bluuebunny/crossref_metadata_2025 huggingface dataset:
Analytical representation and efficient computation of the effective conductivity of two‐phase composite materials
Authors: Roy R. Valéry
Published: April 2022

Many engineered materials display ordered or disordered microstructures. Such materials exhibit transport properties which are unmatched by their single‐phase homogeneous counterparts. These properties are obtained by the mixture of two or more phases typically characterized by a large contrast in their properties. For the development of these materials, it is critical to develop a robust computational framework in order to provide a fundamental understanding of how microstructure affects performance. This hinges on predicting their macroscopic properties, given the constitutive laws and spatial distribution of their constituents. To this end, this work presents a computational framework based on formulating periodic conduction transport problems in terms of boundary integral equations whose kernel is expressed in terms of Weierstrass zeta‐function. The components of the effective conductivity tensor are then sought in the form of power series expansions of a conductivity contrast parameter. To accelerate their convergence, these expansions are transformed into Padé approximants. Presently restricted to the case of two‐dimensional, two‐phase microstructures, this framework is shown to yield accurate results over the entire range of the contrast parameter. Representation of the kernel as a lattice sum allows the use the fast multipole method, thereby making computations significantly more efficient.
Surface modification of graphene oxide for preparing self‐healing nanocomposite hydrogels
Authors: Çeper Ezgi B. , Su Esra , Okay Oguz , Güney Orhan
Published: April 2022

In this work, graphene oxide (GO) and vinyl modified GO (V‐GO)‐based nanocomposite hydrogels with improved mechanical property and self‐healing ability have been synthesized and characterized. GO first was synthesized by modified Hummer's method using graphite powder and then functionalized with vinyl groups by using (3‐mercaptopropyl) trimethoxysilane (MPTS) via silanization method. The GO and V‐GO nanoparticles were characterized by FT‐IR, UV–vis spectroscopy, SEM, and dynamic light scattering technique (DLS). Hydrogels were obtained by in‐situ free‐radical polymerizations of acrylamide (AAm) and [3‐(methacryloylamino)propyl] trimethylammonium chloride (MAPTAC) monomers in the presence of GO and V‐GO nanoparticles. The effects of the amount of GO and V‐GO on the gelation profile and viscoelastic characteristics of the hydrogels were studied. The pH‐responsive action, swelling behavior, and swelling kinetics of the hydrogels with various GO and V‐GO contents were also evaluated. The mechanical performance of nanocomposite cationic hydrogels prepared with GO and V‐GO nanosheets was compared to the neat AAm‐MAPTAC hydrogels. The self‐healing ability of the hydrogels were elucidated as a function of the amount of GO and V‐GO nanosheets bound to the polymer network by physical interactions and chemical cross‐links, respectively.
Characterization methods for strain‐induced damage in polypropylene
Authors: Wiener Johannes , Preissegger Florian , Plank Bernhard , Arbeiter Florian , Kolednik Otmar , Pinter Gerald
Published: April 2022

Various methods are used to characterize the deterioration of mechanical properties in polymers. The focus is set on distinguishing between time‐dependent and irreversible damage in two different grades of polypropylene. First, digital image correlation is utilized to capture the stress–strain behavior during monotonic tensile tests. Changes in specimen volume are recorded throughout the experiment and serve as an indicator for crazes and voids. However, the elastic modulus, E, cannot be monitored throughout the entire experiment. Further analysis is performed in the form of cyclic load–unload tests. E and the residual strain, εres, as a function of the applied strain, εappl, are obtained for each cycle. Results show that E primarily suffers from the time‐dependent behavior of the tested polymers in this case. Subsequently, an alternative technique is applied, where specimens are prestrained and then allowed to relax. In the following dynamic mechanical analysis, viscoelastic effects can be avoided. Considerations on the onset and evolution of damage are made. Ultimately, these results are confirmed through microcomputed tomography, where the shapes and densities of defects are captured in high resolution.
Comparison between simulation and conventional training: Expanding the concept of social fidelity
Authors: Sardar Abdullah , Garaniya Vikram , Anantharaman Mohan , Abbassi Rouzbeh , Khan Faisal
Published: April 2022

Daily operations onboard ships are very challenging due to man–machine interactions. To improve daily operational safety and to prevent losses due to machinery breakdown, effective risk management techniques need to be developed, considering various operational and environmental factors affecting the seafarers' performance. The current study explains the comparison between simulation and conventional classroom training to enhance safety in maritime operations in compromised environments. The contribution of this study lies in introducing the concept of social fidelity in simulator‐based training. This study bridges the gap between computer technology and collaborative learning activities in simulator‐based training. The result obtained through the simulation improves marine engineers' training and enhances the reliability of marine engines. This paper concludes by proposing a set of recommendations for the future design of simulator‐based training for marine engineers.
Eliciting judgements about dependent quantities of interest: The SHeffield ELicitation Framework extension and copula methods illustrated using an asthma case study
Authors: Holzhauer Björn , Hampson Lisa V. , Gosling John Paul , Bornkamp Björn , Kahn Joseph , Lange Markus R. , Luo Wen‐Lin , Brindicci Caterina , Lawrence David , Ballerstedt Steffen , O'Hagan Anthony
Published: April 2022

Pharmaceutical companies regularly need to make decisions about drug development programs based on the limited knowledge from early stage clinical trials. In this situation, eliciting the judgements of experts is an attractive approach for synthesising evidence on the unknown quantities of interest. When calculating the probability of success for a drug development program, multiple quantities of interest—such as the effect of a drug on different endpoints—should not be treated as unrelated. We discuss two approaches for establishing a multivariate distribution for several related quantities within the SHeffield ELicitation Framework (SHELF). The first approach elicits experts' judgements about a quantity of interest conditional on knowledge about another one. For the second approach, we first elicit marginal distributions for each quantity of interest. Then, for each pair of quantities, we elicit the concordance probability that both lie on the same side of their respective elicited medians. This allows us to specify a copula to obtain the joint distribution of the quantities of interest. We show how these approaches were used in an elicitation workshop that was performed to assess the probability of success of the registrational program of an asthma drug. The judgements of the experts, which were obtained prior to completion of the pivotal studies, were well aligned with the final trial results.
Pulmonary endothelial NEDD9 and the prothrombotic pathophenotype of acute respiratory distress syndrome due to SARS‐CoV‐2 infection
Authors: Alba George A. , Samokhin Andriy O. , Wang Rui‐Sheng , Wertheim Bradley M. , Haley Kathleen J. , Padera Robert F. , Vargas Sara O. , Rosas Ivan O. , Hariri Lida P. , Shih Angela , Thompson Boyd Taylor , Mitchell Richard N. , Maron Bradley A.
Published: April 2022

The pathobiology of in situ pulmonary thrombosis in acute respiratory distress syndrome (ARDS) due to severe acute respiratory syndrome coronavirus‐2 (SARS‐CoV‐2) infection is incompletely characterized. In human pulmonary artery endothelial cells (HPAECs), hypoxia increases neural precursor cell expressed, developmentally downregulated 9 (NEDD9) and induces expression of a prothrombotic NEDD9 peptide (N9P) on the extracellular plasma membrane surface. We hypothesized that the SARS‐CoV‐2–ARDS pathophenotype involves increased pulmonary endothelial N9P. Paraffin‐embedded autopsy lung specimens were acquired from patients with SARS‐CoV‐2–​​​​​​ARDS (n = 13), ARDS from other causes (n = 10), and organ donor controls (n = 5). Immunofluorescence characterized the expression of N9P, fibrin, and transcription factor 12 (TCF12), a putative binding target of SARS‐CoV‐2 and known transcriptional regulator of NEDD9. We performed RNA‐sequencing on normal HPAECs treated with normoxia or hypoxia (0.2% O2) for 24 h. Immunoprecipitation‐liquid chromatography‐mass spectrometry (IP‐LC‐MS) profiled protein–protein interactions involving N9P relevant to thrombus stabilization. Hypoxia increased TCF12 messenger RNA significantly compared to normoxia in HPAECs in vitro (+1.19‐fold, p = 0.001; false discovery rate = 0.005), and pulmonary endothelial TCF12 expression was increased threefold in SARS‐CoV‐2–ARDS versus donor control lungs (p < 0.001). Compared to donor controls, pulmonary endothelial N9P‐fibrin colocalization was increased in situ in non‐SARS‐CoV‐2–ARDS and SARS‐CoV‐2–ARDS decedents (3.7 ± 1.2 vs. 10.3 ± 3.2 and 21.8 ± 4.0 arb. units, p < 0.001). However, total pulmonary endothelial N9P was increased significantly only in SARS‐CoV‐2–ARDS versus donor controls (15 ± 4.2 vs. 6.3 ± 0.9 arb. units, p < 0.001). In HPAEC plasma membrane isolates, IP‐LC‐MS identified a novel protein–protein interaction between NEDD9 and the β3‐subunit of the αvβ3‐integrin, which regulates fibrin anchoring to endothelial cells. In conclusion, lethal SARS‐CoV‐2–ARDS is associated with increased pulmonary endothelial N9P expression and N9P‐fibrin colocalization in situ. Further investigation is needed to determine the pathogenetic and potential therapeutic relevance of N9P to the thrombotic pathophenotype of SARS‐CoV‐2–ARDS.
Construction and Photoluminescence Properties of a Three‐Dimensional CdII Coordination Polymer Based on 2,5‐Di(4‐carboxy‐phenylthio) Terephthalic acid, 1,2‐Di(pyridin‐4‐yl)diazene
Authors: Zhou Shi‐Yi , Liu Wenlong , Tang Ru‐Ling
Published: April 2022

In recent years, metal‐organic frameworks composed of polydentate carboxylic acid esters and pyridyl ligands have attracted much attention because these ligands can adopt a variety of coordination modes to form crystalline products exhibiting interesting structures and various properties. A new cadmium(II) metal‐organic framework (MOF), poly[[half[μ5‐2,5‐di(4‐carboxy‐phenylthio) terephthalic acid‐κ5O1#3 : O2#3 : O3#2 : O4 : O4#2]][μ2‐1,2‐di(pyridin‐4‐yl)diazene‐κ2N1 : N4#1]cadmium(II)], namely [Cd(C22H10O8S2)0.5(C10H10N4)]n or [Cd(PSTP)0.5(4‐DiPyDz)]n, is constructed from CdII ions, 2,5‐di(4‐carboxy‐phenylthio) terephthalic acid (H4PSTP) and 1,2‐di(pyridin‐4‐yl)diazene (4‐DiPyDz) ligands under solvothermal conditions. The title compound was structurally characterized by single crystal X‐ray diffraction analysis, elemental analysis, powder X‐ray diffraction and IR spectroscopy. This structure indicates that in situ reduction of 4‐DiPyDz occurs during synthesis, containing a CdII center, a primary ligand H4PSTP and an ancillary ligand 4‐DiPyDz in one asymmetric unit. Thermal stability, solid state photoluminescence, and the ability to detect small organic molecules as fluorescent probes have also been investigated.
Green Synthesis of Novel Triazolothiadiazine‐Coumarins Catalyzed by Agro Waste Extract: An Approach towards In‐Silico and In‐Vitro Anti‐Fungal Activity
Authors: Hoolageri Swati R. , Nesaragi Aravind R. , Kamble Ravindra R. , Dixit Shruti , Vootla Shyamkumar , Joshi Shrinivas D. , Shaikh Sabakauser J.
Published: April 2022

A green, commodious, immensely versatile synthetic route for agro waste extract WELPSA catalyzed cyclocondensation of biologically active triazolothiadiazine‐coumarin hybrid derivatives has been studied. A proficient synthesis offused heterocycles 9 i–wvia dehydrative condensation with cyclization of4‐((4‐amino‐5‐mercapto‐4H‐1,2,4‐triazol‐3‐yl)methyl)‐2‐aryl‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐one (5 a‐‐c) and substituted bromoacyl coumarins (8 d‐‐h)has been incorporated in presence of different catalysts including WELPSA, a green catalyst. The in silico docking studies of these previously unknown compounds revealed favorable C score and Chemscore values and the in vitro antifungal assay against three fungal strains showed excellent to good activity.
Preparation of ZnCo2O4 Nanosheets Coated on evenly arranged and fully separated Nanowires with high capacitive and photocatalytic properties by a One‐Step Low‐Temperature Water bath method
Authors: Wang Jing , Wang Gang , Wang Shen , Hao Jian , Liu Baosheng
Published: April 2022

In this paper, ZnCo2O4 nanosheets coated on nanowires were fabricated by one‐step low‐temperature water bath thermal method. The length of the as‐prepared evenly arranged and fully separated nanowires were about 2–4 um. Through cyclic voltammetry, charge‐discharge, and other electrochemical testing methods, it is found that the structures have an excellent specific capacity and cyclic stability. At the current density of 3 A/g, the specific capacity of the structure reaches 1890 F/g and the cyclic stability of the material reaches 96.1 % after 10000 cycles at 5 A/g current density. Under the condition of the high current density of 5 A/g, the specific capacity of the ZnCo2O4//CNTs asymmetric devices is up to 180 F/g, and the cyclic stability for 10000 times is up to 97.14 %. In addition, the photocatalytic properties of the as‐prepared materials were also studied, and the results show that the degradation efficiency is very good. This work provides a new strategy for preparing ZnCo2O4 materials with excellent electrode materials for supercapacitor and photocatalyst.
Upper echelons and intra‐organizational learning: How executive narcissism affects knowledge transfer among business units
Authors: Liu Xin , Zhang Lin , Gupta Abhinav , Zheng Xiaoming , Wu Changqi
Published: April 2022

Research Summary

What affects organizational units' propensity to learn from each other? Extending the insights of upper echelons theory to the business unit level, we examine the relationship between executive narcissism and inter‐unit knowledge transfer. We predict that the narcissism of executives heading business units is negatively related to a unit's receptivity to knowledge emanating from other units. We further theorize that the effect of narcissism is reduced when there is high environmental complexity or dynamism as these challenging situations provide narcissists an excuse for external learning. Conversely, the effect is amplified when high perceived inter‐unit competition enhances narcissists' distinctiveness‐seeking tendencies. Using a two‐wave, multisource survey design and collecting primary data from 118 business units of a headhunting company in China, we find strong support for hypotheses.

Managerial Summary

Knowledge transfer among business units inside a multi‐unit firm is beneficial to firm performance but is never easy. Our research suggests that narcissistic executives are likely to impede inter‐unit knowledge transfer, because their sense of superiority may lead them to overestimate the value of internal knowledge and underestimate the value of external knowledge. This tendency is dampened in complex and dynamic environment which give narcissists an excuse for external learning. Conversely, this tendency is amplified by high inter‐unit competition which motivates narcissists to seek distinctiveness with other units. Thus, when seeking to promote inter‐unit knowledge transfer, firms should be aware of the crucial impact of executive narcissism, and more importantly be careful when undertaking relative performance evaluations or other similar practices which strengthen inter‐unit competition.
Synthesis of Magnesium Phosphorous Trichalcogenides and Applications in Photoelectrochemical Water Splitting
Authors: Paštika Jan , Oliveira Filipa M. , Mazánek Vlastimil , Sofer Zdeněk , Gusmão Rui
Published: April 2022

Promising applications of metal phosphorous trichalcogenides (M2P2X6 or MPX3) have been predicted in optoelectronics, photoelectrocatalysis, and water‐splitting reactions, mainly due to its wide bandgap. Transition metals are widely used in the synthesis of MPX3, however, divalent cations of alkaline earth metals can also be constituents in MPX3 2D layered structures. Herein, MgPX3 (X = S, Se) are synthesized and their photoelectrochemical (PEC) activity is tested in the hydrogen evolution and oxygen evolution reaction (OER) regions under a wide range of wavelengths. MgPSe3 photoelectrode shows the best PEC performance with a response of 1.6 ± 0.1 mA cm−2 under 420 nm. In the light‐assisted OER, a 200 mV improvement is obtained in the overpotential at 10 mA cm−2 for MgPSe3. The better performance of MgPSe3 is consistent with its lower optical bandgap (Eg = 3.15 eV), as a result of the variation of electronegativity between selenide and sulfide.
Creating Unidirectional Fast Ion Diffusion Channels in G/NiS2‐MoS2 Heterostructures for High‐Performance Sodium‐Ion Batteries
Authors: Huang Jianhua , Yao Yongsheng , Huang Ming , Zhang Yufei , Xie Yunfei , Li Mingliang , Yang Liuli , Wei Xiaolin , Li Ziwei
Published: April 2022

Exploring novel electrode composites and their unique interface physics plays a significant role in tuning electrochemical properties for boosting the performance of sodium‐ion batteries (SIBs). Herein, mixed‐dimensional G/NiS2‐MoS2 heterostructures are synthesized in a low‐cost meteorological vulcanization process. The stable graphene supporting layer and nanowire heterostructure guarantee an outstanding structural stability to tolerate certain volume changes during the charge/discharge process. The rational construction of NiS2‐MoS2 heterostructures induces abundant interfaces and unique ion diffusion channels, which render fast electrochemical kinetics and superior reversible capacities for high‐performance SIBs. Interestingly, theoretical studies reveal that the anisotropic diffusion barriers create unidirectional “high‐speed” channels, which can lead to ordered and fast Na+ insertion/extraction in designed heterostructures. G/NiS2‐MoS2 anode exhibits a high capacity of 509.6 mA h g−1 after 500 cycles and a coulombic efficiency >99% at 0.5 A g−1, which also displays excellent cycling performance with the capacity of 383.8 mA h g−1 after the 1000 cycles at 5 A g−1. Furthermore, full cells are constructed exhibiting a high capacity of 70 mA h g−1 at 0.1 A g−1 after 150 cycles and applied to light LEDs. This study provides a feasible strategy of constructing mixed‐dimensional heterostructures for SIBs with excellent performance and a long service lifetime.
Towards a theory of self‐organizing supply chain clusters
Authors: McDowell Emily , Pepper Matthew , Munoz Aneiros Albert
Published: April 2022

Supply chain clusters achieve viability by exploiting geographical concentration to gain efficiencies in matching supply and demand. Although the benefits of operating in these environments are understood, little is known about how supply chain clusters form and adapt. From a systems theory perspective, causal events lead to this formation and adaptation and facilitate sustained operation in modern business settings. This paper extends this understanding by theorizing key antecedents responsible for supply chain cluster formation and adaptation, conceptualizing individual firms as agents. Through a characterization of agents as either passive or active, we construct propositions and a conceptual model. The modelling, supported by causal loop diagrams, details the interactions between agents that lead to cluster formation and adaptations to contextual changes in supply chain clusters. These findings can guide policy design that is more effective in enabling the emergence and sustained existence of supply chain clusters through facilitated causal interactions.
Impact of Hydrologic Alteration on Brazos River Pelagophilic Minnows
Authors: Taylor Christopher M. , Mayes Kevin B.
Published: April 2022

The lower Brazos River has been profoundly altered since the construction of multiple impoundments. The resulting river regulation poses problems for organisms adapted to a natural flow regime and is thought to play a major role in the imperilment of seven native minnows (Smalleye Shiner Notropis buccula, Sharpnose Shiner N. oxyrhynchus, Shoal Chub Macrhybopsis hyostoma, Plains Minnow Hybognathus placitus, Ghost Shiner N. buchanani, Silverband Shiner N. shumardi, and Chub Shiner N. potteri) that synchronize spawning during high flow pulses. Four of the species are presumably extirpated from the region, but their declines and losses differed across time. To address potential reasons for species' declines, we assessed pre‐ and postimpoundment changes in flow regime from five gauging stations across the lower Brazos River to identify river flow characteristics that depart from the natural preimpoundment flow regime. For the seven minnows, there was a strong relationship between the year they were last documented and their historical percentage occurrence in the lower river. Differences in flow duration curves and flow behavior were generally consistent with position in the drainage such that the greatest changes occurred in the highly fragmented upper reach of the study area. However, extensive hydrologic alteration was apparent at all five localities. The extirpated species in the lower Brazos River may have been more sensitive to altered flow regimes and accompanying geomorphic change or were population sinks dependent on recolonization or drift from upstream populations. The relationships between pelagic‐broadcast‐spawning minnows and the flow regime are complex, and nonflow variables, such as population fragmentation, thermal regimes, geomorphology, and larval habitat dynamics, should be considered in environmental flow assessments to aid our understanding of biodiversity loss in this group of species across the North American plains. Managing flows to support species that depend on natural flow regimes will require not only a better understanding of their reproductive life histories, but also the ecology and physiology of early life history stages.
Anomaly Detection Using a SCADA Feature Extractor and Machine Learning to Detect Lightning Damage on Wind Turbine Blades
Authors: Matsui Takuto , Yamamoto Kazuo , Ogata Jun
Published: April 2022

Many wind turbines in Japan are damaged by lightning strikes. In particular, blades that are already damaged by lightning strikes are further damaged by continuous blade rotation. To prevent such additional damage, an emergency stop device that is triggered by lightning detection is required to be installed on wind turbines in winter lightning areas. Normally, the wind turbine restarts after soundness is confirmed by inspection. However, it is often difficult to inspect the turbine visually because of bad weather, and consequently, the wind turbine downtime is prolonged. This type of downtime is a reason for the reduced availability of wind turbines. Therefore, in this study, we consider technologies that would allow quick restart of wind turbines and improve availability, based on understanding the soundness of blades after a lightning strike, using a machine‐learning model based on supervisory control and data acquisition system data. © 2022 Institute of Electrical Engineers of Japan. Published by Wiley Periodicals LLC.
Optimization and production of bioplastic from bio waste using response surface methodology (RSM)
Authors: Magesh A. , Jayabalan K. , Kannan R. Rajesh , Rathakrishnan P. , Dilipkumar M. , Suriyaprakash M.
Published: April 2022

The unlimited and biodegradable properties of bioplastics such as polyhydroxyalcanoytes (PHAs) create appropriate benefits instead of synthetic plastics. The final rule of this environmental friendly and nontoxic bioplastic depends on satisfactory cost and in additional efforts toward the need for execution. In this study, we statistically optimized biodegradable waste (pomegranate peel) as a single carbon/nitrogen source to manufacture PHA through Bacillus subitilis NCDC0671 in reference to an efficient waste management practice. Various parameters, such as substrate concentration, temperature, pH, and time duration, were optimized using response surface methodology (RSM) to enhance the production of bioplastic PHA. The optimized values were found to be substrate concentration—5.9 g, temperature—35°C, pH—6.9, and time duration—3 days. The importance of the model was accepted by ANOVA outputs (p ≤ 0.05) with an R2 value of 0.9966. The lower‐cost fermentation medium was created by the present inquiry using pomegranate peel produced in significant quantities of innovative PHA. Bioplastic (PHA) materials were identified using Fourier transform infrared spectroscopy (FTIR). Scanning electron microscopy (SEM) was used to examine the pomegranate peel, paste, and biofilm. Product validity is performed by conducting various tests, including the degradation test, swelling test, solubility test, molding test, biodegradability test and elongation test.
The “P” Word Revisited: 8 Principles for Tackling Today’s Questions and Misconceptions about Phonics Instruction
Authors: Flanigan Kevin , Solic Katie , Gordon Lisa
Published: April 2022

Educators have many questions about phonics instruction centering on topics including programs, approaches, assessment, transfer, and differentiation. We propose 8 principles to (1) help answer these common questions, (2) tackle current misconceptions, and (3) discuss research‐based practices about phonics instruction.
Phosphate oxygen isotope ratios in vegetated riparian buffer strip soils
Authors: Bauke Sara Louise , Wang Ye , Saia Sheila M. , Popp Carina , Tamburini Federica , Paetzold Stefan , Amelung Wulf , von Sperber Christian
Published: April 2022

The oxygen isotopic composition of phosphate (δ18OP) in soils and surface water bodies has been used to trace terrestrial P inputs into aquatic ecosystems. However, enhanced biological activity in vegetated riparian buffer strips (VBSs) may lead to an alteration of δ18OP values. The objective of this study was to assess whether enhanced biological cycling of P in VBS soils can be identified using δ18OP values. For this purpose, we sampled temperate grassland soils at various depths along a VBS to grassland transect. Here, we combined sequential P soil extracts with an analysis of δ18OP values. Soil P pool concentrations tended to decrease significantly along the transect from the VBS to the grassland soils; the strength of this relationship varied with P extract, sample depth, and inorganic or organic bonding form. For the δ18OP values of the 1 M HCl‐extractable P we observed a significant negative trend along the VBS to grassland transect, indicating a tendency for accelerated rates of biological cycling of P within the VBS soil profile compared with the upslope soils. We conclude that oxygen isotope‐based assessments of P source contributions to freshwater bodies should consider the enhanced biological turnover of P in VBS soils.
n2v: A density‐to‐potential inversion suite. A sandbox for creating, testing, and benchmarking density functional theory inversion methods
Authors: Shi Yuming , Chávez Victor H. , Wasserman Adam
Published: April 2022

From the most fundamental to the most practical side of density functional theory (DFT), Kohn–Sham inversions (iKS) can contribute to the development of functional approximations and shed light on their performance and limitations. On the one hand, iKS allows for the direct exploration of the Hohenberg–Kohn and Runge–Gross density‐to‐potential mappings that provide the foundations for DFT and time‐dependent DFT. On the other hand, iKS can guide the analysis and development of approximate exchange–correlation and noninteracting kinetic energy functionals, and diagnose their errors. iKS can also play a similar role in the development of nonadditive functionals for modern density‐based embedding methods. Various strategies to perform iKS calculations have been explored since the inception of DFT. We introduce n2v, a density‐to‐potential inversion Python module that is capable of performing the most useful and state‐of‐the‐art inversion calculations. Currently based on NumPy, n2v was developed to be easy to learn by newcomers to the field. Its structure allows for other inversion methods to be easily added. The code offers a general interface that gives the freedom to use different software packages in the computational molecular sciences (CMS) community, and the current release supports the Psi4 and PySCF packages. Six inversion methods have been implemented into n2v and are reviewed here along with detailed numerical illustrations on molecules with numbers of electrons ranging from ~10 to ~100.

This article is categorized under:

Software > Quantum Chemistry

Electronic Structure Theory > Density Functional Theory
The degree of integrated water resources management implementation in the Mekong River Delta in Viet Nam
Authors: Van Tra Tran , Nguyen Tu Anh , Linh Le Van , Bach Nguyen Hoang , Son Duong Hong
Published: April 2022

A comprehensive approach in water resources management, referred to as integrated water resources management (IWRM), is required for successful water resource management. This study determined the degree of IWRM implementation in the Mekong River Delta in Viet Nam using indicator 6.5.1 from the United Nation's Sustainable Development Goal 6. A Delphi questionnaire approach was used in the study with a set of Knowledge Acquisition for Multiple Experts with Time Scales. The questionnaire was conducted with 21 selected experts for three rounds. The results showed that the degree of IWRM implementation in the Mekong River Delta in Viet Nam is at a medium‐high level. Enabling environment scores significantly better than the three other components, while the finance dimension falls short. This reflects the government's efforts to effectively manage water resources in the region. However, given the limitations in technical and financial capacity for IWRM implementation, this effort is deemed inadequate. The results thus provide an assessment baseline to assist decision makers in addressing the shortcomings of the current state of IWRM.
Cytotoxic Activities of Bis‐cyclometalated Iridium(III) Complexes Containing Chloro‐substituted κ2N‐terpyridines
Authors: Graf Marion , Böttcher Hans‐Christian , Mayer Peter , Metzler‐Nolte Nils , Thavalingam Sugina , Czerwieniec Rafał
Published: April 2022

The synthesis and characterization of two new bis‐cyclometalated compounds [Ir(ptpy)2(κ2N‐terpy‐C6H4Cl‐p)]PF6 [terpy‐C6H4Cl‐p=4'‐(4‐chlorophenyl)‐2,2’:6’,2’’‐terpyridine, (1)], and [Ir(ptpy)2(κ2N‐terpy‐Cl)]PF6 [terpy‐Cl=4'‐chloro‐2,2':6',2''‐terpyridine, (2); ptpy=2‐(p‐tolyl)pyridinato)] are described. The molecular structures of compounds 1 and 2 in the crystal were determined by single‐crystal X‐ray diffraction. 1 crystallized from dichloromethane/methanol/iso‐hexane in the monoclinic space group P2/n and 2 from the same mixture of solvents in the triclinic space group P−1. Photophysical investigations on 1 and 2 revealed broad unstructured luminescence in the red spectral region with the emission maxima in dichloromethane at 620 and 630 nm respectively. To explore cytotoxic properties of compounds 1 and 2, a colorimetric assay (MTT assay) against prominent cancer cell lines, MCF‐7 and HT‐29, was performed. The determined IC50 values are in the low micromolar range (2–3 μM). In comparison to cisplatin, the tested complexes 1 and 2 exhibit up to >20‐fold (MCF‐7) and >40‐fold (HT‐29) increase in biological activity.
End to End Neural Retrieval for Patent Prior Art Search
Authors: Stamatis Vasileios
Published: April 2022

This research will examine neural retrieval methods for patent prior art search. One research direction is the federated search approach, where we proposed two new methods that solve the results merging problem in federated patent search using machine learning models. The methods are based on a centralized index containing samples of documents from all potential resources, and they implement machine learning models to predict comparable scores for the documents retrieved by different resources. The other research direction is the adaptation of end-to-end neural retrieval approaches to the patent characteristics such that the retrieval effectiveness will be increased. Off-the-self neural methods like BERT have lower effectiveness for patent prior art search. So, we adapt the BERT model to patent characteristics in order to increase retrieval performance. We propose a new gate-based document retrieval method and examine it in patent prior art search. The method combines a first-stage retrieval method using BM25 and a re-ranking approach where the BERT model is used as a gating function that operates on the BM25 score and modifies it according to the BERT relevance score. These experiments are based on two-stage retrieval approaches as neural models like BERT requires lots of computing power to be used. Eventually, the final part of the research will examine first-stage neural retrieval methods such as dense retrieval methods adapted to patent characteristics for prior art search.
Die Steuerung der stationären Versorgung in Hessen in der Covid-19-Pandemie
Authors: Risch Ben Michael , Graf Jürgen , Sydow Stefan , Jung Hans-Georg
Published: April 2022

Der Aufsatz gibt einen Überblick über den Verlauf der Covid-19-Pandemie in Hessen, stellt die zentralen Instrumente der Krisenbewältigung durch das Hessische Ministerium für Soziales und Integration (HMSI) im stationären Bereich vor, wirft einen Blick auf die während der Pandemie neu entwickelten Möglichkeiten zur Pandemiebewältigung und zieht ein erstes Fazit. Demnach sind die zentrale Steuerung, die Vorhaltung einer Vernetzungsstruktur sowie eine stringente Planung sowie eine gute Personalausstattung und vernünftige Arbeitsbedingungen die zentralen Erfolgsfaktoren für die Krisenbewältigung. Der Fokus des Aufsatzes liegt dabei auf der Krisenbewältigung und Patientensteuerung im stationären Bereich.
Steuerungsherausforderungen im Krankenhaus
Authors: Blase Nikola , Oswald Julia , Wacker Frank , Wasem Jürgen
Published: April 2022

Der Beitrag analysiert den Umgang mit der Covid-19-Pandemie innerhalb der Krankenhäuser und leitet davon Handlungsempfehlungen für das Krankenhausmanagement ab. Dabei geht es sowohl um die Organisation und Ausgestaltung der Patienten- und Personalsteuerung (vorgelagerte Notaufnahmen, Aufnahmestationen, Triage, Covid-19-Testung etc.) als auch um die sich durch die Kontaktbeschränkung ergebene Herausforderung im Umgang mit Besuchern und Lieferanten. Des Weiteren wird auch die betriebswirtschaftliche Steuerung in einer – in allen Belangen – ungewohnten Situation beleuchtet.
Practicalities of Mainstreaming Biomarker Use – A Canadian Perspective
Authors: Mihok Steve , McKee Malcolm
Published: April 2022

This paper discusses the use of biomarkers within the environmental protection framework that has evolved since the Canadian Nuclear Safety Commission (CNSC) was given a broad mandate for the protection of the environment under the Nuclear Safety and Control Act (NSCA) in 2000. Unique insights have been obtained through environmental assessments for major nuclear projects conducted under the Canadian Environmental Assessment Act, and through the Environmental Effects Monitoring (EEM) requirements at uranium mines and mills (Metal Mining Effluent Regulations under the Fisheries Act (FA)). Altogether, the Canadian nuclear sector now has 17 years of experience in applying biological evidence in decision-making. Key examples are discussed where improved effluent controls were implemented at uranium mines for three substances (U, Mo, Se) based on risk assessments and supporting biological evidence. In the case of U, potential for localized harm from the chemical toxicity rather than radiological toxicity of U was identified at three older mines through environmental risk assessment. Evidence of potential harm in the field was also obtained from a community ecology bioindicator (benthic invertebrate biodiversity). This led to the improvement of effluent controls for U that were straightforward to implement under the NSCA. In the case of Mo, the weight of evidence for potential health effects on moose and other riparian wildlife from ecological risk assessments (supported by field evidence from Sweden) prompted improved controls based on precaution and pollution prevention. A technological solution was readily available for reducing Mo in effluent and was therefore implemented. In the case of Se, population level effects in fish and individual level effects in waterfowl in the USA led to selenium risks being evaluated downstream of uranium mines. Biomarkers (larval teratogenic deformities) played a pivotal role in attributing observed effects (harm) to the probable cause (selenium accumulation in the environment). However, as technological solutions were not straightforward, effort was required to build a consensus on achievable effluent control targets in a multi-stakeholder and multi-jurisdictional context. Through site-specific research and the latest scientific literature, criteria for selenium risk evaluation and water treatment system improvements were agreed upon and implemented. Within the EEM program, similar issues have arisen in managing a robust and defensible regulatory framework for controls on multiple hazardous substances across many mining sectors. However, an initial review of biomarkers resulted in the selection of only ecologically-relevant parameters (fish health and population indicators, benthic invertebrate biodiversity) as triggers for regulatory action. Altogether, these and other parallel experiences are discussed in terms of the desirable attributes of biological effects monitoring in a Canadian regulatory context.
Systematics of type IIB moduli stabilisation with odd axions
Authors: Cicoli Michele , Schachner Andreas , Shukla Pramod
Published: April 2022

Abstract

Moduli stabilisation in superstring compactifications on Calabi-Yau orientifolds remains a key challenge in the search for realistic string vacua. In particular, odd moduli arising from the reduction of 2-forms (B2, C2) in type IIB are largely unexplored despite their relevance for inflationary model building. This article provides novel insights into the general structure of 4D $$ \mathcal{N} $$
N
= 1 F-term scalar potentials at higher orders in the α′ and gs expansion for arbitrary Hodge numbers. We systematically examine superpotential contributions with distinct moduli dependences which are induced by fluxes or non-perturbative effects. Initially, we prove the existence of a no-scale structure for odd moduli in the presence of (α′)3 corrections to the Kähler potential. By studying a partially SL(2, ℤ)-completed form of the Kähler potential, we derive the exact no-scale breaking effects at the closed string 1-loop and non-perturbative D-instanton level. These observations allow us to present rigorous expressions for the F-term scalar potential applicable to arbitrary numbers of moduli in type IIB Calabi-Yau orientifold compactifications. Finally, we compute the Hessian for odd moduli and discuss potential phenomenological implications.
Protrudin regulates FAK activation, endothelial cell migration and angiogenesis
Authors: Arora Amita , Kivelä Annukka M. , Wang Ling , Minkeviciene Rimante , Taskinen Juuso H. , Zhang Birong , Koponen Annika , Sun Jing , Shirane Michiko , Zhou You , Hotulainen Pirta , Raiborg Camilla , Olkkonen Vesa M.
Published: April 2022

During angiogenesis, endothelial cells form protrusive sprouts and migrate towards the angiogenic stimulus. In this study, we investigate the role of the endoplasmic reticulum (ER)-anchored protein, Protrudin, in endothelial cell protrusion, migration and angiogenesis. Our results demonstrate that Protrudin regulates angiogenic tube formation in primary endothelial cells, Human umbilical vein endothelial cells (HUVECs). Analysis of RNA sequencing data and its experimental validation revealed cell migration as a prominent cellular function affected in HUVECs subjected to Protrudin knockdown. Further, our results demonstrate that knockdown of Protrudin inhibits focal adhesion kinase (FAK) activation in HUVECs and human aortic endothelial cells (HAECs). This is associated with a loss of polarized phospho-FAK distribution upon Protrudin knockdown as compared to Protrudin expressing HUVECs. Reduction of Protrudin also results in a perinuclear accumulation of mTOR and a decrease in VEGF-mediated S6K activation. However, further experiments suggest that the observed inhibition of angiogenesis in Protrudin knockdown cells is not affected by mTOR disturbance. Therefore, our findings suggest that defects in FAK activation and its abnormal subcellular distribution upon Protrudin knockdown are associated with a detrimental effect on endothelial cell migration and angiogenesis. Furthermore, mice with global Protrudin deletion demonstrate reduced retinal vascular progression. To conclude, our results provide evidence for a novel key role of Protrudin in endothelial cell migration and angiogenesis.
Ein neues Verständnis von Risikokommunikation in Public-Health-Notlagen
Authors: Dickmann Petra , Strahwald Brigitte
Published: April 2022

Die Risikokommunikation öffentlicher Institutionen soll die Bevölkerung im Falle bestehender Risiken bei der Entscheidungsfindung unterstützen. In gesundheitlichen Notlagen wie der Coronavirus(SARS-CoV-2)-Pandemie spielt sie eine besonders wichtige Rolle. Bereits nach dem SARS-Ausbruch im Jahr 2003 hat die Weltgesundheitsorganisation (WHO) ihre Internationalen Gesundheitsvorschriften (IHR 2005) überarbeitet und gefordert, Risikokommunikation in allen Mitgliedsländern als einen Kernbereich in der Gesundheitspolitik zu etablieren. Während der gesundheitspolitische Akzent begrüßt wurde, konnten die Möglichkeiten der Risikokommunikation in diesem Bereich bisher nicht voll ausgeschöpft werden. Gründe sind u. a. Unstimmigkeiten im Begriffsverständnis der Risikokommunikation und die Vielzahl zur Verfügung stehender Methoden.

Der vorliegende Diskussionsartikel soll dazu beitragen, ein neues Verständnis von Risikokommunikation in Public-Health-Notlagen (Emergency Risk Communication – ERC) zu etablieren. Es wird vorgeschlagen, neben den Risiken die Chancen der Krise stärker einzubeziehen und Risikokommunikation noch mehr als einen kontinuierlichen Prozess zu begreifen, der an verschiedenen Stellen optimierbar ist. Der Earlier-Faster-Smoother-Smarter-Ansatz und hierbei insbesondere die frühere Erkennung von Gesundheitsgefahren (Earlier) könnten das Management von Public-Health-Notlagen zukünftig unterstützen.
Sparse reduced-rank regression for simultaneous rank and variable selection via manifold optimization
Authors: Yoshikawa Kohei , Kawano Shuichi
Published: April 2022

We consider the problem of constructing a reduced-rank regression model whose coefficient parameter is represented as a singular value decomposition with sparse singular vectors. The traditional estimation procedure for the coefficient parameter often fails when the true rank of the parameter is high. To overcome this issue, we develop an estimation algorithm with rank and variable selection via sparse regularization and manifold optimization, which enables us to obtain an accurate estimation of the coefficient parameter even if the true rank of the coefficient parameter is high. Using sparse regularization, we can also select an optimal value of the rank. We conduct Monte Carlo experiments and a real data analysis to illustrate the effectiveness of our proposed method.
Strategies for data analytics projects in business performance forecasting: a field study
Authors: Schnegg Maël , Möller Klaus
Published: April 2022

Data analytics is applied in various fields, including business performance forecasting, but companies struggle with its implementation. Following a cross-sectional field study approach, we make two contributions. First, we elaborate on the central role played by the head controller in generating trust in analytics solutions and thus, making the project successful. Second, we identify three patterns in the way companies plan, implement, and then use data analytics in the context of business performance forecasting. The two successful patterns are the ones that start with a limited but tangible objective (either in term of information precision, or rapidity of processing) that can be expended in a second time.
A novel spatial filter to reduce north–south striping noise in GRACE spherical harmonic coefficients
Authors: Yi Shuang , Sneeuw Nico
Published: April 2022

Prevalent north–south striping (NSS) noise in the spherical harmonic coefficient products of the satellite missions gravity recovery and climate experiment greatly impedes the interpretation of signals. The overwhelming NSS noise always leads to excessive smoothing of the data, allowing a large room for improvement in the spatial resolution if this particular NSS noise can be mitigated beforehand. Here, we put forward a new spatial filter that can effectively remove NSS noise while remaining orthogonal to physical signals. This new approach overcomes the limitations of the previous method proposed by Swenson and Wahr (2006), where signal distortion was large and high-order coefficients were uncorrectable. The filter is based on autocorrelation in the longitude direction and cross-correlation in the latitude direction. The NSS-type noise identified by our method is mainly located in coefficients of spherical harmonic order larger than about 20 and degree beyond 30, spatially between latitudes ± 60°. After removing the dominating NSS noise with our method, a weaker filter than before is added to handle the residual noise. Thereby, the spatial resolution can be increased and the amplitude damping can be reduced. Our method can coincidentally reduce outliers in time series without significant trend bias, which underpins its effectiveness and reliability.
Acorn flour and sourdough: an innovative combination to improve gluten free bread characteristics
Authors: Beltrão Martins Rita , Garzón Raquel , Peres José Alcides , Barros Ana I. R. N. A. , Raymundo Anabela , Rosell Cristina M.
Published: April 2022

Nowadays, challenges in gluten free breads (GFB) are focused on improving the nutritional and health benefits. Acorn flour is an underexploited sustainable ingredient, naturally gluten free, with many nutritional and technological advantages. The aim of this study was to explore the interaction of acorn flour supplementation (up to 35%) to rice flour and sourdough process to obtain rice based GFB. Different levels of rice flour replacement with acorn flour (0%, 23% and 35%), and sourdough (20%) were tested in a basic GFB recipe, and technological, nutritional, and functional GFB characteristics evaluated. The combination of acorn flour and sourdough was responsible for acidifying dough and bread. Breads containing 35:65 acorn flour: rice flour led to harder breads with lower crumb luminosity and with reddish and brownish tones, besides improved structural features when adding sourdough. That combination of sourdough and acorn flour reduced the rate and the extent of starch hydrolysis, as well as increase the minerals content, total phenolic compounds and antioxidant activity. Therefore, the combination of acorn flour and sourdough process allows obtaining rice based GFB with better nutritional pattern.