bluuebunny/crossref_metadata_2025 huggingface dataset:
Exploiting the biological response of two Serratia fonticola strains to the critical metals, gallium and indium
Authors: Caldeira Joana B. , Morais Paula V. , Branco Rita
Published: November 2020

The use of microorganisms that allows the recovery of critical high-tech elements such as gallium (Ga) and indium (In) has been considered an excellent eco-strategy. In this perspective, it is relevant to understand the strategies of Ga and In resistant strains to cope with these critical metals. This study aimed to explore the effect of these metals on two Ga/In resistant strains and to scrutinize the biological processes behind the oxidative stress in response to exposure to these critical metals. Two strains of Serratia fonticola, A3242 and B2A1Ga1, with high resistance to Ga and In, were submitted to metal stress and their protein profiles showed an overexpressed Superoxide Dismutase (SOD) in presence of In. Results of inhibitor-protein native gel incubations identified the overexpressed enzyme as a Fe-SOD. Both strains exhibited a huge increase of oxidative stress when exposed to indium, visible by an extreme high amount of reactive oxygen species (ROS) production. The toxicity induced by indium triggered biological mechanisms of stress control namely, the decrease in reduced glutathione/total glutathione levels and an increase in the SOD activity. The effect of gallium in cells was not so boisterous, visible only by the decrease of reduced glutathione levels. Analysis of the cellular metabolic viability revealed that each strain was affected differently by the critical metals, which could be related to the distinct metal uptakes. Strain A3242 accumulated more Ga and In in comparison to strain B2A1Ga1, and showed lower metabolic activity. Understanding the biological response of the two metal resistant strains of S. fonticola to stress induced by Ga and In will tackle the current gap of information related with bacteria-critical metals interactions.
Historical predictability of rainfall erosivity: a reconstruction for monitoring extremes over Northern Italy (1500–2019)
Authors: Diodato Nazzareno , Ljungqvist Fredrik Charpentier , Bellocchi Gianni
Published: November 2020

Erosive storms constitute a major natural hazard. They are frequently a source of erosional processes impacting the natural landscape with considerable economic consequences. Understanding the aggressiveness of storms (or rainfall erosivity) is essential for the awareness of environmental hazards as well as for knowledge of how to potentially control them. Reconstructing historical changes in rainfall erosivity is challenging as it requires continuous time-series of short-term rainfall events. Here, we present the first homogeneous environmental (1500–2019 CE) record, with the annual resolution, of storm aggressiveness for the Po River region, northern Italy, which is to date also the longest such time-series of erosivity in the world. To generate the annual erosivity time-series, we developed a model consistent with a sample (for 1981–2015 CE) of detailed Revised Universal Soil Loss Erosion-based data obtained for the study region. The modelled data show a noticeable descending trend in rainfall erosivity together with a limited inter-annual variability until ~1708, followed by a slowly increasing erosivity trend. This trend has continued until the present day, along with a larger inter-annual variability, likely associated with an increased occurrence of short-term, cyclone-related, extreme rainfall events. These findings call for the need of strengthening the environmental support capacity of the Po River landscape and beyond in the face of predicted future changing erosive storm patterns.
Future changes in monsoon duration and precipitation using CMIP6
Authors: Moon Suyeon , Ha Kyung-Ja
Published: November 2020

Future change in summertime rainfall under a warmer climate will impact the lives of more than two-thirds of the world’s population. However, the future changes in the duration of the rainy season affected by regional characteristics are not yet entirely understood. We try to understand changes in the length of the rainy season as well as the amounts of the future summertime precipitation, and the related processes over regional monsoon domains using phase six of the Coupled Model Intercomparison Project archive. Projections reveal extensions of the rainy season over the most of monsoon domains, except over the American monsoon. Enhancing the precipitation in the future climate has various increasing rates depending on the subregional monsoon, and it is mainly affected by changes in thermodynamic factors. This study promotes awareness for the risk of unforeseen future situations by showing regional changes in precipitation according to future scenarios.
Critical charge transport networks in doped organic semiconductors
Authors: Hofacker Andreas
Published: November 2020

Intrinsic organic small molecule and polymer materials are insulators. The discovery that polymers can be made highly conductive by doping has therefore sparked strong interest in this novel class of conductors. More recently, efficient doping of small molecule materials has also been achieved and is now a key technology in the multi-billion dollar organic light emitting diode industry. Nevertheless, a comprehensive description of charge transport in the presence of doping is still missing for organic semiconductors with localized electronic states. Here, we present a theoretical and computational approach based on percolation theory and quantitatively predict experimental results from the literature for the archetype small molecule materials ZnPc, F8ZnPc and C60. We show that transport in the complex potential landscape that emerges from the presence of localized charges can be aptly analyzed by focusing on the network properties of transport paths instead of just the critical resistance. Specifically, we compute the activation energy of conductivity and the Seebeck energy and yield excellent agreement with experimental data. The previously unexplained increase of the activation energy at high doping concentrations can be clarified by our approach.
Theory and computation of nuclear shielding
Authors: Kupka Teobald
Published: November 2020

A review of the literature published from January to December 2019 on theoretical aspects of nuclear magnetic shielding is presented. It covers both non-relativistic and relativistic prediction of nuclear shielding at both DFT and ab initio levels of theory. Benchmark studies on small molecular systems, corrections due to solvent effect and rovibrational averaging, as well as experimental studies on absolute shielding scale determination are covered.
Nuclear spin relaxation
Authors: Kowalewski Jozef
Published: November 2020

The review covers the progress in the field of NMR relaxation in fluids primarily during 2019. Since the topic is returning to this volume SPR after a break of a few years, some highlights of the relaxation literature from the period 2014–18 are mentioned. The emphasis is on comparatively simple liquids and solutions of physico-chemical and chemical interest, as in previous periods, but selected biophysics-related topics (including some work on relaxation in solid biomaterials) and relaxation-related studies on more complex systems (macromolecular solutions, liquid crystalline systems, glassy and porous materials) are also covered. Section 2 of the chapter is concerned with general, physical and experimental aspects of nuclear spin relaxation, while Section 3 is concentrated on applications.
Recent development and applications of NMR in industry
Authors: Elipe Maria Victoria Silva
Published: November 2020

The chapter reviews the recent technology developments and applications of NMR in industry from 2015 to middle 2019. The chapter is divided into sections focused on applications of hyphenated NMR as a continuation of the review article published in 2016, expanding the areas of low and high field NMR for process monitoring, and including sections on specific examples for the application of solid state NMR in the pharmaceutical industry, other applications on low field NMR beyond process monitoring, contributions on NMR in the pharmaceutical, food and petroleum industry, relative configuration of molecules by NMR, and recent magnet technology development.
Direct coupling of paper spray mass spectrometry and four-phase electroextraction sample preparation
Authors: Amador Victoria Silva , Moreira Juliane Soares , Augusti Rodinei , Orlando Ricardo Mathias , Piccin Evandro
Published: November 2020

The first coupling between PS-MS and electroextraction (EE). Sorption is directly performed on the PS paper, with subsequent prompt analysis. No off-line step is required.
Colorimetric discrimination of nucleoside phosphates based on catalytic signal amplification strategy and its application to related enzyme assays
Authors: Kang Seungyoon , Park Byoung Yong , Lee Suji , Lee Namgeol , Han Min Su
Published: November 2020

Colorimetric discrimination of nucleoside phosphates was achieved based on a catalytic signal amplification strategy. This method showed unusual selectivity for AMP and ADP compared to highly charged ATP and PPi.
A novel hybrid filter/wrapper method for feature selection in archaeological ceramics classification by laser-induced breakdown spectroscopy
Authors: Ruan Fangqi , Hou Lin , Zhang Tianlong , Li Hua
Published: November 2020

Laser-induced breakdown spectroscopy (LIBS) has been appreciated as a valuable analytical tool in the cultural heritage field owing to its unique technological superiority, particularly in combination with chemometric methods.
Design and application of intramolecular vinylogous Michael reaction for the construction of 2-alkenyl indoles
Authors: Harish Battu , Yadav Sanjay , Suresh Surisetti
Published: November 2020

A base mediated intramolecular vinylogous Michael addition has been disclosed for the first time for the construction of indoles and the synthesis of a wide range of 2-alkenyl indole derivatives in high yields.
Gas phase identification of the elusive oxaziridine (cyclo-H2CONH) – an optically active molecule
Authors: Singh Santosh K. , La Jeunesse Jesse , Zhu Cheng , Kleimeier N. Fabian , Chen Kuo-Hsin , Sun Bing-Jian , Chang Agnes H. H. , Kaiser Ralf I.
Published: November 2020

First detection of the chiral oxaziridine (cyclo-H2CONH) molecule.
Antimicrobial enzymatic biofuel cells
Authors: Xiao Xinxin , Ryan Michael P. , Leech Dónal , Zhang Jingdong , Magner Edmond
Published: November 2020

A compact antibiotic delivery system based on enzymatic biofuel cells was prepared, in which ampicillin was released when discharged in the presence of glucose and O2.
An overview of CO32−/HCO3−binding by aerial CO2fixation within the self-assemblies of hydrogen-bond donor scaffolds
Authors: Manna Utsab , Das Gopal
Published: November 2020

A comprehensive account of the F−/OH−-induced atmospheric CO2fixation as carbonate/bicarbonate anion(s) within the self-assemblies of artificial receptors are demonstrated in the highlight.
A different approach: highly encapsulating macrocycles being used as organic tectons in the building of CPs
Authors: Esteban-Muriel Agustín , Laglera-Gándara Carlos J. , Mato-Iglesias Marta , Tripier Raphaël , Beyler Maryline , de Blas Andrés , Rodríguez-Blas Teresa
Published: November 2020

For the first time, the cross-bridged cyclam unit is used as an organic tecton to build coordination polymers.
Effect of reactant sequence on the structure and properties of self-assembled TiO2 microspheres with exposed {001} surfaces
Authors: Hu Kangkai , E Lei , Li Wei , Lai Liuyuan , Zhao Dan , Zhao Wei , Xu Rui
Published: November 2020

Highly exposed {001} surfaces of ITD-TiO2 and IDT-TiO2 microspheres with self-assembled hierarchical structure were prepared by the two-step hydrothermal method. The degradation rate of MO by ITD-TiO2 was 99.0% after UV-light irradiation for 3.0 h.
A theoretical study of atomically dispersed MN4/C (M = Fe or Mn) as a high-activity catalyst for the oxygen reduction reaction
Authors: Xu Hao , Wang Dan , Yang Peixia , Liu Anmin , Li Ruopeng , Li Yun , Xiao Lihui , Zhang Jinqiu , An Maozhong
Published: November 2020

MN4 is the ORR active site of MN4/C, which can promote the reaction process to proceed through a four-electron pathway.
Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations
Authors: Miyagawa K. , Yamanaka S. , Isobe H. , Shoji M. , Kawakami T. , Taniguchi M. , Okumura M. , Yamaguchi K.
Published: November 2020

Domain-based local pair natural orbital coupled cluster single and double with triple perturbation correction methods were performed to elucidate the stabilities of 10 intermediate structures of the CaMn4Ox cluster of the oxygen evolving complex of photosystem II.
Hyper–Rayleigh scattering in 2D redox exfoliated semi-metallic ZrTe2 transition metal dichalcogenide
Authors: da Silva-Neto Manoel L. , Barbosa-Silva Renato , de Araújo Cid B. , de Matos Christiano J. S. , Jawaid Ali M. , Ritter Allyson J. , Vaia Richard A. , Gomes Anderson S. L.
Published: November 2020

Nonlinear optical characterization of nanostructured layered transition metal dichalcogenides (LTMDs) is of fundamental interest for basic knowledge and applied purposes.
Interpreting time-resolved photoluminescence of perovskite materials
Authors: Péan Emmanuel V. , Dimitrov Stoichko , De Castro Catherine S. , Davies Matthew L.
Published: November 2020

Evaluation of commonly used models to fit the TRPL of perovskites; retrieving meaningful data requires careful choice of excitation fluence.
N-Heterocyclic carbene (NHC)-catalyzed oxidative [3+2] annulation of dioxindoles and enals: mechanism, role of NHC, role of a mixture of bases with different strength, and origin of stereoselectivity
Authors: Hosseinzadeh Elaheh , Heydari Akbar
Published: November 2020

In-depth understanding of the mechanism of N-heterocyclic carbene catalyzed reactions in the presence of a mild oxidant is considered.
Extended conjugation of ESIPT-type dopants in nematic liquid crystalline phase for enhancing fluorescence efficiency and anisotropy
Authors: Zhang Wanying , Suzuki Satoshi , Sakurai Tsuneaki , Yoshida Hiroyuki , Tsutsui Yusuke , Ozaki Masanori , Seki Shu
Published: November 2020

Introduction of an alkylated phenylene–ethynylene group in HBT gives rise in its quantum yield from 0.01 to 0.20 in toluene and from 0.07 to 0.32 in a nematic liquid crystal host with high anisotropy.
Cell primitive-based biomimetic functional materials for enhanced cancer therapy
Authors: Luo Guo-Feng , Chen Wei-Hai , Zeng Xuan , Zhang Xian-Zheng
Published: November 2020

This review provides a comprehensive understanding of the combination of cell primitives and synthetic materials for constructing function-enhanced hybrid materials in the fight against cancer.
Advances in polycyclization cascades in natural product synthesis
Authors: Jiang Yubo , McNamee Ryan E. , Smith Philip J. , Sozanschi Ana , Tong Zixuan , Anderson Edward A.
Published: November 2020

Cascade reactions are among the most powerful means to achieve the construction of multiple ring systems in a single step. This tutorial review describes recent advances in the use of polycyclization cascades in natural product synthesis.
A Cd(ii) and Zn(ii) selective naphthyl based [2]rotaxane acts as an exclusive Zn(ii) sensor upon further functionalization with pyrene
Authors: Bej Somnath , Nandi Mandira , Ghosh Pradyut
Published: November 2020

A new pyrene derived multi-functional [2]rotaxane is synthesized using click chemistry via Ni2+ templating and π–π stacking interaction and it acts as a selectively responsive sensor for Zn2+ ions.
Facile and sustainable etherification of ethyl cellulose towards excellent UV blocking and fluorescence properties
Authors: Li Bowen , Xu Chaoqun , Liu Liang , Yu Juan , Fan Yimin
Published: November 2020

A novel cellulose phenyl propylene ketone ether was efficiently prepared via a hydroxyl–yne click reaction at room temperature.
Nature inspired singlet oxygen generation to access α-amino carbonyl compoundsvia1,2-acyl migration
Authors: Schilling Waldemar , Zhang Yu , Sahoo Prakash Kumar , Sarkar Samir Kumar , Gandhi Sivaraman , Roesky Herbert W. , Das Shoubhik
Published: November 2020

We have discovered chlorophyll catalyzed 1,2-acyl migration reactions to achieve α-amino carbonyl compounds directly from the enaminones.
Engineering inclined orientations of piezoelectric films for integrated acoustofluidics and lab-on-a-chip operated in liquid environments
Authors: Fu Yong-Qing , Pang Hua-Feng , Torun Hamdi , Tao Ran , McHale Glen , Reboud Julien , Tao Kai , Zhou Jian , Luo Jingting , Gibson Desmond , Luo Jikui , Hu PingAn
Published: November 2020

Engineering orientations of inclined piezoelectric films allows simultaneous generation of multiple acoustic wave modes with multiple biosensing and acoustofluidic functions for an effective and integrated acoustic wave based lab-on-a-chip.
Three-dimensional visualization and analysis of flowing droplets in microchannels using real-time quantitative phase microscopy
Authors: Luo Yingdong , Yang Jinwu , Zheng Xinqi , Wang Jianjun , Tu Xin , Che Zhizhao , Fang Jiakun , Xi Lei , Nguyen Nam-Trung , Song Chaolong
Published: November 2020

We present real-time quantitative phase microscopy (RT-QPM) that can be used for on-chip three-dimensional visualization of droplets and high-throughput quantitative molecular measurement via real-time extraction of sample-induced phase variation.
Hyperspectral imaging-based exosome microarray for rapid molecular profiling of extracellular vesicles
Authors: Wang Yifei , Zhang Qinming , Yuan Wang , Wang Yixuan , Loghry Hannah J. , Zhao Zijian , Kimber Michael J. , Dong Liang , Lu Meng
Published: November 2020

A high-throughput hyperspectral image-based exosome (EV) microarray technology to differentiate EVs released by similar cell types or phenotypes.
Trends in additively manufactured microfluidics, microreactors and catalytic materials
Authors: Rogolino Andrea , Savio Gianpaolo
Published: November 2020

Additive manufacturing has the potential to replace costly and cumbersome traditional techniques even in the fabrication of sub-millimetre devices. Microfluidic and catalytic materials will soon be fabricated by scientists in their own labs.
Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks
Authors: Desgranges Caroline , Delhommelle Jerome
Published: November 2020

Combined machine learning-molecular simulations protocols for the prediction and exploration of free energy surfaces.
Plasma membrane H+ pump at a crossroads of acidic and iron stresses in yeast-to-hypha transition
Authors: Cogo Antônio Jesus Dorighetto , Façanha Arnoldo Rocha , da Silva Teixeira Layz Ribeiro , de Souza Sávio Bastos , da Rocha Janiélio Gonçalves , Figueira Frederico Firme , Eutrópio Frederico Jacob , Bertolazi Amanda Azevedo , de Rezende Carlos Eduardo , Krohling Cesar Abel , Okorokov Lev A , Cruz Cristina , Ramos Alessandro Coutinho , Okorokova-Façanha Anna L
Published: November 2020

Iron is an essential nutrient but is toxic in excess mainly under acidic conditions. Yeasts have emerged as low cost, highly efficient soil inoculants for the decontamination of metal-polluted areas, harnessing an increasing understanding of their metal tolerance mechanisms. Here, we investigated the effects of extracellular iron and acid pH stress on the dimorphism of Yarrowia lipolytica. Its growth was unaffected by 1 or 2 mM FeSO4, while a strong cellular iron accumulation was detected. However, the iron treatments decreased the hyphal length and number, mainly at 2 mM FeSO4 and pH 4.5. Inward cell membrane H+ fluxes were found at pH 4.5 and 6.0 correlated with a pH increase at the cell surface and a conspicuous yeast-to-hypha transition activity. Conversely, a remarkable H+ efflux was detected at pH 3.0, related to the extracellular microenvironment acidification and inhibition of yeast-to-hypha transition. Iron treatments intensified H+ influxes at pH 4.5 and 6.0 and inhibited H+ efflux at pH 3.0. Moreover, iron treatments inhibited the expression and activities of the plasma membrane H+-ATPase, with the H+ transport inhibited to a greater extent than the ATP hydrolysis, suggesting an iron-induced uncoupling of the pump. Our data indicate that Y. lipolytica adaptations to high iron and acidic environments occur at the expense of remodelling the yeast morphogenesis through a cellular pH modulation by H+-ATPases and H+ coupled transporters, highlighting the capacity of this non-conventional yeast to accumulate high amounts of iron and its potential application for bioremediation.
Synthesis of high quality 2D carbide MXene flakes using a highly purified MAX precursor for ink applications
Authors: Seok Shi-Hyun , Choo Seungjun , Kwak Jinsung , Ju Hyejin , Han Ju-Hyoung , Kang Woo-Seok , Lee Joonsik , Kim Se-Yang , Lee Do Hee , Lee Jungsoo , Wang Jaewon , Song Seunguk , Jo Wook , Jung Byung Mun , Chae Han Gi , Son Jae Sung , Kwon Soon-Yong
Published: November 2020

A method of pelletizing raw materials was used to tackle unwarranted variations in MXene products depending on the parent MAX phases, manufacturing techniques, and preparation parameters, enabling a direct painting process on various surfaces for ink applications.
NH3absorption in Brønsted acidic imidazolium- and ammonium-based ionic liquids
Authors: Makino Takashi , Kanakubo Mitsuhiro
Published: November 2020

The Brønsted ionic liquids, consisting of sulfo and carboxy groups, absorbed larger amounts of NH3than the nonfunctionalized ionic liquids. The spectroscopic analyses indicated that the Brønsted ionic liquids absorbed NH3physically and chemically.
On the role of the vinylsulfoxide side chain of dirchromone towards its bioactivities
Authors: St-Gelais Alexis , Alsarraf Jérôme , Legault Jean , Mihoub Mouadh , Pichette André
Published: November 2020

The peculiar vinylsulfoxide side chain of dirchromone plays a pivotal role in the bioactivity of this novel pharmacophore.
Chiral cyclometalated iridium complexes for asymmetric reduction reactions
Authors: Smith Jennifer , Kacmaz Aysecik , Wang Chao , Villa-Marcos Barbara , Xiao Jianliang
Published: November 2020

A series of chiral iridacycles have been synthesised and shown to be moderately enantioselective in asymmetric transfer hydrogenation reactions.
Pd-Catalyzed asymmetric [5 + 2] cycloaddition of vinylethylene carbonates and cyclic imines: access to N-fused 1,3-oxazepines
Authors: Ahn Hye-In , Park Jong-Un , Xuan Zi , Kim Ju Hyun
Published: November 2020

A facile route to access enantioenriched N-fused 1,3-oxazepines via Pd-catalyzed asymmetric [5 + 2] cycloaddition of vinylethylene carbonates and cyclic imines has been developed.
Hancockiamides: phenylpropanoid piperazines from Aspergillus hancockii are biosynthesised by a versatile dual single-module NRPS pathway
Authors: Li Hang , Lacey Alastair E. , Shu Si , Kalaitzis John A. , Vuong Daniel , Crombie Andrew , Hu Jinyu , Gilchrist Cameron L. M. , Lacey Ernest , Piggott Andrew M. , Chooi Yit-Heng
Published: November 2020

The hancockiamides are an unusual new family of N-cinnamoylated piperazines from the Australian soil fungus Aspergillus hancockii, originating from mixed nonribosomal peptide and phenylpropanoid pathways.
Impact of oxygen defects on a ferromagnetic CrI3 monolayer
Authors: Sainbileg Batjargal , Batsaikhan Erdembayalag , Hayashi Michitoshi
Published: November 2020

This work shows that the natural oxygen defects in the CrI3 monolayer, a first 2D magnet, enrich its structural, electronic, and magnetic properties, offering an effective way of tuning the functionality of CrI3 monolayer and other ultrathin magnets.
Exploring the use of a writing-to-learn activity embedded with multiple modes using ‘Popplet’ on pre-university students’ alternative conceptions on transition metals
Authors: Balasundram Nilavathi , Karpudewan Mageswary
Published: November 2020

A study of transition metals includes studying the physical and chemical properties of first-row d block metals in the Periodic Table. The curriculum on transition metals emphasizes learning the physical and chemical properties and is a lecture-based strategy that is predominately employed by teachers to transfer the knowledge on properties of the metals. As the teacher-centred strategy is unable to promote conceptual change, students frequently retain incorrect alternative conceptions about the metals. Literature indicates that multiple modes of representation embedded within the writing to learn activity facilitated learning and improved understanding of several scientific concepts. Literature also indicates that using a digital platform to create the writing encourages embedding of multiple modes. Modes such as diagrams, chemical equations, graphs, chemical formulae, and tables are often employed to illustrate the properties of transition metals. Hence, in this study, an attempt was made to encourage embedding modes commonly associated with transition metals into a writing-to-learn activity using the ‘Popplet’ application communicating the information on the properties of metals to their peers. The study explored the effect of embedding multiple modes of representation within a writing-to-learn activity using ‘Popplet’ in reducing the alternative conceptions on transition metals. For this purpose, 81 pre-university students responded to a diagnostic test administered as a pre-test before the writing-to-learn activity and post-test after the activity. From the pre-test, the alternative conceptions held by the students were identified. The post-test results showed a smaller number of students with the alternative conceptions identified in the pre-test. The paired sample t-test shows that the difference between the pre and post-test means is significant. The qualitative interview responses provided insights into how embedding the modes within the writing activity using ‘Popplet’ reduces the alternative conceptions. The findings of the study inform the teachers of an alternative student-centred approach to teaching the lessons on transition metals. This study introduces multiple modes of representation embedded within a writing-to-learn activity using ‘Popplet’ as an approach that promotes conceptual change.
Regiodivergent synthesis of pyrazino-indolines vs. triazocines via α-imino carbenes addition to imidazolidines
Authors: Guarnieri-Ibáñez Alejandro , de Aguirre Adiran , Besnard Céline , Poblador-Bahamonde Amalia I. , Lacour Jérôme
Published: November 2020

Hexahydropyrazinoindoles are prepared in a single step from N-sulfonyl triazoles and imidazolidines. Of mechanistic importance, a regiodivergent reactivity can be engineered towards the exclusive formation of 8-membered ring 1,3,6-triazocines.
Structural and rheological aging in model attraction-driven glasses by Rheo-SANS
Authors: Gordon Melissa B. , Kloxin Christopher J. , Wagner Norman J.
Published: November 2020

We develop a quantitative relationship between macroscopic properties and underlying microstructure during colloidal glass aging using rheology and neutron scattering.
A superhydrophobic and porous polymer adsorbent with large surface area
Authors: Gong Li , Wu Wenhao , Lin Daohui , Yang Kun
Published: November 2020

A superhydrophobic hypercrosslinked microporous polymer adsorbent, SHMP-1 was synthesized from 1,3,5-trinaphthylbenzene by cross-linking of methylene. SHMP-1 has the largest specific surface area of 2100 m2 g−1 among superhydrophobic materials.
A supramolecular-confinement pyrolysis route to ultrasmall rhodium phosphide nanoparticles as a robust electrocatalyst for hydrogen evolution in the entire pH range and seawater electrolysis
Authors: Liu Shoujie , Chen Yinjuan , Yu Li , Lin Yan , Liu Zhi , Wang Minmin , Chen Yanju , Zhang Chao , Pan Yuan , Liu Yunqi , Liu Chenguang
Published: November 2020

A supramolecular-confinement pyrolysis route was proposed for the synthesis of an ultrasmall rhodium phosphide nanocatalyst for pH-universal and direct electrolysis of seawater into hydrogen.
Sequential release of double drug (graded distribution) loaded gelatin microspheres/PMMA bone cement
Authors: Chen Lei , Tang Yufei , Zhao Kang , Zha Xiang , Wei Min , Tan Quanchang , Wu Zixiang
Published: November 2020

Drugs are loaded into PMMA bone cement to reduce the risk of infection in freshly implanted prostheses or to promote the differentiation and growth of osteoblasts.
A bone regeneration strategy via dual delivery of demineralized bone matrix powder and hypoxia-pretreated bone marrow stromal cells using an injectable self-healing hydrogel
Authors: Li Donghai , Yang Zhouyuan , Zhao Xin , Luo Yue , Ou Yi , Kang Pengde , Tian Meng
Published: November 2020

Dual delivery of demineralized bone matrix (DBM) powder and hypoxia-pretreated bone marrow stromal cells (BMSCs) using an injectable self-healing hydrogel enhances bone regeneration.
Preparation of graphene oxide (GO)/lanthanum coordination polymers for enhancement of bactericidal activity
Authors: Wang Jia , Shan Zezhi , Tan Xiao , Li Xinxiang , Jiang Zhenqi , Qin Jieling
Published: November 2020

The synthesized GO/lanthanum coordination polymers exhibit broad-spectrum antibacterial activities against seven typicalPathogenic bacteria, are compatible with large-scale preparation and can be harnessed as antibacterial compounds.
Enhancing NIR emission in ZnAl2O4:Nd,Ce nanofibers by co-doping with Ce and Nd: a promising biomarker material with low cytotoxicity
Authors: Rojas-Hernandez Rocío Estefanía , Rubio-Marcos Fernando , Gorni Giulio , Marini Carlo , Danilson Mati , Pascual Laura , Ichikawa Rodrigo Uchida , Hussainova Irina , Fernandez José Francisco
Published: November 2020

Development of new near infrared luminescent (NIR) emitters improves our understanding of their fundamental structure–property relationships.
Carbon encapsulation of MoS2 nanosheets to tune their interfacial polarization and dielectric properties for electromagnetic absorption applications
Authors: Ye Song , Xie Aming , Wu Fan , Cai Zhiwei , Liu Xu , Tao Tian , Chang Gang , He Yunbin
Published: November 2020

Electrical conductivity and interfacial polarization are two crucial factors that affect the electromagnetic absorption (EMA) performance of dielectric semiconductors.
Enhanced amperometric acetone sensing using electrospun non-stoichiometric WO3−x nanofibers
Authors: Imran Muhammad , Alenezy Ebtsam , Sabri Ylias , Wang Tony , Motta Nunzio , Tesfamichael Tuquabo , Sonar Prashant , Shafiei Mahnaz
Published: November 2020

We report on a highly sensitive amperometric gas sensing device that employs electrospun tungsten oxide (WO3−x) nanofibers thus enabling trace levels (concentrations 1.2–12.5 ppm) of acetone vapor to be detected when operating at 350 °C.
Electronic structure and intrinsic dielectric polarization of defect-engineered rutile TiO2
Authors: Mandal Suman , Skála Tomáš , Menon Krishnakumar S. R.
Published: November 2020

Electronic structure, defect-states, doped electron localization, and their connection with macroscopic polarization for Nb + In co-doped TiO2 are systematically investigated.
Evolution of the truncated disc and inner hot-flow of GX 339–4
Authors: Chainakun P. , Luangtip W. , Young A. J. , Thongkonsing P. , Srichok M.
Published: November 2020

Aims. We study the changes in geometry of the truncated disc and the inner hot-flow of GX 339–4 by analysing the power spectral density (PSD) extracted from six XMM-Newton observations taken at the very end of an outburst.

Methods. We developed a theoretical model of the PSD of GX 339–4 in the 0.3–0.7 keV (thermal-reverberation-dominated) and 0.7–1.5 keV (disc-continuum-dominated) energy bands. The model assumes the standard accretion disc to be truncated at a specific radius, inside of which are two distinct hot-flow zones: one spectrally soft and the other spectrally hard. The effects of disc fluctuations and thermal reverberation are taken into account.

Results. This model successfully produces the traditional bumpy PSD profiles and provides good fits to the GX 339–4 data. The truncation radius is found to increase from rtrc ∼ 10 to 55rg as the source luminosity decreases, confirming that the truncation radius can be characterized as a function of luminosity. Keeping in mind the large uncertainty in previous measurements of the truncation radius, our values are larger than some obtained from spectroscopic analysis, but smaller than those implied by reverberation lag analysis. Furthermore, the size of two inner hot-flow zones that are spectrally hard and spectrally soft also increases from ∼5 to 27rg and from ∼3 to 26rg, respectively, as the flux decreases. We find that the radial range of the inner hard zone is always larger than the range of the soft hot-flow zone, but by a comparatively small factor of ∼1.1–2.2
Discovery of O stars in the tidal Magellanic Bridge
Authors: Ramachandran V. , Oskinova L. M. , Hamann W.-R.
Published: November 2020

The Magellanic Bridge, stretching between the Small and the Large Magellanic Cloud (SMC and LMC), is the nearest tidally stripped intergalactic environment. The Bridge has a significantly low average metallicity of Z ≲ 0.1 Z⊙. Here we report the first discovery of O-type stars in the Magellanic Bridge. Three massive O stars were identified thanks to the archival spectra obtained by the ESO’s Very Large Telescope FLAMES instrument. We analyze the spectra of each star using the Potsdam Wolf-Rayet (PoWR) non-local thermodynamic equilibrium model atmosphere code, which provides the physical parameters, ionizing photon fluxes, and surface abundances. The ages of the newly discovered O stars suggest that star formation in the Bridge is ongoing. Furthermore, the discovery of O stars in the Bridge implies that tidally stripped galactic tails containing low-density but highly dynamical gas are capable of producing massive O stars. The multi-epoch spectra indicate that all three O stars are binaries. Despite their spatial proximity to one another, these O stars are chemically distinct. One of them is a fast-rotating giant with nearly LMC-like abundances. The other two are main-sequence stars that rotate extremely slowly and are strongly metal depleted. We discover the most nitrogen-poor O star known to date. Taking into account the previous analyses of B stars in the Bridge, we interpret the various metal abundances as the signature of a chemically inhomogeneous interstellar medium (ISM), suggesting that the Bridge gas might have accreted during multiple episodes of tidal interaction between the Clouds. Attributing the lowest derived metal content to the primordial gas, the time of the initial formation of the Bridge may date back several billion years. Using the Gaia and Galex color-magnitude diagrams, we roughly estimate the total number of O stars in the Bridge and their total ionizing radiation. Comparing this with the energetics of the diffuse ISM, we find that the contribution of the hot stars to the ionizing radiation field in the Bridge is less than 10% and conclude that the main sources of ionizing photons are leaks from the LMC and SMC. We estimate a lower limit for the fraction of ionizing radiation that escapes from these two dwarf galaxies.
Physics of ULIRGs with MUSE and ALMA: The PUMA project
Authors: Perna M. , Arribas S. , Pereira Santaella M. , Colina L. , Bellocchi E. , Catalán-Torrecilla C. , Cazzoli S. , Crespo Gómez A. , Maiolino R. , Piqueras López J. , Rodríguez del Pino B.
Published: November 2020

Context. Ultraluminous infrared galaxies (ULIRGs) are characterised by extreme starburst (SB) and active galactic nucleus (AGN) activity, and are therefore ideal laboratories for studying the outflow phenomena and their feedback effects. We have recently started a project called Physics of ULIRGs with MUSE and ALMA (PUMA), which is a survey of 25 nearby (z < 0.165) ULIRGs observed with the integral field spectrograph MUSE and the interferometer ALMA. This sample includes systems with both AGN and SB nuclear activity in the pre- and post-coalescence phases of major mergers.

Aims. The main goals of the project are (i) to study the prevalence of (ionised, neutral, and molecular) outflows as a function of the galaxy properties, (ii) to constrain the driving mechanisms of the outflows (e.g. distinguish between SB and AGN winds), and (iii) to identify and characterise feedback effects on the host galaxy. In this first paper, we present details on the sample selection, MUSE observations, and data reduction, and derive first high-level data products.

Methods. MUSE data cubes were analysed to study the dynamical status of each of the 21 ULIRGs observed so far, taking the stellar kinematics and the morphological properties inferred from MUSE narrow-band images into account. We also located the ULIRG nuclei, taking advantage of near-infrared (HST) and millimeter (ALMA) data, and studied their optical spectra to infer (i) the ionisation state through standard optical line ratio diagnostics, and (ii) outflows in both atomic ionised ([O III], Hα) and neutral (Na ID) gas.

Results. We show that the morphological and stellar kinematic classifications are consistent: post-coalescence systems are more likely associated with ordered motions, while interacting (binary) systems are dominated by non-ordered and streaming motions. We also find broad and asymmetric [O III] and Na ID profiles in almost all nuclear spectra, with line widths in the range [300 − 2000] km s−1, possibly associated with AGN- and SB-driven winds. This result reinforces previous findings that indicated that outflows are ubiquitous during the pre- and post-coalescence phases of major mergers.
Research and Outlook on Global Energy Interconnection
Authors: Li Jun , Chen Zhengxi , Chen Chen , Wang Yangzi , Song Fulong , Yu Xiaoxiao
Published: November 2020

Currently, the world is confronted with a series of challenges including resource shortage, climate change, environment pollution and energy poverty, which are rooted in the humanity’s deep dependence on and large-scale consumption of fossil energy. To tackle with those challenges is an urgent task for realizing sustainable development. The Global Energy Interconnection (GEI) is a clean energy-dominant, electricity-centered, interconnected and shared modern energy system. It is an important platform for large-scale development, transmission and utilization of clean energy resources at a global level, promoting the global energy transition characterized by cleaning, decarbonization, electrification and networking. The GEI has provided a scientific, novel and systematic solution to implement Agenda 2030 as well as the Paris Agreement. Focusing on the scope of clean transition and sustainable development, this paper has implemented qualitative and quantitative methods based on historic data. The global power demand and supply has been forecasted. Based on global clean energy resources endowments and distribution, a global main clean energy bases layout and generation planning optimization has been proposed. Later in this paper, the global power flow under the GEI scenario and corresponding GEI backbone grid has been explored and proposed. Finally, based on a preliminary investment estimation, the comprehensive benefits of building the GEI have been analyzed.
Comparative analysis of Azerbaijan’s energy sector efficiency trend at the current development stage
Authors: Yusifbayli Nurali , Nasibov Valeh
Published: November 2020

Methodological and practical aspects of the energy sector efficiency trend in various countries of the world and Azerbaijan for 2013-2017, based on the methodology presented by the World Economic Forum (WEF), are analyzed and considered in the paper. The basis of the methodology for evaluating the effective energy sector performance is the use of an energy triangle, where the vertices are Economic growth and development, Environmental sustainability and Energy access and security, where a set of indicators with their own weighting coefficients is used to evaluate each of subsystems. Naturally, the number of indicators and the weighting coefficients are adjusted in time in order to fully take into account all the features of the energy sector. The Azerbaijan’s energy sector efficiency values for the period under review, taking into account all available indicators, are re-calculated, due to this fact the Azerbaijan’s place in the world’s ranking of countries has moved several positions higher.
Application of Digital Technologies for Expansion Planning of Integrated Energy Systems
Authors: Stennikov Valery , Voropai Nikolai , Barakhtenko Evgeny , Sokolov Dmitry , Voitov Oleg , Zhou Bin
Published: November 2020

Active promotion of digital technologies in the energy sector requires a change in the principles of building energy systems, as well as the concept of their expansion planning. The functioning of infrastructural energy systems that are transforming as a result of the innovative development is fundamentally impossible without advanced information and communication technologies and intelligent digital tools. Energy systems are becoming sophisticated cyber-physical systems. At the same time, the problems of cybersecurity are exacerbating. The joint functioning of several types of energy systems in the form of a single integrated energy system provides new functional capabilities. The use of digital technologies in integrated energy systems provides the collection, processing, transmission and representing of information on all components of the system regarding all aspects of integration. Digitalization of integrated energy systems is carried out in the following two directions: application of digital technologies for individual subsystems for the purpose of their control; the use of digital technologies for technical and technological integration solutions in order to ensure coordination of subsystems and the implementation of system-wide goals. The adoption of digital technologies in integrated energy systems contributes to the organization of flexible, coordinated control of the expansion planning of such systems.
Development of Mechanisms for Active-Adaptive Control of Reactive Power Based on Intelligent Electrical Networks
Authors: Belyaevsky Roman , Gerasimenko Alexey
Published: November 2020

Improving the energy efficiency of the power grid complex is an urgent problem. The need to solve this problem is due to various technical and economic reasons. First of all, this is due to high power losses in distribution electrical networks, caused by a significant load of its elements by reactive power flows. In this regard, the development of mechanisms for active-adaptive control of reactive power is becoming increasingly important. Currently, the Smart Grid concept has become widespread in the global electric power industry. The use of these technologies allows not only to optimize power losses in distribution networks, but also to improve the efficiency of the electric grid complex. The article proposes an algorithm for optimizing the placement of compensating devices in the distribution network on the example of one of the territorial network organizations of the Kuzbass. This algorithm is based on the theory of multilevel systems using the method of indefinite Lagrange multipliers. The results of applying this algorithm based on the developed simulation model are presented.
Development and evolution of methods for optimizing the modes of heating networks
Authors: Lutsenko Alexandr , Novitsky Nikolay
Published: November 2020

Both in Russia and abroad, energy efficiency problems are relevant, while heat supply systems have significant energy saving reserves, which can be realized by organizing optimal operating modes. In practice, the task of planning modes of heat supply systems is solved by multivariate mode calculations, while the choice of methods for organizing the modes is assigned to the specialist performing the calculations, which does not guarantee the optimality of the obtained modes. Automation of solving these problems is complicated by a number of factors. For these reasons, there are no methods and software systems suitable for wide practical application. This determines the relevance of developing separate methods and programs for calculating optimal modes of heat supply systems. The subject of this article is the tasks and methods of optimizing operation modes of heat supply systems using several objective functions at the same time. The object of application is hydraulically inextricable heat supply systems. It is assumed that the temperature schedule on heat source is set, the heat losses in the networks are eliminated, and their residual value can be neglected. In this case, the task is to optimize the hydraulic mode.
Development of a software platform for the design of district heating systems
Authors: Sokolov Dmitry , Barakhtenko Evgeny
Published: November 2020

The paper presents a new methodological approach to developing a universal platform for the design of district heating systems. The reasons for the development of the platform are considered and a scientific statement of the problem is given. The main methodological results obtained during the development of the platform are presented. The description of the scientific and practical significance of the results is given. A new methodological approach was developed using modern information technologies. The methodological approach is based on the paradigm of Model-Driven Engineering. The essence of this paradigm is that the software is generated on the base of formal description provided by the models. The proposed approach allows one to successfully solve the problem of separation of methods for solving applied problems and models of elements of a district heating system. The paper describes the developed architecture of the software platform. A description of the architectural subsystems of the platform is presented: the computing subsystem and the graphics subsystem.
Methodology for the Optimal Development of District Heating Systems: Theoretical and Practical Research
Authors: Postnikov Ivan , Penkovskii Andrey , Mednikova Ekaterina
Published: November 2020

The paper presents a synthesis of research results on the development of scientific and methodo-logical support for the comprehensive solution of the main technical, economic and organizational problems of designing, functioning and development of modern district heating systems (DHS). These studies were conducted at the Melentiev Energy Systems Institute of SB RAS (Irkutsk city) by the scientific team of the Laboratory of Heat Supply Systems. Within the framework of the developed scientific and methodological support, the following basic problems were solved: optimization of levels of district heating in DHS with feasibility study for connecting new consumers, selection of optimal forms and models of heating market for DHS, comprehensive analysis and ensuring (optimization) reliability of DHS taking into account the fuel supply of heating sources (HS), and other additional problems. Based on the developed scientific and methodological ensuring following practical researches were carried out on existing DHS schemes of cities of the Irkutsk region: optimal management of DHS in Angarsk, Irkutsk region, taking into account the diverging interests of heating market participants; determination of the optimal scale of development of the existing DHS in Irkutsk based on the optimization of the effective heat supply radius taking into account the reliability of heating to consumers; comprehensive reliability analysis of DHS in Shelekhov of Irkutsk region, taking into account the fuel supply to HS.
Statistics of multimoding in optimum compensation of reactive loads of electrical systems
Authors: Gerasimenko Alexey
Published: November 2020

A stochastic approach has been implemented to account for multimodality to optimize the operating conditions of electrical systems. On the basis of the algorithm for optimization of the instantaneous mode and the stochastic model of the load graphs, a mathematical model of the generalized reduced gradient was obtained. The practical implementation of the algorithm was carried out due to its low labor intensity.