bluuebunny/crossref_metadata_2025_split huggingface dataset:
Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases
Authors: Romanova Ksenia , Kremleva Alena , Galyametdinov Yuriy 
Published: December 2020

AbstractSimulation technique for the study of the structural properties and supramolecular organization of mesogenic lanthanum(III) complexes with β‐diketones and Lewis bases with the combination of high‐level quantum chemical methods and ab initio molecular dynamics was proposed and approved. Three representatives of La(III) complexes with ligands of various nature were investigated and relations between their structural properties and liquid‐crystalline (LC) behavior were studied. It has been shown that the structure of β‐diketones and their substitutes mostly define the number and type of LC mesophases. The Lewis base ligand generally determines the appearance of LC properties. Estimated anisotropy of geometry values for two complexes were found above the known threshold value defining the presence of LC phases. Thus, these complexes are expected to exhibit LC properties, while the third complex not, which is in agreement with the experimental data. We also used Voronoi–Dirichlet polyhedral (VDP) approach to analyze the first coordination sphere of the La(III) complexes. Calculated parameters of VDP helped to evaluate the forces of intermolecular interactions. The unitless normalized second moment of inertia for three exemplary La(III) complexes was found to correlate with the number of the LC phases of the corresponding complexes.
Manipulating rangeland soil microclimate with juniper biochar for improved native seedling establishment
Authors: Phillips Claire L. , Meyer Kylie M. , Hanson Chad V. , Biraud Sébastien C. , Trippe Kristin M. 
Published: December 2020

AbstractEncroachment of western juniper (Juniperus occidentalis Hook.) and invasive grasses have substantially degraded sagebrush‐steppe ecosystems of the western United States. Here we evaluated whether juniper that is converted to biochar could be used in restoration seeding to improve establishment of native bunchgrasses. We hypothesized that juniper biochar could expand the window of favorable soil climate conditions for seedling establishment, either by darkening the soil surface and hastening warming in the early spring, or by enhancing soil water retention and slowing drying in the late spring. The influence of biochar application on soil albedo, temperature, and moisture were evaluated over 2 yr, along with impacts to soil fertility and establishment of bluebunch wheatgrass (Pseudoroegneria spicata [Pursh] Á. Löve). Plots amended with biochar (14 Mg ha−1) were compared with plots with burn scars, where cut juniper had been piled and burned, and control plots that were areas located between burn scars where no biochar was applied. Biochar caused a small decrease in surface albedo, but no change in soil temperature or in situ soil moisture. Biochar had no impact on seedling establishment or growth over 2 yr compared with control plots. Seedling establishment was greatest in burn scars, possibly due to greater N availability. Biochar had minimal effects on soil physical and chemical characteristics, even when applied at a higher amendment rate than could be provisioned by the abundance of juniper biomass on the landscape. This trial showed juniper biochar caused no harm, but provided no clear benefits for native seedling establishment.
Theranostic Approach for the Protein Corona of Polysaccharide Nanoparticles
Authors: Skalickova Sylvie , Horky Pavel , Mlejnkova Veronika , Skladanka Jiri , Hosnedlova Bozena , Ruttkay‐Nedecky Branislav , Fernandez Carlos , Kizek Rene 
Published: December 2020

AbstractPolysaccharide nanoparticles are promising materials in the wide range of disciplines such as medicine, nutrition, food production, agriculture, material science and others. They excel not only in their non‐toxicity and biodegradability but also in their easy preparation. As well as inorganic particles, a protein corona (PC) around polysaccharide nanoparticles is formed in biofluids. Moreover, it has been considered that the overall response of the organism to nanoparticles presence depends on the PC. This review summarises scientific publications about the structural chemistry of polysaccharide nanoparticles and their impact on theranostic applications. Three strategies of implementation of the PC in theranostics have been discussed: I) Utilisation of the PC in therapy; II) How the composition of the PC is analysed for specific disease markers; III) How the formed PC can interact with the immune system and enhances the immunomodulation or immunoelimination. Thus, the findings from this review can contribute to improve the design of drug delivery systems. However, it is still necessary to elucidate the mechanisms of nano‐bio interactions and discover new connections in nanoscale research.
Nimbolide induces cell death in T lymphoma cells: Implication of altered apoptosis and glucose metabolism
Authors: Jaiswara Pradip Kumar , Gupta Vishal Kumar , Sonker Pratishtha , Rawat Shiv Govind , Tiwari Rajan Kumar , Pathak Chandramani , Kumar Santosh , Kumar Ajay 
Published: December 2020

AbstractNimbolide is a tetranortriterpenoid derived from the leaves and flowers of Azadirachta indica (Neem). It exhibits anticancer activity against a variety of cancers by modulating various crucial features, including cell proliferation, apoptosis, and invasion and metastasis. More importantly, the cytotoxic effect of nimbolide has also been observed against T cell lymphoma, but the underlying mechanisms are still unexplored. So far, no study has been conducted to observe the effect of nimbolide on cancer cell metabolism. Therefore, the present investigation was designed to explore the molecular mechanisms of the antitumor potential of nimbolide against T cell lymphoma, a neoplastic disorder of thymic origin. In addition, we also unraveled the anti‐glycolytic activity of nimbolide against T lymphoma cells with possible molecular mechanisms. Our results showed the cytotoxic action of nimbolide against three different cell lines of T cell lymphoma, namely Dalton's lymphoma, HuT‐78, and J6. Nimbolide‐induced apoptosis in T lymphoma cells by altering the level of reactive oxygen species, p53, Bcl2, Bax, and cytochrome c, with subsequent cleavage of caspase 3. Remarkably, nimbolide inhibited the expression of hypoxia‐inducible factor‐1α, glucose transporter 3, hexokinase II, and pyruvate dehydrogenase kinase 1, which led to the suppression of glycolysis with concomitant activation of oxidative phosphorylation. Hence, the results of the present investigation demonstrate that nimbolide exerts tumoricidal activity against T lymphoma cells via augmentation of apoptosis and reversal of altered cell metabolism. Thus, the present study provides a new insight for the therapeutic utilization of nimbolide against T cell lymphoma.
Ein Diffusionsmodell für Plasmanitrierprozesse austenitischer Stähle
Authors: Reinders Phillip M. , Patel Rohit R. , Kaestner Peter , Bräuer Günter 
Published: December 2020

ZusammenfassungDas Plasmantrieren ist ein wichtiges Verfahren zur Erhöhung der Verschleißfestigkeit metallischer Werkstoffe, insbesondere auch austenitischer Stähle. Eine entscheidende Rolle für den Härteanstieg spielt die Gitteraufweitung durch eindiffundierte Stickstoffatome, die zur Bildung der sogenannten s‐Phase („extended austenite“) führt. Im Rahmen einer Masterarbeit am Institut für Oberflächentechnik der Technischen Universität Braunschweig wurde ein Modell zur Vorhersage der s‐Phasendicke für Plasmanitrierprozesse von vier austenitischen rostfreien Stählen entwickelt. Das Modell wurde durch eine Reihe von Kontrollversuchen validiert. Es zeigt aufgrund des geringen relativen Fehlers von weniger als 6 % eine sehr gute Annäherung an die experimentell ermittelten Werte.
A little relief: Ecological functions and autogenesis of wetland microtopography
Authors: Diamond Jacob S. , Epstein Joshua M. , Cohen Matthew J. , McLaughlin Daniel L. , Hsueh Yu‐Hsin , Keim Richard F. , Duberstein Jamie A. 
Published: December 2020

AbstractMicrotopography, or the small‐scale variation in ground surface height (10−1–100 m) over short (100–102 m) spatial scales, is a ubiquitous feature of wetlands globally. This variation in elevation, characterized by local high (“hummocks”) and low (“hollows”) patches, is more structured than what is observed in uplands, and is intertwined with concordantly structured spatiotemporal variability in hydrologic regimes and associated ecological processes. The importance of microtopography in wetlands is manifold, with critical influence on local hydrological, biogeochemical, and biological processes. Further, the creation and maintenance of wetland microtopography is a balance between activation processes (i.e., those that induce random elevation variation) and autogenic reinforcement processes (i.e., those that provide the feedbacks necessary for the persistence of microtopography). While there are many mechanisms that create vertical structure (e.g., tree falls, accumulation of roots and soil organic matter, and sediment deposition), they all yield a similar core feedback to enhance and sustain microtopographic structure. Finally, microtopography contributes to spatial patterning that confers emergent ecosystem‐scale functions such as hydrologic storage and flows, carbon cycling, organism dispersal, and biodiversity. There is an ongoing need to study the origins and implications of this fine‐scale variation in elevation, as well as the utility of including microtopography in model predictions and ecological restoration efforts.This article is categorized under:
Water and Life > Conservation, Management, and Awareness
Toward catchment hydro‐biogeochemical theories
Authors: Li Li , Sullivan Pamela L. , Benettin Paolo , Cirpka Olaf A. , Bishop Kevin , Brantley Susan L. , Knapp Julia L. A. , van Meerveld Ilja , Rinaldo Andrea , Seibert Jan , Wen Hang , Kirchner James W. 
Published: December 2020

AbstractHeadwater catchments are the fundamental units that connect the land to the ocean. Hydrological flow and biogeochemical processes are intricately coupled, yet their respective sciences have progressed without much integration. Reaction kinetic theories that prescribe rate dependence on environmental variables (e.g., temperature and water content) have advanced substantially, mostly in well‐mixed reactors, columns, and warming experiments without considering the characteristics of hydrological flow at the catchment scale. These theories have shown significant divergence from observations in natural systems. On the other hand, hydrological theories, including transit time theory, have progressed substantially yet have not been incorporated into understanding reactions at the catchment scale. Here we advocate for the development of integrated hydro‐biogeochemical theories across gradients of climate, vegetation, and geology conditions. The lack of such theories presents barriers for understanding mechanisms and forecasting the future of the Critical Zone under human‐ and climate‐induced perturbations. Although integration has started and co‐located measurements are well under way, tremendous challenges remain. In particular, even in this era of “big data,” we are still limited by data and will need to (1) intensify measurements beyond river channels and characterize the vertical connectivity and broadly the shallow and deep subsurface; (2) expand to older water dating beyond the time scales reflected in stable water isotopes; (3) combine the use of reactive solutes, nonreactive tracers, and isotopes; and (4) augment measurements in environments that are undergoing rapid changes. To develop integrated theories, it is essential to (1) engage models at all stages to develop model‐informed data collection strategies and to maximize data usage; (2) adopt a “simple but not simplistic,” or fit‐for‐purpose approach to include essential processes in process‐based models; (3) blend the use of process‐based and data‐driven models in the framework of “theory‐guided data science.” Within the framework of hypothesis testing, model‐data fusion can advance integrated theories that mechanistically link catchments' internal structures and external drivers to their functioning. It can not only advance the field of hydro‐biogeochemistry, but also enable hind‐ and fore‐casting and serve the society at large. Broadly, future education will need to cultivate thinkers at the intersections of traditional disciplines with hollistic approaches for understanding interacting processes in complex earth systems.This article is categorized under:
Engineering Water > Methods
New Order in (BiS)1.19(Bi1/3Cr2S4) Misfit Layer Compound.
Authors: Gómez‐Herrero A. , Landa‐Cánovas A. R. , Otero‐Díaz L. C. 
Published: December 2020

AbstractIn a sample with nominal composition BiCr2S5 a new misfit layer compound has been synthesized and studied via transmission electron microscopy (TEM). It presents a composite modulated structure with a composition that can be formulated as (BiS)1.19[(CrS2)‐Bi1/3‐(CrS2)]. It consists of the periodic stacking of a Q layer (BiS) with two H layers (CrS2), …QHHQHH…, with additional bismuth atoms inserted between the H layers. Selected area electron diffraction (SAED) patterns show an almost commensurate fit between the pseudo‐tetragonal Q (BiS) and the pseudo‐orthohexagonal H (Bi1/3Cr2S4) subcells along the misfit direction a, being b the same for both sublattices and c the layers stacking direction. In addition to the characteristic misfit modulation between the two sub‐structures, a second modulation is observed in the H sub‐structure produced by the ordering of bismuth atoms within the Van der Waals gap that occurs between consecutive H layers. High resolution transmission electron microscopy (HRTEM) and scanning transmission electron microscopy (STEM) images show ordered stacking sequences between the (BiS) and (Bi1/3Cr2S4) layers. Besides, disordered intergrowths have been occasionally found as well as different kinds of twinning defects.
The Polymorphic Nature of M3BiBr6 Halides (M=Cs, Rb) and their Reversible Intercalation with Water to Isomorphous Hydrates at Room Temperature
Authors: Chang Jen‐Hui , Wang Yiran , Doert Thomas , Ruck Michael 
Published: December 2020

AbstractBismuthates with composition M3BiBr6 (M=Rb, Cs) form series of polymorphs capable of reversible H2O incorporation at room temperature. The host compounds were synthesized by annealing mixtures of MBr/BiBr3, or by precipitation from acidic solution and removing water molecules from the host framework of the hydrates in a thermal dehydration reaction. While the compound oP‐Rb3BiBr6 (space group Pbnm) is known from previous work, mP‐Rb3BiBr6 crystallizes with a new type of structure (space group P21/c). For Cs3BiBr6, the oP‐phase crystallizes isostructural to Cs3NdCl6 (space group Pbcm), the mC‐phase isostructural to Cs3BiCl6 (space group C2/c) and the tP‐phase isostructural to Tl3BiCl6 (space group P42/m). All crystal structures were refined from single crystal X‐ray diffraction data. In both systems, the crystal structures of orthorhombic and the monoclinic phases are polytypes and differ by stacking sequence only. By intercalation of water molecules, all polytypes of M3BiBr6 transform to semi‐hydrates M3BiBr6 ⋅
H2O. Both, the incorporation of water and the reverse process proceed without the host structure being changed. The inclusion of crystal water was also confirmed by IR‐spectroscopy, thermal gravimetric analysis and mass spectrometry. The modification tP‐Cs3BiBr6 features a crystal structure with higher density and does not accommodate water.
Barriers to Effective Climate Change Management in Zimbabwe’s Rural Communities
Authors: Nyahunda Louis , Tirivangasi Happy Mathew 
Published: December 2020

AbstractThe daunting effects of climate change are more visible and acute among rural people in most developing countries. Smallholder farmers in rural communities are more encumbered by climate change impacts and they have been reeling with climate induced shocks for some time. Their vulnerability to climate change impacts is aggravated by high dependence on the climate volatile natural resource base, high poverty levels, lack of adaptive capacity, low educational levels, and lack of technoscience-based technologies among other key compounding factors. In the light of this, Zimbabwe is still crawling to implement and administer effective climate change management measures aimed at disaster risk reduction and management, vulnerability reduction, social resilience, and capacity building because of political and socioeconomic quagmires trapping the country. Consequently, rural people are the hardest hit by these developments. Climate change management connotes a human intervention to reduce the sources or enhance the sinks of greenhouse gases and adjustment to actual or expected climate and its effects, in order to moderate harm or exploit beneficial opportunities through mitigation and adaptation. Nevertheless, rural people are on record of engaging in a plethora of activities to manage climate change and its actual or potential risks. However, their efforts are marred by an avalanche of setbacks which serve as barriers to climate change management. Against this backdrop, this book chapter intends to delineate the factors serving as barriers to climate change management in Zimbabwe’s rural communities.
A Taste of the Sea: Artisanal Fishing Communities in the Philippines
Authors: Turgo Nelson 
Published: December 2020

AbstractThe Philippines remains one of the top suppliers of seafarers to the global merchant fleet. In the 2015 BIMCO Manpower Report on seafarer supply countries, the Philippines ranked first for ratings and second for officers with 363,832 Filipino seafarers deployed to ocean-going merchant vessels in 2014 and accounting for 28% of the global supply of seafarers (MARINA 2015). Seafarers are crucial in keeping the Philippine economy afloat and in 2018, Filipino seafarers sent home USD 6.14 billion (Hellenic Shipping News 2019), accounting for about a fifth of the USD 32.2 billion overseas workers sent home that year (Inquirer 2019). The Philippines has developed as a major player in the crewing sector of the global maritime industry primarily because of its maritime history (Giraldez 2015; Mercene 2007; Schurz 1939), its maritime geography and the continued centrality of the sea to many people’s lives (as attested to by the presence of the myriad fishing communities dotted around the many islands of the country) (Warren 2003, 2007), the economic liberalisation of the 1970s and the concomitant institutionalisation of the labour export policies as enacted by Philippine governments since the presidency of Ferdinand Marcos whose latter policy saw many Filipinos seeking employment overseas (Asis 2017; Kaur 2016; Wozniak 2015).
The Rhythms of Shipboard Life: Work, Hierarchy, Occupational Culture and Multinational Crews
Authors: Sampson Helen 
Published: December 2020

AbstractSeveral words repeatedly crop up when you ask a seafarer working in the international cargo fleet to describe a life at sea: ‘boring’, is one; ‘lonely’ is another; and the word ‘sacrifice’ is used very frequently as well. Most contemporary seafarers are recruited from developing economies where well-paid opportunities for work ashore are scarce and, if they can be found at all, are only available to highly skilled or qualified personnel. As a result, the money that can be earned at sea by both officers and ratings is often unparalleled and this encourages people to seek work as a seafarer when they are young. It also keeps many of them coming back to sea as they get older (as described so vividly by Baum-Talmor in Chap. 5) despite having come to grips with some of the rather unglamorous aspects of the job.
Adaptation, Migration, Advocacy. A Climate Change Curriculum for Out-of-School Children in Badin, Sindh
Authors: Japanwala Natasha 
Published: December 2020

AbstractThis chapter identifies the urgency for climate change education in vulnerable communities that are already experiencing the effects of climate change-related disasters. Designing curricula for vulnerable communities, in this case out-of-school youth in Badin, a rural district in Pakistan’s Sindh province, demands a focus on strategies that can be leveraged for survival. This chapter illustrates the need to match curriculum design with research and reportage about the needs communities are facing. In Badin, where the local economy is driven by agriculture and threatened by the salinization of land as well as an increased risk to flooding, the possibility of migration is real. This shifts our understanding of what adaptation and mitigation mean for this population—youth need to be prepared not only to survive where they are, but to survive where they might end up.Vulnerable communities tend to reside in districts where the rates of literacy, school enrolment and retention are low—this is certainly the case in Badin. This curriculum had to rely on pedagogies for which literacy was not a pre-requisite. Project-based learning provided a unique solution to the conundrum of designing a no-literacy curriculum to teach strategies for survival in a community where best practices for adaptation, mitigation or migration have not yet been established: it allowed youth to work in teams, building their social and collaborative skills, to develop their own solutions and recognize the power of their own voice to advocate for their rights.
Applied Artifact-Based Analysis for Architecture Consistency Checking
Authors: Greifenberg Timo , Hillemacher Steffen , Hölldobler Katrin 
Published: December 2020

AbstractThe usage of models within model-driven software development aims at facilitating complexity management of the system under development and closing the gap between the problem and the solution domain. Utilizing model-driven software development (MDD) tools for agile development can also increase the complexity within a project. The huge number of different artifacts and relations, their different kinds, and the high degree of automation hinder the understanding, maintenance, and evolution within MDD projects. A systematic approach to understand and manage MDD projects with a focus on its artifacts and corresponding relations is necessary to handle the complexity. The artifact-based analysis presented in this paper is such an approach. This paper gives an overview of different contributions of the artifact-based analysis but focuses on a specific kind of analysis: architecture consistency checking of model-driven development projects. By applying this kind of analyses, differences between the desired architecture and the actual architecture of the project at a specific point in time can be revealed.
An Overview of Chinese Thinking About Deterrence
Authors: Cheng Dean 
Published: December 2020

AbstractAll major powers undertake deterrence behaviour, as an integral part of their foreign and security policy. This includes the People’s Republic of China (PRC). The PRC, however, comes from a different strategic tradition than the United States; therefore, understanding Chinese views of deterrence has become salient. This is complicated by the evolution in Chinese thinking about deterrence, as it has sought to incorporate various elements of national power.