: Demonstrating Human Relevance with Food‐Grade Titanium Dioxide
Authors: Riedle Sebastian , Wills John W. , Miniter Michelle , Otter Don E. , Singh Harjinder , Brown Andy P. , Micklethwaite Stuart , Rees Paul , Jugdaohsingh Ravin , Roy Nicole C. , Hewitt Rachel E. , Powell Jonathan J. 
Published: May 2020

AbstractHuman exposure to persistent, nonbiological nanoparticles and microparticles via the oral route is continuous and large scale (1012–1013 particles per day per adult in Europe). Whether this matters or not is unknown but confirmed health risks with airborne particle exposure warns against complacency. Murine models of oral exposure will help to identify risk but, to date, lack validation or relevance to humans. This work addresses that gap. It reports i) on a murine diet, modified with differing concentrations of the common dietary particle, food grade titanium dioxide (fgTiO2), an additive of polydisperse form that contains micro‐ and nano‐particles, ii) that these diets deliver particles to basal cells of intestinal lymphoid follicles, exactly as is reported as a “normal occurrence” in humans, iii) that confocal reflectance microscopy is the method of analytical choice to determine this, and iv) that food intake, weight gain, and Peyer's patch immune cell profiles, up to 18 weeks of feeding, do not differ between fgTiO2‐fed groups or controls. These findings afford a human‐relevant and validated oral dosing protocol for fgTiO2 risk assessment as well as provide a generalized platform for application to oral exposure studies with nano‐ and micro‐particles.
Addressing Nanomaterial Immunosafety by Evaluating Innate Immunity across Living Species
Authors: Boraschi Diana , Alijagic Andi , Auguste Manon , Barbero Francesco , Ferrari Eleonora , Hernadi Szabolcs , Mayall Craig , Michelini Sara , Navarro Pacheco Natividad I. , Prinelli Alessandra , Swart Elmer , Swartzwelter Benjamin J. , Bastús Neus G. , Canesi Laura , Drobne Damjana , Duschl Albert , Ewart Marie‐Ann , Horejs‐Hoeck Jutta , Italiani Paola , Kemmerling Birgit , Kille Peter , Prochazkova Petra , Puntes Victor F. , Spurgeon David J. , Svendsen Claus , Wilde Colin J. , Pinsino Annalisa 
Published: May 2020

AbstractThe interaction of a living organism with external foreign agents is a central issue for its survival and adaptation to the environment. Nanosafety should be considered within this perspective, and it should be examined that how different organisms interact with engineered nanomaterials (NM) by either mounting a defensive response or by physiologically adapting to them. Herein, the interaction of NM with one of the major biological systems deputed to recognition of and response to foreign challenges, i.e., the immune system, is specifically addressed. The main focus is innate immunity, the only type of immunity in plants, invertebrates, and lower vertebrates, and that coexists with adaptive immunity in higher vertebrates. Because of their presence in the majority of eukaryotic living organisms, innate immune responses can be viewed in a comparative context. In the majority of cases, the interaction of NM with living organisms results in innate immune reactions that eliminate the possible danger with mechanisms that do not lead to damage. While in some cases such interaction may lead to pathological consequences, in some other cases beneficial effects can be identified.
Role of Redox‐Inactive Transition‐Metals in the Behavior of Cation‐Disordered Rocksalt Cathodes
Authors: Chen Dongchang , Wu Jinpeng , Papp Joseph K. , McCloskey Bryan D. , Yang Wanli , Chen Guoying 
Published: May 2020

AbstractOwing to the capacity boost from oxygen redox activities, Li‐rich cation‐disordered rocksalts (LRCDRS) represent a new class of promising high‐energy Li‐ion battery cathode materials. Redox‐inactive transition‐metal (TM) cations, typically d0 TM, are essential in the formation of rocksalt phases, however, their role in electrochemical performance and cathode stability is largely unknown. In the present study, the effect of two d0 TM (Nb5+ and Ti4+) is systematically compared on the redox chemistry of Mn‐based model LRCDRS cathodes, namely Li1.3Nb0.3Mn0.4O2 (LNMO), Li1.25Nb0.15Ti0.2Mn0.4O2 (LNTMO), and Li1.2Ti0.4Mn0.4O2 (LTMO). Although electrochemically inactive, d0 TM serves as a modulator for oxygen redox, with Nb5+ significantly enhancing initial charge storage contribution from oxygen redox. Further studies using differential electrochemical mass spectroscopy and resonant inelastic X‐ray scattering reveal that Ti4+ is better in stabilizing the oxidized oxygen anions (On−, 0 < n < 2), leading to a more reversible O redox process with less oxygen gas release. As a result, much improved chemical, structural and cycling stabilities are achieved on LTMO. Detailed evaluation on the effect of d0 TM on degradation mechanism further suggests that proper design of redox‐inactive TM cations provides an important avenue to balanced capacity and stability in this newer class of cathode materials.
Separation of perfluoroalkyl substances by using nonaqueous capillary electrophoresis with conductivity detection
Authors: Lees Heidi , Jõul Piia , Siilak Kristjan , Vaher Merike 
Published: May 2020

AbstractPerfluoroalkyl substances are chemical pollutants whose levels in the environment should be monitored. This work implemented nonaqueous capillary electrophoresis with conductivity detection to achieve separation of perfluoroheptanoic acid, perfluorooctanoic acid, and perfluorooctanesulfonate within 5 min. The mixture of 3‐(N‐morpholino)propanesulfonic acid and triethylamine in acetonitrile/methanol (50:50, v/v) was used as a background electrolyte. The method was linear (coefficients of determination ˃ 0.996) at analyte concentrations ranging from 2 to 20 μM with instrument detection limits varying between 0.30 and 0.75 μM depending on the analyte. The developed method was precise, the relative standard deviation of repeatability (n = 6) and reproducibility (n = 5) were less than 5.8% for the analytes used. The method was applied to the analysis of perfluoroheptanoic acid, perfluorooctanoic acid, and perfluorooctanesulfonate in wastewater samples treated by solid‐phase extraction, which further made it possible to achieve the method detection limits of perfluoroalkyl substances as low as 0.1–0.4 nM. Additionally, the applicability of the novel carbon aerogel‐based solid‐phase extraction and magnetic solid‐phase extraction were tested for the extraction of target compounds. It would be possible to transform the developed method into a portable format for on‐site analysis.
µPIV measurement of the 3D velocity distribution of Taylor droplets moving in a square horizontal channel
Authors: Mießner Ulrich , Helmers Thorben , Lindken Ralph , Westerweel Jerry 
Published: May 2020

Abstract
This paper presents a µPIV measurement of the 3D2C velocity distribution of Taylor droplets moving in a square horizontal microchannel at Ca$$_{\mathrm {c}} = 0.005$$c=0.005 and Re$$_{\mathrm {c}} = 0.051$$c=0.051. We reconstruct the third velocity component and present an accuracy assessment of the reconstruction based on a volume flow balance of the 3D3C velocity field. The velocity field allows the investigation of the 3D flow features such as stagnation regions and the shear rate distribution. The maximum shear rate is located at the entrances and exits of the wall films and at the corner flow (gutter) bypassing the Taylor droplet. The regions of high strain correspond to the cap positions of the Taylor droplets. An experimental data set allows visualization of the streamlines of the velocity distribution on the interface of a Taylor droplet and to directly relate it to the main and secondary vortices of the droplet phase velocity field. The measurement data are provided as a digital resource for the validation of numerical simulation or further assessment.

Graphic abstract
Full-field analysis of gas flow within open-cell foams: comparison of micro-computed tomography-based CFD simulations with experimental magnetic resonance flow mapping data
Authors: Sadeghi Mehrdad , Mirdrikvand Mojtaba , Pesch Georg R. , Dreher Wolfgang , Thöming Jorg 
Published: May 2020

Abstract
Pattern of fluid flow through open-cell foams is important because of its influence on the performance of processes such as filtration, adsorption and heterogeneous catalysis that make use of such foams. So far, however, the experimental verification of velocity profiles obtained by computational fluid dynamics (CFD) simulation was insufficient. Here, the effect of morphology of ceramic foams on local gas flow patterns is observed via the noninvasive magnetic resonance velocimetry (MRV) technique. In order to cross-validate the simulations with the experimental flow mapping results, micro-computed tomography (µCT) data of the entire foams were used for generating the computational network required for 3D CFD simulations of velocity fields within the pores. The results of CFD simulations and MRV measurements of gas flow showed a remarkable agreement with deviations mainly below 10 percent if the whole foam structure was utilized in CFD simulations. The qualitative and quantitative agreement between CFD and MRV results underlines the reliability of CFD simulations that are based on µCT data and underpins the capability of NMR-based measurements for in situ velocity measurements.

Graphic abstract
Biomarkers in newborns with hypoxic-ischemic encephalopathy treated with therapeutic hypothermia
Authors: Michniewicz Barbara , Szpecht Dawid , Sowińska Anna , Sibiak Rafał , Szymankiewicz Marta , Gadzinowski Janusz 
Published: May 2020

Abstract
Purpose
The aim of the presented study was to evaluate the differences between selected biochemical markers in infants with moderate or severe hypoxic-ischemic encephalopathy (HIE) and their impact on patient prognosis.

Methods
A total of 57 cooled newborns were divided into groups according to Sarnat staging of HIE (A, moderate vs. B, severe). The differences between groups were evaluated depending on the mode of delivery, pregnancy and labor complications, gestational age at birth, birth weight, and Apgar score at 1.3 and 5 min. The differences in biochemical biomarkers of HIE (pH, base excess, serum lactate) as well as biomarkers of hepatic injury (aspartate transaminase, (AST), alanine transaminase (ALT), prothrombin time (PT), and activated partial thromboplastin time (APTT)), kidney failure (creatinine, urea), myocardial injury (troponin T (TnT)), levels of fibrinogen, and platelet counts were also examined. Univariate Kaplan-Meier method was used for survival analyses.

Results
The biomarker levels in severe HIE newborns compared with moderate were as follows: pH (7.10 vs. 6.99), serum lactate (22.50 vs. 17.00 mg/dL), AST (109.50 vs. 270.55 IU/L), ALT (27.30 vs. 108.05 IU/L), PT (17.00 vs. 44.20 s), APTT (47.75 vs. 47.90 s), TnT (0.22 vs. 0.85 ng/mL), creatinine (0.68 vs. 1.15 mg/dL), urea (44.55 vs. 73.30 mg/dL), and fibrinogen (1.65 vs. 1.90 mg/dL). Survival analyses showed significantly reduced survival for severe HIE infants (75%) vs. moderate HIE (100%).

Conclusion
In conclusion, the severity of HIE can be evaluated based on selected markers; however, their levels do not correspond with future prognosis of newborns.