bluuebunny/crossref_metadata_2025_split huggingface dataset:
Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters
Authors: Falcioni Fabio , Kalayan Jas , Henchman Richard H. 
Published: July 2021

AbstractPartition coefficients quantify a molecule’s distribution between two immiscible liquid phases. While there are many methods to compute them, there is not yet a method based on the free energy of each system in terms of energy and entropy, where entropy depends on the probability distribution of all quantum states of the system. Here we test a method in this class called Energy Entropy Multiscale Cell Correlation (EE-MCC) for the calculation of octanol–water logP values for 22 N-acyl sulfonamides in the SAMPL7 Physical Properties Challenge (Statistical Assessment of the Modelling of Proteins and Ligands). EE-MCC logP values have a mean error of 1.8 logP units versus experiment and a standard error of the mean of 1.0 logP units for three separate calculations. These errors are primarily due to getting sufficiently converged energies to give accurate differences of large numbers, particularly for the large-molecule solvent octanol. However, this is also an issue for entropy, and approximations in the force field and MCC theory also contribute to the error. Unique to MCC is that it explains the entropy contributions over all the degrees of freedom of all molecules in the system. A gain in orientational entropy of water is the main favourable entropic contribution, supported by small gains in solute vibrational and orientational entropy but offset by unfavourable changes in the orientational entropy of octanol, the vibrational entropy of both solvents, and the positional and conformational entropy of the solute.
Multi-Attribute Community Detection in International Trade Network
Authors: Grassi Rosanna , Bartesaghi Paolo , Benati Stefano , Clemente Gian Paolo 
Published: July 2021

AbstractUnderstanding the structure of communities in a network has a great importance in the economic analysis. Communities are indeed characterized by specific properties, that are different from those of both the individual nodes and the whole network, and they can affect various processes on the network. In the International Trade Network, community detection aims to search sets of countries (or of trade sectors) which have a high intra-cluster connectivity and a low inter-cluster connectivity. In general, exchanges among countries occur according to preferential economic relationships ranging over different sectors. In this paper, we combine community detection with specific topological indicators, such as centrality measures. As a result, a new weighted network is constructed from the original one, in which weights are determined taking into account all the topological indicators in a multi-criteria approach. To solve the resulting Clique Partitioning Problem and find homogeneous group of nations, we use a new fast algorithm, based on quick descents to a local optimal solution. The analysis allows to cluster countries by interconnections, economic power and intensity of trade, giving an important overview on the international trade patterns.
Political competition and legislative shirking in roll-call votes: Evidence from Germany for 1953–2017
Authors: Frank Marco , Stadelmann David 
Published: July 2021

AbstractWe analyze the impact of elected competitors from the same constituency on legislative shirking in the German Bundestag from 1953 to 2017. The German electoral system ensures at least one federal legislator per constituency with a varying number of elected competitors between zero to four from the same constituency. We exploit the exogenous variation in elected competitors by investigating changes in competition induced by legislators who leave parliament during the legislative period and their respective replacement candidates in an instrumental variables setting with legislator fixed effects. The existence of elected competitors from the same constituency reduces absentee rates in roll-call votes by about 6.1 percentage points, which corresponds to almost half of the mean absentee rate in our sample. The effect is robust to the inclusion of other measures of political competition.
National Injustice, Caring Institutions and Cosmopolitan Motivation
Authors: Hobbs Joshua 
Published: July 2021

AbstractThis paper examines the relationship between strategies of cosmopolitan education intended to motivate citizens of affluent countries to care about distant others facing injustice, and injustices within the borders of these affluent countries. I argue that promoting justice within affluent countries and motivating citizens to act to address global injustices, are potentially complementary rather than competing projects. I make two claims. (i) Injustices within national borders can undermine the development of cosmopolitan concern. (ii) National institutions delivering health and social care play a vital role in developing and sustaining affective dispositions necessary to care about the fate of distant others.
Phytochemical studies on traditional herbal medicines based on the ethnopharmacological information obtained by field studies
Authors: Tanaka Naonobu , Kashiwada Yoshiki 
Published: July 2021

AbstractTraditional herbal medicines, which have been used in the matured traditional medical systems as well as those have been used in ethnic medical systems, are invaluable resources of drug seeds. Ethnobotanical and ethnopharmacological survey may provide useful information of these herbal medicines, which are valuable for searching new bioactive molecules. From this viewpoint, we have been performing the ethnobotanical and ethnopharmacological field studies in Yunnan Province and Guangxi Zhuang Autonomous Region, China, and Mongolia. Phytochemical studies on traditional herbal medicines were performed based on the information obtained by our ethnobotanical survey. Herbal medicines used in Uzbekistan and Bangladesh were also investigated on the basis of the ethnopharmacological information obtained from collaborative researchers in the respective regions. Some studies were carried out for searching active substance(s) based on bioassay-guided fractionation and isolation. Over 150 new molecules were isolated in these studies, and their various biological activities were also demonstrated. This review summarizes the results of phytochemical studies of those traditional herbal medicines as well as biological activities of the isolated molecules.
Graphic abstract
The Use of Information and Communication Technology Among Older Immigrants in Need of Home Care: a Systematic Literature Review
Authors: Chen Xin , Frennert Susanne , Östlund Britt 
Published: July 2021

AbstractBetter home care and home care technologies are no longer requested solely by nonimmigrant older adults but also by members of the fast-growing older adult immigrant population. However, limited attention has been given to this issue, or to the use of technology in meeting the needs of aging populations. The objective of this review is to map existing knowledge of older adult immigrants' use of information and communication technologies for home care service published in scientific literature from 2014 to 2020. Twelve studies met the established eligibility criteria in a systematic literature search. The results showed older adult immigrants faced similar barriers, which were independent of their ethnic backgrounds but related to their backgrounds as immigrants including lower socioeconomic status, low language proficiency, and comparatively lower levels of social inclusion. Technology use could be facilitated if older adult immigrants received culturally-tailored products and support from family members and from society. The results imply that the included studies do not address or integrate cultural preferences in the development of information and communication technology for home care services. Caregivers might provide an opportunity to bridge gaps between older immigrants' cultural preferences and technology design. This specific research field would also benefit from greater interest in the development of novel methodologies.
The early book herbaria of Leonhard Rauwolf (S. France and N. Italy, 1560–1563): new light on a plant collection from the ‘golden age of botany’
Authors: Stefanaki Anastasia , Walter Tilmann , Porck Henk , Bertin Alice , van Andel Tinde 
Published: July 2021

AbstractThe sixteenth century was a golden age for botany, a time when numerous naturalists devoted themselves to the study and documentation of plant diversity. A very prominent figure among them was the German physician, botanist, and traveler Leonhard Rauwolf (1535?–1596), famous for his travel account and luxurious book herbarium containing plants from the Near East. Here, we focus on the less studied, early book herbaria of Rauwolf. These form a three-volume plant collection bound in leather and gold, which contains over 600 plants that Rauwolf collected between 1560 and 1563 in S. France and N. Italy when he was a student of medicine. We show the botanical value of Rauwolf’s early book herbaria, exemplified by two exotic American specimens, namely one of the oldest surviving specimens of tobacco (Nicotiana rustica), collected in Italy, and the oldest known French record of prickly pear (Opuntia ficus-indica). These well-preserved specimens indicate that Rauwolf was eager to collect exotic plants already in his early botanical steps. We further discuss Rauwolf’s professional botanical network during his student years and suggest that the famous Swiss botanist Johann Bauhin (1541–1613), friend and companion of Rauwolf during his field excursions and their medical studies in Montpellier, has played a significant role in the compilation of this precious historical plant collection. We also show that Leonhart Fuchs (and not Carolus Clusius) extensively annotated the three book herbaria. Finally, we reconstruct the story of making of the book herbaria, as evidenced through observations of paper watermarks and handwritten texts in the book volumes, and show that all four book herbaria of Rauwolf were probably bound between 1577 and 1582.
Provenance and Depositional Setting of Black Shales from the Dhalbhum Formation, North Singhbhum Mobile Belt, Eastern India
Authors: Malik Naurin Khan , Alvi Shabber Habib 
Published: July 2021

Abstract
The Paleoproterozoic black shales of the Dhalbhum Formation exposed to the north of the Dalma metavolcanic suite is comprised of siliciclastic rocks and a minor amount of carbonaceous rocks. Geochemical studies were carried out to study the provenance and depositional setting of black shales. The average values of Co, V, U, and Cr/V (1.29) and Ni/Co (2.77) ratios in the black shales of Dhalbhum Formation are higher as compared to those of the Post-Archean Australian shale (PAAS) values (Cr/V=0.73, Ni/Co= 2.39). The chondrite normalized rare earth elements (REEs) patterns, indicate the enrichment in LREE (ƩLREE/HREE =10.73) and flat HREEs. The immobile element ratios Th/Sc (1.14), Th/Co (1.120), Cr/Th (16.161), and La/Sc (2.80) of studied samples indicate that sediments were derived from felsic rocks, which is also corroborated by La-Th-Sc ternary diagram. The sediments deposited at the active continental margin generally show REE pattern intermediate between a typical andesite and PAAS. A continental margin tectonic setting is distinguished by La-Th-Sc, Th-Co-Zr/10 and Th-Sc-Zr/10, which is further corroborated by Yb vs Th/Ta diagram where the samples plot in the field of active continental margin.
Combination of nuclear and mitochondrial markers as a useful tool to identify Ctenophthalmus species and subspecies (Siphonaptera: Ctenophthalmidae)
Authors: Zurita Antonio , Cutillas Cristina 
Published: July 2021

AbstractCtenophthalmus is considered the largest genus within the Order Siphonaptera. From a morphological point of view, only males of this genus can be identified at species and subspecies levels using morphological keys, whereas there are no morphological criteria in order to classify females at these taxonomical levels. Furthermore, the amount of available molecular and phylogenetic data for this genus is quite scarce so far. The main objective of this work was to assess the utility of the combination of nuclear and mitochondrial markers with respect to their ability to differentiate among different subspecies within the Ctenophthalmus genus. With this purpose, we carried out a comparative morphological and molecular study of three different subspecies (Ctenophthalmus baeticus arvernus, Ctenophthalmus nobilis dobyi, and Ctenophthalmus andorrensis catalaniensis) in order to clarify and discuss its taxonomic status. In addition, our study complemented the molecular data previously provided for Ctenophthalmus baeticus boisseauorum and Ctenophthalmus apertus allani subspecies. We sequenced five different molecular markers: EF1-α, ITS1, ITS2, cox1, and cytb. Our results confirmed that morphological data by themselves are not able to discriminate among Ctenophthalmus female taxa; however, the combination of the nuclear marker EF1-α together with mtDNA markers cytb and cox1 constituted a useful taxonomical and phylogenetic tool to solve this issue. Based on these results, we consider that the use of this molecular approach should be gradually used within Ctenophthalmus genus in order to complement its classical taxonomy and clarifying the complex taxonomy of other congeneric species of fleas.
Oxidation behavior of non-stoichiometric (Zr,Hf,Ti)Cx carbide solid solution powders in air
Authors: Lun Huilin , Zeng Yi , Xiong Xiang , Ye Ziming , Zhang Zhongwei , Li Xingchao , Chen Haikun , Liu Yufeng 
Published: July 2021

AbstractMulti-component solid solutions with non-stoichiometric compositions are characteristics of ultra-high temperature carbides as promising materials for hypersonic vehicles. However, for group IV transition-metal carbides, the oxidation behavior of multi-component non-stoichiometric (Zr,Hf,Ti)Cxcarbide solid solution has not been clarified yet. The present work fabricated four kinds of (Zr,Hf,Ti)Cxcarbide solid solution powders by free-pressureless spark plasma sintering to investigate the oxidation behavior of (Zr,Hf,Ti)Cxin air. The effects of metallic atom composition on oxidation resistance were examined. The results indicate that the oxidation kinetics of (Zr,Hf,Ti)Cxare composition dependent. A high Hf content in (Zr,Hf,Ti)Cxwas beneficial to form an amorphous Zr-Hf-Ti-C-O oxycarbide layer as an oxygen barrier to enhance the initial oxidation resistance. Meanwhile, an equiatomic ratio of metallic atoms reduced the growth rate of (Zr,Hf,Ti)O2oxide, increasing its phase stability at high temperatures, which improved the oxidation activation energy of (Zr, Hf, Ti)Cx.
Simultaneously improving piezoelectric properties and temperature stability of Na0.5K0.5NbO3 (KNN)-based ceramics sintered in reducing atmosphere
Authors: Cen Zhenyong , Bian Shuaishuai , Xu Ze , Wang Ke , Guo Limin , Li Longtu , Wang Xiaohui 
Published: July 2021

AbstractIt is a very difficult work to sinter K0.5Na0.5NbO3 (KNN)-based materials with good reduction resistance in strong reducing atmosphere. 0.945K0.48Na0.52Nb0.96Ta0.04O3−0.055BaZrO3 + 0.03ZrO2 + y mol%MnO (KNNT−0.055BZ + 0.03Zr + yMn) ceramics sintered in reducing atmosphere were prepared successfully by conventional solid-state reaction methods. MnO dopant increases grain size at y = 5–8 due to strong lattice distortion and then decreases grain size at y = 9 due to much Mn4Nb2O9 accumulated at the grain boundary. MnO dopant as an excellent sintering aid can effectively reduce volatilization of alkali metal by decreasing the sintering temperature (Tsinter). Reducing alkali metal volatilization can greatly reduce oxygen vacancies and improve piezoelectric properties. MnO dopant can improve the anti-reduction properties. The KNNT−0.055BZ + 0.03Zr + yMn ceramics at y = 6–9 show outstanding anti-fatigue of unipolar piezoelectric strain under the synergistic effect of reduced oxygen vacancies due to reduced volatilization and increased grain size. Piezoelectric properties and temperature stability of KNNT−0.055BZ + 0.03Zr ceramics sintered in reducing atmosphere are improved simultaneously by MnO dopant. Optimum inverse piezoelectric coefficient (d
33
*
) of ceramics at y = 8 reaches up to 480 pm/V under low driving electric field E = 20 kV/cm at room temperature, and its temperature stability of d
33
*
reaches 158 °C. It will be an excellent lead-free material candidate for the preparation of multilayer piezoelectric actuators co-fired with nickel electrode.
Efficient spectral regulation in Ce:Lu3(Al,Cr)5O12 and Ce:Lu3(Al,Cr)5O12/Ce:Y3Al5O12 transparent ceramics with high color rendering index for high-power white LEDs/LDs
Authors: Zhou Tianyuan , Hou Chen , Zhang Le , Ma Yuelong , Kang Jian , Li Tao , Wang Rui , Huang Jin , Li Junwei , Ren Haidong , Fu Zhenxiao , Selim Farida A. , Li Ming , Chen Hao 
Published: July 2021

AbstractRealizing a high color rendering index (CRI) in Ce:LuAG transparent ceramics (TCs) with desired thermal stability is essential to their applications in white LEDs/LDs as color converters. In this study, based on the scheme of configuring the red component by Cr3+ doping, an efficient spectral regulation was realized in Ce,Cr:LuAG TCs. A unilateral shift phenomenon could be observed in both photoluminescence (PL) and photoluminescence excitation (PLE) spectra of TCs. By constructing TC-based white LED/LD devices in a remote excitation mode, luminescence properties of Ce,Cr:LuAG TCs were systematically investigated. The CRI values of Ce:LuAG TC based white LEDs could be increased by a magnitude of 46.2%. Particularly, by combining the as fabricated Ce,Cr:LuAG TCs with a 0.5 at% Ce:YAG TC, surprising CRI values of 88 and 85.5 were obtained in TC based white LEDs and LDs, respectively. Therefore, Ce,Cr:LuAG TC is a highly promising color convertor for high-power white LEDs/LDs applied in general lighting and displaying.
Iterating the Minimum Modulus: Functions of Order Half, Minimal Type
Authors: Nicks D. A. , Rippon P. J. , Stallard G. M. 
Published: July 2021

AbstractFor a transcendental entire function f, the property that there exists $$r>0$$

r
>
0

such that $$m^n(r)\rightarrow \infty $$

m
n

(
r
)

→
∞

as $$n\rightarrow \infty $$

n
→
∞

, where $$m(r)=\min \{|f(z)|:|z|=r\}$$

m
(
r
)
=
min
{
|
f
(
z
)
|
:
|
z
|
=
r
}

, is related to conjectures of Eremenko and of Baker, for both of which order 1/2 minimal type is a significant rate of growth. We show that this property holds for functions of order 1/2 minimal type if the maximum modulus of f has sufficiently regular growth and we give examples to show the sharpness of our results by using a recent generalisation of Kjellberg’s method of constructing entire functions of small growth, which allows rather precise control of m(r).
Parametric optimization of a stamped longitudinal vortex generator inside a circular tube of a solar water heater at low Reynolds numbers
Authors: Silva Felipe A. S. , Júnior Luis , Silva José , Kambampati Sandilya , Salviano Leandro 
Published: July 2021

AbstractSolar Water Heater (SWH) has low efficiency and the performance of this type of device needs to be improved to provide useful and ecological sources of energy. The passive techniques of augmentation heat transfer are an effective strategy to increase the convective heat transfer coefficient without external equipment. In this way, recent investigations have been done to study the potential applications of different inserts including wire coils, vortex generators, and twisted tapes for several solar thermal applications. However, few researchers have investigated inserts in SWH which is useful in many sectors where the working fluid operates at moderate temperatures. The longitudinal vortex generators (LVG) have been applied to promote heat transfer enhancement with a low/moderate pressure drop penalty. Therefore, the present work investigated optimal geometric parameters of LVG to enhance the heat transfer for a SWH at low Reynolds number and laminar flow, using a 3D periodical numerical simulation based on the Finite Volume Method coupled to the Genetic Algorithm optimization method (NSGA-II). The LVG was stamped over a flat plate inserted inside a smooth tube operating under a typical residential application corresponding to Reynolds numbers of 300, 600, and 900. The geometric parameters of LGV were submitted to the optimization procedure which can find traditional LVG such as rectangular-winglet and delta-winglet or a mix of them. The results showed that the application of LGVs to enhance heat transfer is an effective passive technique. The different optimal shapes of the LVG for all Reynolds numbers evaluated improved more than 50% of heat transfer. The highest augmentation heat transfer of 62% is found for the Reynolds number 900. However, the best thermo-hydraulic efficiency value is found for the Reynolds number of 600 in which the heat transfer intensification represents 55% of the pressure drop penalty.
Frontier atmosphere: observation and regret at Chinese weather stations in Tibet, 1939–1949
Authors: Frank Mark E. 
Published: July 2021

AbstractAcross Tibet during the 1940s, young Han Chinese weather observers became stranded at their weather stations, where they faced illness, poverty and isolation as they pleaded with their superiors for relief. Building on the premise that China exercised ‘imperial nationalism’ in Tibet, and in light of scholarship that emphasizes the desirous ‘gaze’ of imperial observers toward the frontier, this essay considers how the meteorological archive might disrupt our understanding of the relationship between observation and empire. Meteorology presented a new way of viewing the landscape that deliberately disregarded the embodied experience of the observer in favour of instrument-mediated readings. The process produced a bifurcated archive, in which stations disseminated quantitative weather charts as a matter of public interest while privately recording the embodied and often miserable experiences of observational staff on the frontier. Unpublished letters between observers and supervisors offer a rare glimpse into the frontier as experienced by reluctant or unwilling agents of the state.