bluuebunny/crossref_metadata_2025 huggingface dataset:
Barley grain (1,3;1,4)-β-glucan content: effects of transcript and sequence variation in genes encoding the corresponding synthase and endohydrolase enzymes
Authors: Garcia-Gimenez Guillermo , Russell Joanne , Aubert Matthew K. , Fincher Geoffrey B. , Burton Rachel A. , Waugh Robbie , Tucker Matthew R. , Houston Kelly
Published: November 2019

The composition of plant cell walls is important in determining cereal end uses. Unlike other widely consumed cereal grains barley is comparatively rich in (1,3;1,4)-β-glucan, a source of dietary fibre. Previous work showed Cellulose synthase-like genes synthesise (1,3;1,4)-β-glucan in several tissues. HvCslF6 encodes a grain (1,3;1,4)-β-glucan synthase, whereas the function of HvCslF9 is unknown. Here, the relationship between mRNA levels of HvCslF6, HvCslF9, HvGlbI (1,3;1,4)-β-glucan endohydrolase, and (1,3;1,4)-β-glucan content was studied in developing grains of four barley cultivars. HvCslF6 was differentially expressed during mid (8–15 DPA) and late (38 DPA) grain development stages while HvCslF9 transcript was only clearly detected at 8–10 DPA. A peak of HvGlbI expression was detected at 15 DPA. Differences in transcript abundance across the three genes could partially explain variation in grain (1,3;1,4)-β-glucan content in these genotypes. Remarkably narrow sequence variation was found within the HvCslF6 promoter and coding sequence and does not explain variation in (1,3;1,4)-β-glucan content. Our data emphasise the genotype-dependent accumulation of (1,3;1,4)-β-glucan during barley grain development and a role for the balance between hydrolysis and synthesis in determining (1,3;1,4)-β-glucan content, and suggests that other regulatory sequences or proteins are likely to be involved in this trait in developing grain.
Application of Japanese guidelines for gestational weight gain to multiple pregnancy outcomes and its optimal range in 101,336 Japanese women
Authors: Nomura Kyoko , Nagashima Kengo , Suzuki Shunji , Itoh Hiroaki
Published: November 2019

This study was performed to investigate whether the Japanese guidelines for gestational weight gain (GWG) can be used to determine the risks of multiple pregnancy outcomes and estimate optimal GWG in 101,336 women with singleton pregnancies in 2013. Multivariable logistic regression analyses indicated that the risks associated with low birth weight, small for gestational age, and preterm birth increased significantly with weight gain below the Japanese guidelines, and the risks of macrosomia and large for gestational age increased with weight gain above the guidelines regardless of Asian-specific pre-pregnancy body mass index (BMI). The GWG cutoff points estimated from the adjusted area under the receiver operating characteristics curve >0.6 corresponded to 10–13.8 kg in underweight women with pre-pregnancy BMI < 18.5 kg/m2; 10–13.7 kg in normal weight women with pre-pregnancy BMI 18.5–22.9 kg/m2; 8.5–11.4 kg in overweight women with pre-pregnancy BMI 23–24.9 kg/m2, 5–13.3 kg in obese women with pre-pregnancy BMI 25–29.9 kg/m2; and 4.7 kg in obese women with pre-pregnancy BMI ≥ 30 kg/m2. The optimal GWG ranges proposed by the present study are slightly higher than those recommended by the current Japanese guidelines.
Target Strength and swimbladder morphology of Mueller’s pearlside (Maurolicus muelleri)
Authors: Sobradillo B. , Boyra G. , Martinez U. , Carrera P. , Peña M. , Irigoien X.
Published: November 2019

In the last few years, there has been increasing interest in the commercial exploitation of mesopelagic fish and a trawl-acoustic methodology has been recommended to make estimates of abundance of these resources. This study provides relevant information on the scattering properties of a key mesopelagic fish species in the Bay of Biscay, Mueller’s pearlside (Maurolicus muelleri), necessary to convert the acoustic density into numerical abundance. The target strength (TS) of pearlside was estimated for the first time at five frequencies commonly used in acoustic surveys. A high-density filter was applied to reduce the bias derived from overlapping echoes erroneously assigned to single targets. Its relationship with fish length (b20) was also determined (−65.9 ± 2, −69.2 ± 3, −69.2 ± 2, −69.5 ± 2.5 and −71.5 ± 2.5 dB at 18, 38, 70, 120 and 200 kHz, respectively). Biomass estimates of pearlside in the Bay of Biscay during the four years of study (2014–2017) are given using the 38 kHz frequency. Morphological measurements of the swimbladder were obtained from soft X-ray images and used in the backscattering simulation of a gas-filled ellipsoid. Pearlside is a physoclist species, which means that they can compensate the swimbadder volume against pressure changes. However, the best fit between the model and the experimental data showed that they lose that capacity during the trawling process, when the swimbladder volume is affected by Boyle’s law.
Time-resolved mid-infrared dual-comb spectroscopy
Authors: Abbas Muhammad A. , Pan Qing , Mandon Julien , Cristescu Simona M. , Harren Frans J. M. , Khodabakhsh Amir
Published: November 2019

Dual-comb spectroscopy can provide broad spectral bandwidth and high spectral resolution in a short acquisition time, enabling time-resolved measurements. Specifically, spectroscopy in the mid-infrared wavelength range is of particular interest, since most of the molecules have their strongest rotational-vibrational transitions in this “fingerprint” region. Here we report time-resolved mid-infrared dual-comb spectroscopy, covering ~300 nm bandwidth around 3.3 μm with 6 GHz spectral resolution and 20 μs temporal resolution. As a demonstration, we study a CH4/He gas mixture in an electric discharge, while the discharge is modulated between dark and glow regimes. We simultaneously monitor the production of C2H6 and the vibrational excitation of CH4 molecules, observing the dynamics of both processes. This approach to broadband, high-resolution, and time-resolved mid-infrared spectroscopy provides a new tool for monitoring the kinetics of fast chemical reactions, with potential applications in various fields such as physical chemistry and plasma/combustion analysis.
Metasurface Loaded High Gain Antenna based Microwave Imaging using Iteratively Corrected Delay Multiply and Sum Algorithm
Authors: Islam M. Tarikul , Samsuzzaman Md. , Kibria Salehin , Misran Norbahiah , Islam Mohammad Tariqul
Published: November 2019

In this paper, the design consideration is investigated for a cylindrical system with low-cost and low-loss dielectric materials for the detection of breast tumor using iteratively corrected delay multiply and sum (IC- DMAS) algorithm. Anomaly in breast tissue is one of the most crucial health issues for women all over the world today. Emergency medical imaging diagnosis can be harmlessly managed by microwave-based analysis technology. Microwave Imaging (MI) has been proved to be a reliable health monitoring approach that can play a fundamental role in diagnosing anomaly in breast tissue. An array of 16 high gain microstrip antennas loaded by Index Near-Zero (INZ) metasurfaces (MS), having the impedance bandwidth of 8.5 GHz (2.70–11.20 GHz) are used as transceivers for the system. The MS is used to increase the electrical length of the signal that results in the gain enhancements. The antennas are mounted in a cylindrical arrangement on a mechanical rotating table along with a phantom mounting podium. A non-reflective positive control switching matrix is used for transmitting and receiving microwave signals. A set of lab-made realistic heterogeneous breast phantoms containing skin, fat, glandular, and tumor tissue dielectric properties in individual layers are used to verify the performance of the proposed technique. The control of the mechanical unit, data collection, and post-processing is conducted via MATLAB. The system can detect multiple tumor objects. The imaging results and numerical Signal to Mean Ratio (SMR) values of the experiment validate the system efficiency and performance that can be a viable solution for tumor detections.
High performance hierarchical porous carbon derived from distinctive plant tissue for supercapacitor
Authors: Li Jinxiao , Gao Yang , Han Kuihua , Qi Jianhui , Li Ming , Teng Zhaocai
Published: November 2019

It is generally acknowledged that the activation method and component of the precursor are of great importance for making porous carbon. In this study, four plant materials belong to one genus were selected as optimized plant material to produce hierarchical porous carbon for supercapacitors, the influence of initial structure was discussed. All the produced porous carbons have large specific surface area (higher than 2342 m2 g−1), high microporosity (more than 57%), and high pore volume (larger than 1.32 cm3 g−1). All the samples show characteristic of electrical double layer capacitance, and the onion-based porous carbon obtain highest specific capacitance of 568 F g−1at the current density of 0.1 A g−1. With the current density rising from 1 A g−1to 50 A g−1, the specific capacitance only decreases for 20%. After 5000 cycles, all the samples show relatively high capacitance retention (up to 97%). Two-step acid pickling has washed most impurities and directly lead to small equivalent series resistance (lower than 0.2 Ω). The samples show high power density and energy density (71 W h kg−1@180 W kg−1, 210 kW kg−1@33 W h kg−1). This study open an avenue to create high-performance hierarchical porous carbon based on plant architecture.
The coordinated action of RNase III and RNase G controls enolase expression in response to oxygen availability in Escherichia coli
Authors: Lee Minho , Joo Minju , Sim Minji , Sim Se-Hoon , Kim Hyun-Lee , Lee Jaejin , Ryu Minkyung , Yeom Ji-Hyun , Hahn Yoonsoo , Ha Nam-Chul , Cho Jang-Cheon , Lee Kangseok
Published: November 2019

Rapid modulation of RNA function by endoribonucleases during physiological responses to environmental changes is known to be an effective bacterial biochemical adaptation. We report a molecular mechanism underlying the regulation of enolase (eno) expression by two endoribonucleases, RNase G and RNase III, the expression levels of which are modulated by oxygen availability in Escherichia coli. Analyses of transcriptional eno-cat fusion constructs strongly suggested the existence of cis-acting elements in the eno 5′ untranslated region that respond to RNase III and RNase G cellular concentrations. Primer extension and S1 nuclease mapping analyses of eno mRNA in vivo identified three eno mRNA transcripts that are generated in a manner dependent on RNase III expression, one of which was found to accumulate in rng-deleted cells. Moreover, our data suggested that RNase III-mediated cleavage of primary eno mRNA transcripts enhanced Eno protein production, a process that involved putative cis-antisense RNA. We found that decreased RNase G protein abundance coincided with enhanced RNase III expression in E. coli grown anaerobically, leading to enhanced eno expression. Thereby, this posttranscriptional up-regulation of eno expression helps E. coli cells adjust their physiological reactions to oxygen-deficient metabolic modes. Our results revealed a molecular network of coordinated endoribonuclease activity that post-transcriptionally modulates the expression of Eno, a key enzyme in glycolysis.
High-contrast photoacoustic imaging through scattering media using correlation detection of adaptive time window
Authors: Yu Liqi , Sun Jialin , Lv Xinjing , Feng Qi , He Huimei , Zhang Bin , Ding Yingchun , Liu Qiang
Published: November 2019

Photoacoustic imaging has the advantages of high contrast and deep imaging depth. However, with the increasing of imaging depth, the signal-to-noise ratio (SNR) of the detected signal decreases, due to the light scattering that seriously affects the recovery image quality. In this paper, we experimentally demonstrated that higher contrast photoacoustic imaging was achieved using photoacoustic wavefront shaping technology in the presence of light scattering and low SNR signals. The imaging contrast is improved from 1.51 to 5.30. More importantly, we propose a dynamic time window method for the photoacoustic signal extraction algorithm, named correlation detection of adaptive time window, which further improves the contrast of photoacoustic imaging to 9.57. Our method effectively improves the contrast of photoacoustic imaging through scattering media.
Tidal Volume Estimation during Helmet Noninvasive Ventilation: an Experimental Feasibility Study
Authors: Cortegiani Andrea , Navalesi Paolo , Accurso Giuseppe , Sabella Ignazio , Misseri Giovanni , Ippolito Mariachiara , Bruni Andrea , Garofalo Eugenio , Palmeri Cesira , Gregoretti Cesare
Published: November 2019

We performed a bench (BS) and human (HS) study to test the hypothesis that estimation of tidal volume (VT) during noninvasive helmet pressure support ventilation (nHPSV) would be possible using a turbine driven ventilator (TDV) coupled with an intentional leak single-limb vented circuit. During the BS a mannequin was connected to a lung simulator (LS) and at different conditions of respiratory mechanics, positive end expiratory pressure (PEEP) levels and leaks (30, 50 and 80 L/min). All differences were within the 95% limits of agreement (LoA) in all conditions in the Bland-Altman plot. The overall bias (difference between VT measured by TDV and LS) was 35 ml (95% LoA 10 to 57 ml), 15 ml (95% LoA −40 to 70 ml), 141 ml (95% LoA 109 to 173 ml) in the normal, restrictive and obstructive conditions. The bias at different leaks flow in normal condition was 29 ml (95% LoA 19 to 38 ml). In the HS four healthy volunteers using nHPSV had a pneumotachograph (P) inserted through a mouthpiece to measure subject’s VT.The bias showed a scarce clinical relevance. In conclusions, VT estimation seems to be feasible and accurate in all conditions but the obstructive one. Additional leaks seem not to affect VT reliability.
Artificial intelligence for precision medicine in neurodevelopmental disorders
Authors: Uddin Mohammed , Wang Yujiang , Woodbury-Smith Marc
Published: November 2019

The ambition of precision medicine is to design and optimize the pathway for diagnosis, therapeutic intervention, and prognosis by using large multidimensional biological datasets that capture individual variability in genes, function and environment. This offers clinicians the opportunity to more carefully tailor early interventions— whether treatment or preventative in nature—to each individual patient. Taking advantage of high performance computer capabilities, artificial intelligence (AI) algorithms can now achieve reasonable success in predicting risk in certain cancers and cardiovascular disease from available multidimensional clinical and biological data. In contrast, less progress has been made with the neurodevelopmental disorders, which include intellectual disability (ID), autism spectrum disorder (ASD), epilepsy and broader neurodevelopmental disorders. Much hope is pinned on the opportunity to quantify risk from patterns of genomic variation, including the functional characterization of genes and variants, but this ambition is confounded by phenotypic and etiologic heterogeneity, along with the rare and variable penetrant nature of the underlying risk variants identified so far. Structural and functional brain imaging and neuropsychological and neurophysiological markers may provide further dimensionality, but often require more development to achieve sensitivity for diagnosis. Herein, therefore, lies a precision medicine conundrum: can artificial intelligence offer a breakthrough in predicting risks and prognosis for neurodevelopmental disorders? In this review we will examine these complexities, and consider some of the strategies whereby artificial intelligence may overcome them.
A target-driven DNA-based molecular machine for rapid and homogeneous detection of arginine-vasopressin
Authors: Tan Haocheng , Chen Lu , Li Xinyi , Li Mengyuan , Zhao Meiping
Published: November 2019

A DNA-based molecular machine triggered only by a specific target neuropeptide has been developed and integrated with fluorescence signal amplification system. It enabled rapid and sensitive detection of the target neuropeptide in biological matrices.
Rational design and development of a universal baby spinach-based sensing platform for the detection of biomolecules
Authors: Ji Danyang , Li Zhaohui , Kwok Chun Kit
Published: November 2019

In this work, we developed a novel and universal Baby Spinach-based sensing platform for simple and robust detection of biomolecules.
Multifunctional theranostic nanosystems enabling photothermal-chemo combination therapy of triple-stimuli-responsive drug release with magnetic resonance imaging
Authors: Lin Xiao , Song Xiaofang , Zhang Yiwei , Cao Yanbing , Xue Yanan , Wu Fengshou , Yu Faquan , Wu Ming , Zhu Xunjin
Published: November 2019

As a multifunctional theranostic nanoplatform, FPCH-DOX NPs enable triple-stimuli responsive drug release for MR/thermal imaging-guided photothermal-chemo combination therapy.
Through-space aromatic character in excimers
Authors: Vijay Vishnu , Madhu Meera , Ramakrishnan Remya , Benny Alfy , Hariharan Mahesh
Published: November 2019

Excimers exhibit through-space aromatic character.
A radical exchange process: synthesis of bicyclo[1.1.1]pentane derivatives of xanthates
Authors: Rout Saroj Kumar , Marghem Gilles , Lan Junjie , Leyssens Tom , Riant Olivier
Published: November 2019

A new approach for the installation of the bicyclo[1.1.1]pentane unit on the xanthate moiety by means of a radical exchange process.
One-pot, two-step synthesis of unnatural α-amino acids involving the exhaustive aerobic oxidation of 1,2-diols
Authors: Inada Haruki , Furukawa Keisuke , Shibuya Masatoshi , Yamamoto Yoshihiko
Published: November 2019

Fluorescent, photoactivatable, and other functional amino acids were efficiently synthesized by a one-pot, two-step protocol.
Reversible tricolour luminescence switching based on a piezochromic iridium(iii) complex
Authors: Yang Tianzhi , Wang Yue , Liu Xingman , Li Guangfu , Che Weilong , Zhu Dongxia , Su Zhongmin , Bryce Martin R.
Published: November 2019

On the basis of rational molecular design, the tricolour luminescence switching of an Ir(iii) complex is achieved for the first time.
Kinetic-energy-based error quantification in Kohn–Sham density functional theory
Authors: Mostafanejad Mohammad , Haney Jessica , DePrince A. Eugene
Published: November 2019

We present a basis-independent metric to assess the quality of the electron density obtained from Kohn–Sham (KS) density functional theory (DFT).
Site energy distribution of sodium ions in a sodium rubidium borate glass
Authors: Schäfer Martin , Budina David , Weitzel Karl-Michael
Published: November 2019

The replacement of native Na+ ions in a glass by external Rb+ ions in a transport experiment provides access to the site energy distribution of the Na+ ions.
Investigation of the Mn dopant-enhanced photoluminescence performance of lead-free Cs2AgInCl6 double perovskite crystals
Authors: Wu Wentiao , Cong Wei-Yan , Guan ChengBo , Sun Hui , Yin Ruotong , Yu Gan , Lu Ying-Bo
Published: November 2019

The photoluminescence performance of Cs2AgInCl6 is enhanced by the Mn dopant via transition from the 4T1 state to the 6A1 state.
In situ immobilization of isolated Pd single-atoms on graphene by employing amino-functionalized rigid molecules and their prominent catalytic performance
Authors: Liu Qicheng , Wang Jingchun , Zhang Jingzi , Yan Yawei , Qiu Xiaoyu , Wei Shaohua , Tang Yawen
Published: November 2019

The isolated Pd single atoms anchored on graphene demonstrate a catalytic activity that is 21.3 times higher than that of Pd/C in the RhB hydrogenation reaction.
The origin of different driving forces between O–H/N–H functional groups in metal ligand cooperation: mechanistic insight into Mn(i) catalysed transfer hydrogenation
Authors: Zhou Li , Liu Datai , Lan Haiyi , Wang Xiujian , Zhao Cunyuan , Ke Zhuofeng , Hou Cheng
Published: November 2019

The origin of different catalytic activity between two structurally similar Lewis basic bifunctional catalysts.
Non-extractable polyphenols from cranberries: potential anti-inflammation and anti-colon-cancer agents
Authors: Han Yanhui , Huang Meigui , Li Lingfei , Cai Xiaokun , Gao Zili , Li Fang , Rakariyatham Kanyasiri , Song Mingyue , Fernández Tomé Samuel , Xiao Hang
Published: November 2019

Both extractable and non-extractable polyphenol (NEP) rich fractions from cranberries were bioactive and the NEP-rich fraction showed promising anti-inflammation and anti-colon cancer potential.
Parallelizable microfluidic dropmakers with multilayer geometry for the generation of double emulsions
Authors: Nawar Saraf , Stolaroff Joshuah K. , Ye Congwang , Wu Huayin , Nguyen Du Thai , Xin Feng , Weitz David A.
Published: November 2019

We present a multilayer dropmaker geometry that enables the modular fabrication of microfluidic devices containing precisely patterned channel surface wettability. The platform is used for the scalable production of uniform double emulsion drops.
A naphthoquinone based colorimetric probe for real-time naked eye detection of biologically important anions including cyanide ions in tap water: experimental and theoretical studies
Authors: Naimhwaka Johannes , Uahengo Veikko
Published: November 2019

A naphthoquinone based colorimetric sensor (N) bearing hydrazone receptors in aqueous media was developed and its recognition properties towards biologically important anions in DMSO–water mixture (9 : 1) were investigated using spectroscopic methods.
Hot nitric acid diffusion in fluoroelastomer composite and its degradation
Authors: Kang Hailan , Chen Long , Du Hongyang , Wang Haoyu , Li Donghan , Fang Qinghong
Published: November 2019

The degradation of fluoroelastomers in hot HNO3 solution included the decrosslinking via hydrolysis of crosslinks and backbone cleavages by dehydrofluorination.
Sparganin A alleviates blood stasis syndrome and its key targets by molecular docking
Authors: Xian Minghua , Ji Sulong , Chen Chen , Liang Shengwang , Wang Shumei
Published: November 2019

Sparganin A (SA), a promising drug to control coagulation in blood stasis syndrome, was successfully isolated. In an acute blood stasis model, the concentrations of TXB2, PAI-1, FIB, ET-1 were measured. Molecular docking was employed to identify the key targets of SA.
Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-γ Mie
Authors: Di Lecce Silvia , Lazarou Georgia , Khalit Siti H. , Adjiman Claire S. , Jackson George , Galindo Amparo , McQueen Lisa
Published: November 2019

The properties of aqueous solutions of the CAGE deep eutectic solvent are predicted with the SAFT-γ Mie approach.
Synthesis of new Pro-PYE ligands as co-catalysts toward Pd-catalyzed Heck–Mizoroki cross coupling reactions
Authors: Munir Naima , Masood Sara , Liaqat Faroha , Tahir Muhammad Nawaz , Yousuf Sammer , Kalsoom Saima , Mughal Ehsan Ullah , Sumrra Sajjad Hussain , Maalik Aneela , Zafar Muhammad Naveed
Published: November 2019

The present research work describes the synthesis of five new ligands containing pyridinium amine, [H2L1][OTf]2–[H2L5][I]2 from two new precursors, [P3Et][I] and [P2Me][CF3SO3].
Preparation of Cu2O@TiOF2/TiO2and its photocatalytic degradation of tetracycline hydrochloride wastewater
Authors: Hou Chentao , Xie Jianqiong , Yang Haolan , Chen Shumin , Liu Hualin
Published: November 2019

Cu2O@TiOF2/TiO2composites with large surfaces were prepared by a hydrothermal method and exhibited excellent activity under simulated solar light, showing high efficiency for tetracycline hydrochloride photocatalytic degradation, and reusability.
Magnetically targeted nanoparticles for imaging-guided photothermal therapy of cancer
Authors: Chen Sijie , Huang Biying , Pei Wenjing , Xu Yan , Jiang Zichao , Li Jingyi , Wang Long , Niu Chengcheng
Published: November 2019

Magnetically targeted nanoparticles (IRFes) for photothermal therapy were generated by integrating IR780, a molecule with strong emission and absorption in the NIR spectrum and the ability to produce heat after laser irradiation, with Fe3O4 nanoparticles.
Carbon quantum dots as a fluorophore for “inner filter effect” detection of metronidazole in pharmaceutical preparations
Authors: Tang Jianghong , Zhang Yaheng , Liu Yuhai , Liu Dan , Qin Hengfei , Lian Ning
Published: November 2019

CDs were prepared usingHouttuynia cordata viahydrothermal process, the absorption band of MNZ can well overlap the excitation bands of CDs, a simple, rapid approach for detection of MNZ was established on the basis of IFE.
PEGylation of protein-imprinted nanocomposites sandwiching CdTe quantum dots with enhanced fluorescence sensing selectivity
Authors: Han Xiao , Han Wenyan , Zhang Shiting , Liu Zhiqiang , Fu Guoqi
Published: November 2019

PEGylated CdTe quantum dots containing protein-imprinted nanocomposites showing enhanced fluorescence sensing selectivity.
Influence of SiO2 or h-BN substrate on the room-temperature electronic transport in chemically derived single layer graphene
Authors: Wang Zhenping , Yao Qirong , Hu Yalei , Li Chuan , Hußmann Marleen , Weintrub Ben , Kirchhof Jan N. , Bolotin Kirill , Taniguchi Takashi , Watanabe Kenji , Eigler Siegfried
Published: November 2019

Defects in graphene cause scattering and basal plane interactions shift the Dirac-point.
Total synthesis of (−)-penicimutanin a and related congeners
Authors: Yu Haiyong , Zong Yan , Xu Tao
Published: November 2019

The first total synthesis of penicimutanin A (1) was achieved within 10 steps (LLS).
Active-powering pressure-sensing fabric devices
Authors: Sun Hongyan , Pan Ning , Jin Xin , Deng Ka , Liu Zhiduo , Lin Cheng-Te , Pan Tingrui , Chang Yu
Published: November 2019

This work introduced for the first time an active-powering pressure-sensing fabric device, which can power the whole system by itself for wearable health monitoring and wireless data transmissionviaBluetooth.
Stable artificial solid electrolyte interphase films for lithium metal anode via metal–organic frameworks cemented by polyvinyl alcohol
Authors: Fan Lishuang , Guo Zhikun , Zhang Yu , Wu Xian , Zhao Chenyang , Sun Xun , Yang Guiye , Feng Yujie , Zhang Naiqing
Published: November 2019

Polyvinyl alcohol (PVA) as a “glue” to cement the metal organic framework (Zn-MOF) sheet as a reasonable artificial SEI film. The artificial SEI film can efficiently adapt to the changes of the volume during the cycle, significantly improve the stability of the Li metal anode.
Schiff base derivative doped chiral nematic liquid crystals with a large wavelength shift driven by temperature and light
Authors: Ren Lei , He Wanli , Wei Meiju , Luo Shiguang , Yao Daipeng , Yang Zhou , Wang Dong , Cao Hui
Published: November 2019

A chiral salicylaldehyde Schiff-base was successfully synthesized and was used to develop responsive chiral liquid crystals with large wavelength shift driven by temperature and UV light irradiation.
Hybridization-activated new deep ultraviolet transparent nonlinear optical material Ba11[Al(PO4)4](P2O7)(PO4)3 with balanced overall performance and parsimony-forbidden structure
Authors: Fang Zhi , Yang Bingping , Hu Chunli , Mao Jianggao
Published: November 2019

Hybridization-enabled approach of a new deep-ultraviolet transparent nonlinear-optical material Ba11[Al(PO4)4](P2O7)(PO4)3 exhibiting balanced overall performance and featuring three types of chromophores.
Non-conservation of folding rates in the thioredoxin family reveals degradation of ancestral unassisted-folding
Authors: Gamiz-Arco Gloria , Risso Valeria A. , Candel Adela M. , Inglés-Prieto Alvaro , Romero-Romero Maria L. , Gaucher Eric A. , Gavira Jose A. , Ibarra-Molero Beatriz , Sanchez-Ruiz Jose M.
Published: November 2019

Evolution involves not only adaptation, but also the degradation of superfluous features. Many examples of degradation at the morphological level are known (vestigial organs, for instance). However, the impact of degradation on molecular evolution has been rarely addressed. Thioredoxins serve as general oxidoreductases in all cells. Here, we report extensive mutational analyses on the folding of modern and resurrected ancestral bacterial thioredoxins. Contrary to claims from recent literature, in vitro folding rates in the thioredoxin family are not evolutionarily conserved, but span at least a ∼100-fold range. Furthermore, modern thioredoxin folding is often substantially slower than ancestral thioredoxin folding. Unassisted folding, as probed in vitro, thus emerges as an ancestral vestigial feature that underwent degradation, plausibly upon the evolutionary emergence of efficient cellular folding assistance. More generally, our results provide evidence that degradation of ancestral features shapes, not only morphological evolution, but also the evolution of individual proteins.
Functional Classification of Paediatric Patients with Non-syndromic Delta-Storage Pool Deficiency
Authors: Manukjan Georgi , Eilenberger Julia , Andres Oliver , Schambeck Christian , Eber Stefan , Schulze Harald
Published: November 2019

Storage pool disease (SPD) covers a group of platelet defects in which α- and/or delta-granules are reduced or cannot be secreted adequately in response to agonists. The detection of delta-granule release defects is hampered by a lack of fast and feasible tests. We aimed to implement a flow cytometry–based kinetic mepacrine assay to better identify and subgroup childhood patients with a mild to moderate bleeding diathesis and compare our method to established laboratory tests. We analysed 50 children with suspected SPD whose initial parameters were re-assessed in a second site visit. Mepacrine uptake and release patterns were correlated with CD63 exposure, platelet ADP/ATP release and content, and the bleeding score ascertained by the ISTH-BAT. Mepacrine release was overall significantly reduced in investigated patients compared with controls. Summarizing, our time-resolved approach proved to be a quick and inexpensive tool that was additionally able to distinguish between mepacrine uptake, mepacrine release, and combined defects. Classification of patients using such a kinetic assay makes it feasible to sensitively detect frequently missed SPD and to group these patients for further analyses and clinical correlations.
Diverse One-Pot Electrophilic Trapping Reactions of 2-Quinolyl­zincates with Acyl Chlorides and Allyl Iodide
Authors: Jeong Hye Jin , Chae Suyeon , Jeong Keunhong , Namgoong Sung Keon
Published: November 2019

The tandem acylation reactions of 2-quinolylzincates under one-pot reaction conditions facilitated the formation of biologically active (Z)-3-alkylidenephthalides and multifunctionalized quinoline derivatives at specific positions. The reactions of these zincates with allyl iodide produced three different types of temperature- and alkyl-ligand-dependent C-2 homologated quinolines. The reaction mechanisms for the formation of the presented products from 2-quinolylzincates are also proposed in detail.
Estimation of the neutron generation from gas puff Z-pinch on Qiang-Guang I facility
Authors: Wang Liangping , Cong Peitian , Zhang Xinjun , Zhang Jinhai , Li Mo , Qiu Aici
Published: November 2019

Z-pinch using a deuterium gas-puff load has been validated as a plasma neutron source on many accelerators such as Saturn, Z, Angara-5, and S-300. The experimental results on these accelerators show that the production of the neutron can be scaled as Yn∝Im4, where Yn is the yield and Im is the peak current of the accelerator, no matter what mechanism is eventually determined to be responsible for generating fusion neutrons. The neutron production on the Qiang-Guang I generator (1.5 MA, 100 ns) is analytically estimated that approximately 4 × 1010 D-D neutrons would be produced, among which the thermonuclear neutrons is only 7 × 107. The gas puff construction used on Qiang-Guang I is introduced, and the optimum line mass of the D2 gas is given. The results show that the optimum line mass is approximately 50 µg/cm for the driving current of Qiang-Guang I. The mass density distribution obtained with the classical ballistic-transport model demonstrates that the gas puff forms a hollow gas shell with the length of 2 cm. For D2 to produce a gas flow with the line mass of 50 µg/cm, the firing time of Qiang-Guang I changes to 250 µs and the absolute pressure of the chamber is increased to 4.2 atm.
Observing sub-Poissonian statistics of twisted single photons using oscilloscope
Authors: Lal Nijil , Shajilal Biveen , Anwar Ali , Perumangatt Chithrabhanu , Singh R. P.
Published: November 2019

Heralded single photon sources (HSPSs) from spontaneous parametric down-conversion are widely used as single photon sources. We study the photon number statistics of an HSPS carrying orbital angular momentum in our laboratory and observe the sub-Poissonian statistics using only photodetectors and an oscilloscope.
Signal reversal in Kelvin-probe force microscopy
Authors: Mesquida P. , Kohl D. , Schitter G.
Published: November 2019

Kelvin-probe force microscopy is a measurement mode of atomic force microscopy, which is used to quantitatively map the electrical surface potential of a sample. Inadequate hardware and electronic design can lead to signal cross talk and, in consequence, false results. Here, we show that certain cross talk artifacts not only do manifest themselves in additional noise, reduced resolution, or an offset of the measured surface potential but can also lead to an inverted signal scale and, crucially, cannot be diagnosed with a known reference signal. We show experimental data on an electrically homogeneous sample, describe a method to detect the artifact, and propose simple remedies, which should be well within the reach of most research and industrial laboratories.
Research on one-dimensional motion control system and method of a magnetic levitation ball
Authors: Zhang Chi , Lu Yonghua , Liu Guancheng , Ye Zhibin
Published: November 2019

Research on the multi-degree-of-freedom and large-displacement motion control of the levitated object makes a contribution to broadening the application field of the Maglev technology. A one-dimensional motion control system and method of the Maglev ball are investigated in this paper. The Maglev ball motion control system is required to have a large operating range. In order to meet this requirement, a novel Maglev system based on double linear hall sensors is designed and implemented. The step-by-step control based on the Proportional-Integral-Derivative (PID) controller is proposed as one method to realize the large step response of the levitated object. The controlled object responds to the successive small step input rather than the large step input. Then, the mathematical model of the system is set up based on the electromagnetic force equation and controller parameters are tuned by following the mathematical model of the Maglev system at different positions. The experimental data show that the position accuracy of the Maglev control system using the PID controller reaches ±0.02 mm. Moreover, step-by-step control can not only safely realize large-displacement motion of the levitated object but also effectively reduce the overshoot of the step response and make the step response process smoother.
Phase transformation and photoelectrochemical characterization of Cu/Bi and Cu/Sb based selenide alloys as promising photoactive electrodes
Authors: Eraky M. S. , Sanad M. M. S. , El-Sayed E. M. , Shenouda Atef Y. , El-Sherefy El-Sayed
Published: November 2019

Two photoactive chalcogenide compounds, copper bismuth selenide (CBSe) and copper antimony selenide (CASe), have successfully been prepared via a robust and facile solvothermal route. The phase transformation characteristics from the triclinic to orthorhombic crystal structure were clearly evinced by replacing Bi3+ with Sb3+ ions. The changes in the microstructure and electronic composition of each compound have been monitored using field emission scanning electron microscopy, energy dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy characterization techniques. The fabricated CBSe film showed large values of absorption coefficient >105 cm−1, good electrical conductivity, and charge carrier mobilities. The values of optical bandgap energy were estimated to be 0.99 and 1.18 eV for CBSe and CASe alloys, respectively. The electrochemical impedance spectroscopy measurements possessed lower resistance for CBSe electrodes. The photovoltaic performance results for the fabricated CBSe photoelectrochemical cells exhibited the maximum short-circuit current (Isc) of 6.22 mA, open-circuit voltage (Voc) of 0.492 V, fill factor of 63.9%, and power conversion efficiency of 1.94%. Finally, the as-prepared CBSe and CASe ternary alloys have possessed a good capability for dye sensitized solar cell and superconductor’s applications.
Numerical simulation of a drop impact on a superhydrophobic surface with a wire
Authors: Baggio M. , Weigand B.
Published: November 2019

Superhydrophobic surfaces patterned with macroscale (≈1 mm) structures have gained increasing interest in the past years because of their potential in reducing the contact time between impacting liquid drops and the solid surface. The reduced wettability of these surfaces is of interest in numerous technical applications, as, for example, in anti-icing on airplane wings. Several experimental studies have been carried out on this topic in the literature; on the other hand, only very limited numerical investigations are available in the literature. In this paper, we present a numerical study based on a volume of fluid code for direct numerical simulation of incompressible multiphase flows. A necessary condition for the realization of this study was the implementation of arbitrary-shaped boundaries using a Cartesian grid system. Our implementation of embedded boundaries is based on a volume fraction representation of the boundaries and on a piecewise linear approximation of their surface. The discretized boundaries are then cut off from the computational domain, leading to an altered formulation of the discretized governing equations. To validate the method, we show simulation results for different impact velocities for the case of a droplet impacting on a wire, which has been investigated experimentally in the literature. The simulations show good agreement in terms of contact time and impact morphology, thus, showing the validity of the implementation. Moreover, an extensive analysis of the velocity field for this setup is presented, helping us to better understand the underlying physical phenomena.
High frequency guided mode resonances in mass-loaded, thin film gallium nitride surface acoustic wave devices
Authors: Valle Stefano , Singh Manikant , Cryan Martin J. , Kuball Martin , Balram Krishna C.
Published: November 2019

We demonstrate high-frequency (>3 GHz), high quality factor radio frequency (RF) resonators in unreleased thin film gallium nitride (GaN) on sapphire and silicon carbide substrates by exploiting acoustic guided mode (Lamb wave) resonances. The associated energy trapping, due to mass loading from gold electrodes, allows us to efficiently excite these resonances from a 50 Ω input. The higher phase velocity, combined with lower electrode damping, enables high quality factors with moderate electrode pitch and provides a viable route towards high-frequency piezoelectric devices. The GaN platform, with its ability to guide and localize high-frequency sound on the surface of a chip with access to high-performance active devices, will serve as a key building block for monolithically integrated RF front-ends.
Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles
Authors: Uras-Aytemiz Nevin , Balcı F. Mine , Devlin J. Paul
Published: November 2019

Solvation of HCl at <100 K at the surface of nanoparticles of methanethiol, a sulfur derivative of methanol, was investigated by FTIR spectroscopy and on-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP (which is part of the CP2K package). Some of the results have been further checked with MP2-level ab initio calculations. Unlike the HCl–CH3OH system that has been examined before, HCl on the surface or within methanethiol nanoparticles does not achieve an ionized form. Requirements for acid solvation/ionization are discussed in context with the results for methanol clusters.
Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
Authors: Konecny Lukas , Repisky Michal , Ruud Kenneth , Komorovsky Stanislav
Published: November 2019

We present a detailed theory, implementation, and a benchmark study of a linear damped response time-dependent density functional theory (TDDFT) based on the relativistic four-component (4c) Dirac–Kohn–Sham formalism using the restricted kinetic balance condition for the small-component basis and a noncollinear exchange–correlation kernel. The damped response equations are solved by means of a multifrequency iterative subspace solver utilizing decomposition of the equations according to Hermitian and time-reversal symmetry. This partitioning leads to robust convergence, and the detailed algorithm of the solver for relativistic multicomponent wavefunctions is also presented. The solutions are then used to calculate the linear electric- and magnetic-dipole responses of molecular systems to an electric perturbation, leading to frequency-dependent dipole polarizabilities, electronic absorption, circular dichroism (ECD), and optical rotatory dispersion (ORD) spectra. The methodology has been implemented in the relativistic spectroscopy DFT program ReSpect, and its performance was assessed on a model series of dimethylchalcogeniranes, C4H8X (X = O, S, Se, Te, Po, Lv), and on larger transition metal complexes that had been studied experimentally, [M(phen)3]3+ (M = Fe, Ru, Os). These are the first 4c damped linear response TDDFT calculations of ECD and ORD presented in the literature.
A fundamental rule: Determining the importance of flow prior to polymer crystallization
Authors: McIlroy Claire
Published: November 2019

A continuum-level model for nonisothermal polymer crystallization following a complex flow is presented, along with a fundamental rule that may be employed to determine if the flow will influence the ensuing crystallization dynamics. This rule is based on two dimensionless parameters: the (Rouse) Weissenberg number and an inverse Deborah number defined by the ratio between the time taken to cool and the melting point vs the stretch relaxation time, which determines the time available for flow-enhanced crystallization. Moreover, we show how the time to reach the melting point can be derived semianalytically and expressed in terms of the processing conditions in the case of pipe flow—ubiquitous in polymer processing. While the full numerical model is required to quantitatively predict induction times and spherulite-size distributions, the proposed fundamental rule may be used practically to ensure, or eliminate, flow-enhanced structures by controlling the processing conditions or material properties. We discuss how flow-enhanced structures may be revealed only after postprocessing annealing and finally examine previous works that have successfully applied the model to extrusion-based three-dimensional printing.
Photoelectron spectroscopy of [Mo6X14]2− dianions (X = Cl–I)
Authors: Li Ren-Zhong , Yuan Qinqin , Yang Zheng , Aprà Edoardo , Li Zhipeng , Azov Vladimir A. , Kirakci Kaplan , Warneke Jonas , Wang Xue-Bin
Published: November 2019

Photoelectron spectroscopy and theoretical investigations have been performed to systematically probe the intrinsic electronic properties of [Mo6X14]2− (X = halogen). All three PE spectra of gaseous [Mo6X14]2− (X = Cl, Br, I) dianions, which were generated by electrospray ionization, exhibit multiple resolved peaks in the recorded binding energy range. Theoretical investigations on the orbital structure and charge distribution were performed to support interpretation of the observed spectra and were further extended onto [Mo6F14]2−, a dianion that was not available for the experimental study. The measured adiabatic (ADE) and vertical detachment energies (VDE) for X = Cl–I were well reproduced by density functional theory calculations (accuracy ∼0.1 eV). Corresponding ADE/VDE values for the dianions were found to be 1.48/2.13 (calc.) and 2.30/2.65, 2.30/2.62, and 2.20/2.42 eV (all expt.) for X = F, Cl, Br, and I, respectively, showing an interesting buckled trend of electron binding energy (EBE) along the halogen series, i.e., EBE (F) ≪ EBE (Cl) ∼ EBE (Br) > EBE (I). Molecular orbital analyses indicate different mixing of metal and halogen atomic orbitals, which is strongly dependent on the nature of X, and suggest that the most loosely bound electrons are detached mainly from the metal core for X = F and Cl, but from halide ligands for X = Br and I. The repulsive Coulomb barrier (RCB), estimated from the photon energy dependent spectra, decreases with increasing halogen size, from 1.8 eV for X = Cl to 1.6 eV for X = I. Electrostatic potential modeling confirms the experimental RCB values and predicts that the most favorable electron detaching pathway should lie via the face-bridging halide ligands.
Hybrid equilibrium-nonequilibrium molecular dynamics approach for two-dimensional solute-pump/solvent-probe spectroscopy
Authors: Sun Xiang
Published: November 2019

There has been a tremendous effort in accessing liquid-phase solvation dynamics using ultrafast spectroscopies for decades. It is recently demonstrated that one can go beyond tracking the relaxation of the solute-solvent interaction energy as reported in traditional time-dependent fluorescence spectroscopy. Combining a resonant solute pump with a subsequent nonresonant 4-wave-mixing light-scattering solvent probe gives rise to two-dimensional solute-pump/solvent probe (SPSP) spectroscopy, which displays the nonequilibrium relaxation of the intermolecular vibrations after the solute gets electronically excited. However, the response function of the SPSP spectra has been challenging to calculate, even on the classical-mechanical level, due to the difficulty of evaluating the surviving Poisson bracket. In this work, a hybrid equilibrium-nonequilibrium molecular dynamics simulation approach is proposed where the Poisson bracket can be estimated using nonequilibrium molecular dynamics. Applying the resulting numerically exact formalism and the previously proposed hybrid instantaneous-normal-mode/molecular-dynamics approach to a preferential solvation model system reveals that the SPSP spectroscopy provides an alternative measure for solvation dynamics, which is more sensitive to the local solvent structures than the traditional energetic dynamics measured in the time-dependent fluorescence spectroscopy.