bluuebunny/crossref_metadata_2025 huggingface dataset:
Fouling of membranes in membrane bioreactors for wastewater treatment: Planktonic bacteria can have a significant contribution
Authors: Hansen Susan Hove , Nierychlo Marta , Christensen Morten L. , Nielsen Per Halkjær , Jørgensen Mads Koustrup
Published: July 2020

Membrane bioreactors (MBRs) for wastewater treatment show great potentials in the sustainable development of urban environments. However, fouling of membranes remains the largest challenge of MBR technology. Dissolved extracellular polymeric substances (EPS) are often assumed be the main foulant in MBRs. However, single bacterial cells are often erroneously measured as EPS in traditional spectrophotometric analysis of EPS in activated sludge, so we hypothesized that single cells in many cases could be the true foulants in MBRs for wastewater treatment. To study this, raw MBR sludge and sludge supernatant with varying concentrations of planktonic cells were filtered on microfiltration (MF) membranes, and we found a direct correlation between the cell count and rate of flux decline. Addition of planktonic cells to fresh MBR sludge dramatically increased the flux decline. The identity of the most abundant planktonic cells in a full‐scale MBR water resource recovery facility was determined by DNA fingerprinting. Many of these genera are known to be abundant in influent wastewater suggesting that the influent bacterial cells may have a direct effect on the fouling propensity in MBR systems. This new knowledge may lead to new anti‐fouling strategies targeting incoming planktonic bacteria from the wastewater feed.

Practitioner points

Planktonic cells constituted up to 60% of the total protein content of “soluble extracellular polymeric substances” in membrane bioreactor sludge.

Planktonic cells are hidden under a surrogate concentration of extracellular polymeric substances which is often associated with fouling.

Membrane fouling rate is directly proportional to amount of free planktonic cells suspended in sludge.

Several influent bacterial genera are enriched in the water phase of membrane bioreactor sludge. Removing these may mitigate fouling.
Do Catholics Listen to Sermons?
Authors: Noworol OV Anna Maria , Ostafiński Witold
Published: July 2020

The article discusses the issue of listening to sermons in Catholic churches, in Poland. In the first part, it presents the author’s CKSK method, measuring whether and how Catholics listen to sermons from a theological and psychological point of view. The study was conducted on 130 people aged 16–92 years, in three Roman Catholic churches, in natural conditions, non-experimental. The research on the audience of sermons shows that Catholics usually listen to sermons in a fragmentary, medium-attentive way. The results indicate that the listenability of sermons is gender independent. It does not depend also on whether the parish is urban or rural, so it depends on other features and factors. However, listening to sermons varies from one age group to another. The study confirmed also the lack of correspondence between the declared listenability of sermons and their actual listening; only 7.84% of the variance of the declared listenability of sermons is explained by the variance of the actual listening to sermons.
The myth of occurrence-based semantics
Authors: Pickel Bryan , Rabern Brian
Published: July 2020

The principle of compositionality requires that the meaning of a complex expression remains the same after substitution of synonymous expressions. Alleged counterexamples to compositionality seem to force a theoretical choice: either apparent synonyms are not synonyms or synonyms do not syntactically occur where they appear to occur. Some theorists have instead looked to Frege’s doctrine of “reference shift” according to which the meaning of an expression is sensitive to its linguistic context. This doctrine is alleged to retain the relevant claims about synonymy and substitution while respecting the compositionality principle. Thus, Salmon (Philos Rev 115(4):415, 2006) and Glanzberg and King (Philosophers’ Imprint 20(2):1–29, 2020) offer occurrence-based accounts of variable binding, and Pagin and Westerståhl (Linguist Philos 33(5):381–415, 2010c) argue that an occurrence-based semantics delivers a compositional account of quotation. Our thesis is this: the occurrence-based strategies resolve the apparent failures of substitutivity in the same general way as the standard expression-based semantics do. So it is a myth that a Frege-inspired occurrence-based semantics affords a genuine alternative strategy.
Filling the psycho-social gap in the EQ-5D: the empirical support for four bolt-on dimensions
Authors: Chen Gang , Olsen Jan Abel
Published: July 2020

Purpose

The EQ-5D is the most widely applied generic preference-based measure (GPBM) of health-related quality of life (HRQoL). Much concern has been raised that its descriptive system is lacking psycho-social dimensions. A recent paper in this journal provided theoretical support for four dimensions to fill this gap. The current paper aims to provide empirical support for these suggested bolt-on dimensions to the EQ-5D.

Methods

We use data from the comprehensive Multi-Instrument-Comparison (MIC) study. The four proposed bolt-on dimensions (Vitality, Sleep, Social Relationships, and Community Connectedness) were selected from the Assessment of Quality of Life (AQoL)-8D. We investigate the relative importance of these four dimensions as compared to the five EQ-5D-5L dimensions on explaining HRQoL (measured by a visual analogue scale; N = 7846) or global life satisfaction (measured by the Satisfaction With Life Scale; N = 8005), using the Shorrocks-Shapely decomposition analysis. Robustness analyses on Vitality was conducted using data from the United States National Health Measurement Study (NHMS) (N = 3812).

Results

All five EQ-5D-5L dimensions and four bolt-on dimensions significantly explained the variance of HRQoL. Among them, Vitality was found to be the most important dimension with regard to the HRQoL (relative contribution based on the Shorrocks-Shapely decomposition of R2: 23.0%), followed by Usual Activities (15.1%). Self-Care was the least important dimension (relative contribution: 5.4%). As a comparison, when explaining global life satisfaction, Social Relationships was the most important dimension (relative contribution: 24.0%), followed by Anxiety/Depression (23.2%), while Self-Care remained the least important (relative contribution: 1.6%). The importance of the Vitality dimension in explaining HRQoL was supported in the robustness analysis using the NHMS data (relative contribution: 23.7%).

Conclusions

We provide empirical support for complementing the current EQ-5D-5L descriptive system with a coherent set of four bolt-on dimensions that will fill its psycho-social gap. Such an extended health state classification system would in particular be relevant for programme evaluations within the expanding fields of mental health and community care.
Personality traits as drivers of social preferences: a mixed logit model application
Authors: Paetz Friederike
Published: July 2020

Currently, social consumption constitutes a rapidly increasing trend with significant potential for companies; moreover, the characterization of social consumers is highly relevant. To date, sociodemographic variables have been widely studied but appear to be less appropriate to uniquely characterize social consumers. Psychographic variables are credited with the ability to overcome these problems, since recent studies maintain that consumers’ personal values and lifestyles are predictors of social consumption. However, personal values and lifestyle represent only two categories of psychological variables. Personality is another variable further known to be an antecedent of personal values and lifestyle. In this study, we focus on the characterization of social consumers based on both their personalities and sociodemographic variables. We conduct an empirical discrete choice experiment and investigate consumers’ personalities as a driver of consumer preferences for the fair trade (FT) label attribute. To operationalize consumers’ personalities, we use the popular five-factor approach. For the determination of consumers’ preferences, we estimate a mixed logit model including both unobserved preference heterogeneity and observed heterogeneity. Observed heterogeneity is captured by consumers’ personalities and sociodemographic variables. We find that gender, academic degree, income and four personality traits are important drivers of consumers’ social preferences. We determine the interaction effects between sociodemographic and personality variables and argue for the consideration of personality in the characterization of social consumers as the core source of social preferences. A subsequent simulation study provides further insight into marketing strategies derived from the personality-characterization of social consumers.
Efficacy of persulfate-based advanced oxidation process (US/PS/Fe3O4) for ciprofloxacin removal from aqueous solutions
Authors: Ahmadi Shahin , Osagie Christian , Rahdar Somayeh , Khan Nadeem A. , Ahmed Sirajuddin , Hajini Hamideh
Published: July 2020

Research evidence has shown that pollution of surface and underground waters is the leading sources of environmental and health-related problems. Disposed unused therapeutic drugs have been known to contaminate underground water and also offer drug resistance to infection-causing bacterial. This research seeks to evaluate the use of US/PS/Fe3O4 for the removal of ciprofloxacin (CIP-F) from aqueous solutions. The research also seeks to obtain the optimum set of conditions about which the highest removal efficiency of CIP-F is obtained by monitoring the used pH, Fe3O4 nanoparticles (NPs) concentration, PS concentration, CIP-F concentration, and contact time. The analysis was done using a UV–Vis spectrophotometer (Cecil model CE102) set at 280 nm. The result shows that a 98.43% removal efficiency is achievable after optimization if the separation parameters were set to the optimum conditions (pH = 5, CIP-F concentration = 200 mg/L, PS concentration = 0.15 mol/L, Fe3O4 concentration = 0.01 g/L and contact time = 45 min). The reaction was also observed to follow the pseudo-first-order reaction model. Since the results obtained show that US/PS/Fe3O4 can effectively and efficiently aid the surface adsorption of CIP-F from aqueous solutions, it is therefore recommended based on experimental findings that US/PS/Fe3O4 be used for removing CIP-F from effluents.
Prevalence and determinants of consanguineous marriage and its types in India: evidence from the National Family Health Survey, 2015–2016
Authors: Sharma Santosh Kumar , Kalam Mir Azad , Ghosh Saswata , Roy Subho
Published: July 2020

The aim of the present study was to estimate the prevalence and examine the determinants of consanguineous marriage types in India. Data for 456,646 ever-married women aged 15–49 years were analysed from the National Family Health Survey (NFHS)-4 conducted in 2015–16. The overall prevalence of consanguineous marriage was 9.9%; the South region (23%) and North-East region (3.1%) showed the highest and lowest prevalences, respectively. Muslims had a higher prevalence (15%) than Hindus (9%). The prevalence of first cousin marriage (8.7%) was more than that of second cousin (0.7%) and of uncle–niece marriages (0.6%). Women living in urban areas and in nuclear families, having a higher level of education and belonging to affluent families were less likely to marry their cousins (p < 0.01). Women living in the South region of the country were more likely to marry their cousins, as well as uncles (p < 0.001). Close scrutiny of the trends in the results (odds ratios) revealed no clear relationship between socioeconomic condition and consanguineous marriage. The study results suggest that religion and north–south regional dichotomy in culture largely determine consanguineous marriage rather than socioeconomic condition in India.
Dreamlike and Playful Virtual Environments to Inspire	Children’s Divergent Thinking
Authors: Guegan Jérôme , Brechet Claire , Nelson Julien
Published: July 2020

Abstract. Computers have long been seen as possible tools to foster creativity in children. In this respect, virtual environments present an interesting potential to support idea generation but also to steer it in relevant directions. A total of 96 school-aged children completed a standard divergent thinking task while being exposed to one of three virtual environments: a replica of the headmistress’s office, a replica of their schoolyard, and a dreamlike environment. Results showed that participants produced more original ideas in the dreamlike and playful environments than in the headmistress’s office environment. Additionally, the contents of the environment influenced the selective exploration of idea categories. We discuss these results in terms of two combined processes: explicit references to sources of inspiration in the environment, and the implicit priming of specific idea categories.
Changes in cardiorespiratory fitness and activity levels over the first year after discharge in ambulatory persons with recent incomplete spinal cord injury
Authors: Wouda Matthijs F. , Lundgaard Eivind , Becker Frank , Strøm Vegard
Published: July 2020

Study design

Secondary analysis of a clinical trial.

Objectives

To investigate changes in cardiorespiratory fitness (CRF) and activity level in ambulatory persons with SCI during the first year after discharge from inpatient rehabilitation.

Setting

Sunnaas Rehabilitation Hospital, Nesoddtangen, Norway.

Methods

Thirty persons with incomplete SCI, all community walkers (25 males and 5 females, 18–69 years old) were recruited to a clinical trial of a 12 weeks home-based aerobic exercise program of either high or moderate intensity. During the last week of inpatient rehabilitation (baseline), participants performed a maximal exercise test on a treadmill (peak oxygen uptake; peak VO2) and a 6-min walking test (6MWT). Also, total daily energy expenditure (TDEE) and daily amount of steps were measured continuously during 7 days in the participants’ homes. All tests were repeated after 3 and 12 months (post tests).

Results

Twenty of the 30 clinical trial participants performed baseline and both posttests and are included in this secondary analysis. We found no statistically significant between-group differences in the time course over the first year of either peak VO2, 6MWT, or physical activity outcomes. Therefore, data from both exercise groups and the control group were merged for secondary analyses, revealing statistically significant increase over time in peak VO2, 6MWT, and TDEE. The increase over time in the average daily steps did not reach statistical significance.

Conclusions

Ambulatory persons with SCI were able to increase their CRF levels over the first year after discharge from inpatient rehabilitation, despite a minimal increase in activity levels.
Atmospheric CO2 during the Mid-Piacenzian Warm Period and the M2 glaciation
Authors: de la Vega Elwyn , Chalk Thomas B. , Wilson Paul A. , Bysani Ratna Priya , Foster Gavin L.
Published: July 2020

The Piacenzian stage of the Pliocene (2.6 to 3.6 Ma) is the most recent past interval of sustained global warmth with mean global temperatures markedly higher (by ~2–3 °C) than today. Quantifying CO2 levels during the mid-Piacenzian Warm Period (mPWP) provides a means, therefore, to deepen our understanding of Earth System behaviour in a warm climate state. Here we present a new high-resolution record of atmospheric CO2 using the δ11B-pH proxy from 3.35 to 3.15 million years ago (Ma) at a temporal resolution of 1 sample per 3–6 thousand years (kyrs). Our study interval covers both the coolest marine isotope stage of the mPWP, M2 (~3.3 Ma) and the transition into its warmest phase including interglacial KM5c (centered on ~3.205 Ma) which has a similar orbital configuration to present. We find that CO2 ranged from $${{\bf{394}}}_{{\boldsymbol{-}}{\bf{9}}}^{{\boldsymbol{+}}{\bf{34}}}$$

394

−
9

+
34

ppm to $${{\bf{330}}}_{{\boldsymbol{-}}{\bf{21}}}^{{\boldsymbol{+}}{\bf{14}}}$$

330

−
21

+
14

ppm: with CO2 during the KM5c interglacial being $${{\bf{391}}}_{{\boldsymbol{-}}{\bf{28}}}^{{\boldsymbol{+}}{\bf{30}}}$$

391

−
28

+
30

ppm (at 95% confidence). Our findings corroborate the idea that changes in atmospheric CO2 levels played a distinct role in climate variability during the mPWP. They also facilitate ongoing data-model comparisons and suggest that, at present rates of human emissions, there will be more CO2 in Earth’s atmosphere by 2025 than at any time in at least the last 3.3 million years.
Electrocardiographic changes predate Parkinson’s disease onset
Authors: Akbilgic Oguz , Kamaleswaran Rishikesan , Mohammed Akram , Ross G. Webster , Masaki Kamal , Petrovitch Helen , Tanner Caroline M. , Davis Robert L. , Goldman Samuel M.
Published: July 2020

Autonomic nervous system involvement precedes the motor features of Parkinson’s disease (PD). Our goal was to develop a proof-of-concept model for identifying subjects at high risk of developing PD by analysis of cardiac electrical activity. We used standard 10-s electrocardiogram (ECG) recordings of 60 subjects from the Honolulu Asia Aging Study including 10 with prevalent PD, 25 with prodromal PD, and 25 controls who never developed PD. Various methods were implemented to extract features from ECGs including simple heart rate variability (HRV) metrics, commonly used signal processing methods, and a Probabilistic Symbolic Pattern Recognition (PSPR) method. Extracted features were analyzed via stepwise logistic regression to distinguish between prodromal cases and controls. Stepwise logistic regression selected four features from PSPR as predictors of PD. The final regression model built on the entire dataset provided an area under receiver operating characteristics curve (AUC) with 95% confidence interval of 0.90 [0.80, 0.99]. The five-fold cross-validation process produced an average AUC of 0.835 [0.831, 0.839]. We conclude that cardiac electrical activity provides important information about the likelihood of future PD not captured by classical HRV metrics. Machine learning applied to ECGs may help identify subjects at high risk of having prodromal PD.
Sequence-specific detection of single-stranded DNA with a gold nanoparticle-protein nanopore approach
Authors: Mereuta Loredana , Asandei Alina , Dragomir Isabela S. , Bucataru Ioana C. , Park Jonggwan , Seo Chang Ho , Park Yoonkyung , Luchian Tudor
Published: July 2020

Fast, cheap and easy to use nucleic acids detection methods are crucial to mitigate adverse impacts caused by various pathogens, and are essential in forensic investigations, food safety monitoring or evolution of infectious diseases. We report here a method based on the α-hemolysin (α-HL) nanopore, working in conjunction to unmodified citrate anion-coated gold nanoparticles (AuNPs), to detect nanomolar concentrations of short single-stranded DNA sequences (ssDNA). The core idea was to use charge neutral peptide nucleic acids (PNA) as hybridization probe for complementary target ssDNAs, and monitor at the single-particle level the PNA-induced aggregation propensity AuNPs during PNA–DNA duplexes formation, by recording ionic current blockades signature of AuNP–α-HL interactions. This approach offers advantages including: (1) a simple to operate platform, producing clear-cut readout signals based on distinct size differences of PNA-induced AuNPs aggregates, in relation to the presence in solution of complementary ssDNAs to the PNA fragments (2) sensitive and selective detection of target ssDNAs (3) specific ssDNA detection in the presence of interference DNA, without sample labeling or signal amplification. The powerful synergy of protein nanopore-based nanoparticle detection and specific PNA–DNA hybridization introduces a new strategy for nucleic acids biosensing with short detection time and label-free operation.
Circulating miRNAs as molecular markers of occupational grain dust exposure
Authors: Straumfors Anne , Duale Nur , Foss Oda A. H. , Mollerup Steen
Published: July 2020

Dust from grain and feed production may cause adverse health effects in exposed workers. In this study we explored circulating miRNAs as potential biomarkers of occupational grain dust exposure. Twenty-two serum miRNAs were analyzed in 44 grain dust exposed workers and 22 controls. Exposed workers had significantly upregulated miR-18a-5p, miR-124-3p and miR-574-3p, and downregulated miR-19b-3p and miR-146a-5p, compared to controls. Putative target genes for the differentially expressed miRNAs were involved in a range of Kyoto Encyclopedia of Genes and Genomes signaling pathways, and ‘Pathways in cancer’ and ‘Wnt signaling pathway’ were common for all the five miRNAs. MiRNA-diseases association analysis showed a link between the five identified miRNAs and several lung diseases terms. A positive correlation between miR-124-3p, miR-18a-5p, and miR-574-3p and IL-6 protein level was shown, while miR-19b-3p was inversely correlated with CC-16 and sCD40L protein levels. Receiver-operating characteristic analysis of the five miRNA showed that three miRNAs (miR-574-3p, miR-124-3p and miR-18a-5p) could distinguish the grain dust exposed group from the control group, with miR-574-3p as the strongest predictor of grain dust exposure. In conclusion, this study identified five signature miRNAs as potential novel biomarkers of grain dust exposure that may have potential as early disease markers.
Author Correction: DRP-1-mediated apoptosis induces muscle degeneration in dystrophin mutants
Authors: Scholtes Charlotte , Bellemin Stéphanie , Martin Edwige , Carre-Pierrat Maïté , Mollereau Bertrand , Gieseler Kathrin , Walter Ludivine
Published: July 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Electrical conductivity and magnetic bistability in metal–organic frameworks and coordination polymers: charge transport and spin crossover at the nanoscale
Authors: Rubio-Giménez Víctor , Tatay Sergio , Martí-Gastaldo Carlos
Published: July 2020

This review aims to reassess the progress, issues and opportunities in the path towards integrating conductive and magnetically bistable coordination polymers and metal–organic frameworks as active components in electronic devices.
Parallel micro-Raman spectroscopy of multiple cells in a single acquisition using hierarchical sparsity
Authors: Zhang Pengfei , Wang Guiwen , Huang Shushi
Published: July 2020

Parallel micro-Raman spectroscopy can significantly expand the analytical capacity of single biological cells.
Plasmonic mesoporous AuAg nanospheres with controllable nanostructures
Authors: Lv Hao , Sun Lizhi , Feng Ji , Na Jongbeom , Xu Dongdong , Yamauchi Yusuke , Liu Ben
Published: July 2020

We develop an easy one-pot surfactant-templating synthetic strategy for precisely engineering nanostructures of mesoporous AuAg nanospheres (well-alloyed, hollow, and core–shell).
Epitaxial growth of bismuth oxyhalide thin films using mist CVD at atmospheric pressure
Authors: Sun Zaichun , Oka Daichi , Fukumura Tomoteru
Published: July 2020

Flat and highly crystalline bismuth oxyhalide epitaxial thin films were grown with a tunable lattice strain.
Supramolecular optimization of the visual contrast for colorimetric indicator assays that release resorufin dye
Authors: Morsby Janeala J. , Dharmarwardana Madushani , McGarraugh Hannah , Smith Bradley D.
Published: July 2020

A tetralactam macrocycle captures released resorufin and creates a pair of complementary indicator assay colors that are more easily perceived by the naked eye.
Rapid access to 3-aminoindazoles from nitriles with hydrazines: a strategy to overcome the basicity barrier imparted by hydrazines
Authors: Zhang Chunyan , Zhao Haowen , Li Zehua , Liang Zuyu , Qi Shuo , Cai Mingyu , Zhang Sheng , Jia Xiaofei , Zhang Guoying , Hu Mao-Lin
Published: July 2020

A practical base mediated cyclization of nitriles with hydrazines, which successfully employs aromatic hydrazines for the synthesis of 3-aminoindazoles.
First dual binder of microRNA-146a and monomeric tau: a novel approach for multitargeted therapeutics for neurodegenerative diseases
Authors: Gabr Moustafa T. , Barbault Florent
Published: July 2020

We report a new approach for the development of multitargeted therapeutics for Alzheimer's disease (AD) based on dual targeting of monomeric tau and biogenesis of microRNA-146a.
Molecular simulation studies on the design of energetic ammonium dinitramide co-crystals for tuning hygroscopicity
Authors: Ren Zhongqi , Chen Xinjian , Yu Guojia , Wang Yinglei , Chen Bin , Zhou Zhiyong
Published: July 2020

Cocrystallization technology is an effective method for improving crystal properties.
The morphology controlled growth of Co11(HPO3)8(OH)6 on nickel foams for quasi-solid-state supercapacitor applications
Authors: Tian Yamei , Lian Xiaojuan , Wu Yueli , Guo Wei , Wang Shuang
Published: July 2020

Co11(HPO3)8(OH)6 microstructures with different morphologies growing on NF were synthesized under different conditions, and the flower-like sample presents excellent electrochemical properties.
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
Authors: Roca Maite , Upfold Catherine M. , Williams Ian H.
Published: July 2020

Anharmonic and harmonic QM (internal modes only): essentially the same; harmonic QM/MM (including external modes): strongly inverse EIE.
Guanine–adenine interactions in DNA tetranucleotide cation radicals revealed by UV/vis photodissociation action spectroscopy and theory
Authors: Liu Yue , Huang Shu R. , Tureček František
Published: July 2020

Hydrogen-rich cation radicals (GATT + 2H)+˙ and (AGTT + 2H)+˙ represent oligonucleotide models of charged hydrogen atom adducts to DNA.
A neutron irradiation-induced displacement damage of indium vacancies in α-In2Se3 nanoflakes
Authors: Hou Pengfei , Wang Xinhao , Liu Yunxia , Chen Yun , Dong Shijian , Guo Hongxia , Wang Jinbin , Zhong Xiangli , Ouyang Xiaoping
Published: July 2020

The discovery of layered two-dimensional (2D) ferroelectric materials has promoted the development of miniaturized and highly integrated ferroelectric electronics.
Effect of chemical aging of aqueous organic aerosols on the rate of their steady-state nucleation
Authors: Djikaev Yuri S. , Ruckenstein Eli
Published: July 2020

We present the steady-state solution of the kinetic equation for the size and composition distribution of an ensemble of aqueous organic droplets, evolving via nucleation and concomitant chemical aging.
Non-adiabatic dynamics studies of the K(4p2P) + H2(X1Σ+g) reaction based on new diabatic potential energy surfaces
Authors: Li Wentao , Wang Xuemei , Zhao Hailin , He Di
Published: July 2020

The reaction and quenching processes of the K(4p2P) + H2 reaction are studied based on new diabatic PESs.
Rapid chemical analysis of steel slag by laser-induced breakdown spectroscopy for near-the-line applications
Authors: Petersson J. , Gilbert-Gatty M. , Bengtson A.
Published: July 2020

A laser-induced breakdown spectrometry (LIBS) system for rapid slag analysis near a steel process has been tested and evaluated.
Understanding polyatomic interference in the determination of phosphorus via PO molecules using high-resolution continuum source graphite furnace molecular absorption spectrometry with direct solid analysis
Authors: Pomarolli Luiza Carolina , da Veiga Márcia Andréia Mesquita Silva , Resano Martín , Nakadi Flávio Venâncio
Published: July 2020

Study of the occurrence of a molecular interference affecting the determination of phosphorus by the molecular absorption of PO at 213.647 nm using HR CS SS-GF MAS.
Magnetic BiFeO3 decorated UiO-66 as a p–n heterojunction photocatalyst for simultaneous degradation of a binary mixture of anionic and cationic dyes
Authors: Bargozideh Samin , Tasviri Mahboubeh , Shekarabi Sahar , Daneshgar Hossein
Published: July 2020

Magnetic UiO-66/BiFeO3 composite for simultaneous photodegradation of a binary mixture of anionic and cationic dyes.
Cacao Bean Polyphenols Inhibit Cardiac Hypertrophy and Systolic Dysfunction in Pressure Overload-induced Heart Failure Model Mice
Authors: Sari Nurmila , Katanasaka Yasufumi , Honda Hiroki , Miyazaki Yusuke , Sunagawa Yoichi , Funamoto Masafumi , Shimizu Kana , Shimizu Satoshi , Wada Hiromichi , Hasegawa Koji , Morimoto Tatsuya
Published: July 2020

Pathological stresses such as pressure overload and myocardial infarction induce cardiac hypertrophy, which increases the risk of heart failure. Cacao bean polyphenols have recently gained considerable attention for their beneficial effects on cardiovascular diseases. This study investigated the effect of cacao bean polyphenols on the development of cardiac hypertrophy and heart failure. Cardiomyocytes from neonatal rats were pre-treated with cacao bean polyphenols and then stimulated with 30 µM phenylephrine. C57BL/6j male mice were subjected to sham or transverse aortic constriction surgery and then orally administered with vehicle or cacao bean polyphenols. Cardiac hypertrophy and function were examined by echocardiography. In cardiomyocytes, cacao bean polyphenols significantly suppressed phenylephrine-induced cardiomyocyte hypertrophy and hypertrophic gene transcription. Extracellular signal-regulated kinase 1/2 and GATA binding protein 4 phosphorylation induced by
phenylephrine was inhibited by cacao bean polyphenols treatment in the cardiomyocytes. Cacao bean polyphenols treatment at 1200 mg/kg significantly ameliorated left ventricular posterior wall thickness, fractional shortening, hypertrophic gene transcription, cardiac hypertrophy, cardiac fibrosis, and extracellular signal-regulated kinase 1/2 phosphorylation induced by pressure overload. In conclusion, these findings suggest that cacao bean polyphenols prevent pressure overload-induced cardiac hypertrophy and systolic dysfunction by inhibiting the extracellular signal-regulated kinase 1/2-GATA binding protein 4 pathway in cardiomyocytes. Thus, cacao bean polyphenols may be useful for heart failure therapy in humans.
Cytotoxic and Anti-inflammatory Terpenoids from the Whole Plant of Vaccinium emarginatum
Authors: Tu Ping-Chen , Liang Yu-Chia , Huang Guan-Jhong , Lin Ming-Kuem , Kao Ming-Ching , Lu Te-Ling , Sung Ping-Jyun , Kuo Yueh-Hsiung
Published: July 2020

Two new Δ12 ursene-type triterpenoid coumaroyl esters (1 and 2), one new Δ7,15 isopimarane-type diterpenoid glycoside (20), and two new irido-δ-lactone-type iridoids (21 and 22), together with 17 known pentacyclic triterpenoids (3 – 19), were isolated during the phytochemical investigation of a methanol extract of the whole plant of Vaccinium emarginatum. Their structures were determined by detailed analysis of standard spectroscopic data (MS, IR, 1D, and 2D NMR) and comparison with data of known analogs. The isolates were evaluated for their cytotoxicity against the PC-3 and Du145 prostate cancer cell lines (as assessed by an MTT cell proliferation assay), as well as for their anti-inflammatory activity via the inhibition of nitric oxide production in lipopolysaccharide-induced murine macrophage RAW 264.7 cells. Among the isolates, the triterpenoid coumaroyl and feruloyl esters (1, 3, and 4) exhibited strong cytotoxicity against PC-3 prostate cancer cells, with 85.6 – 90.2% inhibition at 10.0 µg/mL. The pomolic acid coumaroyl and feruloyl esters (1 and 3) also showed moderate anti-inflammatory activity against nitric oxide production in lipopolysaccharide-induced RAW 264.7 cells, with 59.2 (± 1.0) and 47.1% (± 0.2) inhibition at 12.5 µg/mL, respectively.
Endoscopic submucosal dissection of large pedunculated polyps with wide stalks: a retrospective multicenter study
Authors: Chiba Hideyuki , Tachikawa Jun , Arimoto Jun , Ashikari Keiichi , Kuwabara Hiroki , Nakaoka Michiko , Goto Toru , Higurashi Takuma , Muramoto Takashi , Ohata Ken , Nakajima Atsushi
Published: July 2020

Background Endoscopic resection of large pedunculated colorectal polyps is technically difficult, especially when the polyp is large and has such a thick stalk that it is either too difficult or impossible to resect prophylactically by a conventional snare. Here, we evaluated the feasibility of ESD for large pedunculated polyps with wide stalks.

Methods 29 patients with large pedunculated polyps that were not resectable by polypectomy or endoscopic mucosal resection were enrolled in the study.

Results En bloc resection was achieved in 28/29 polyps. One suspended case was due to severe fibrosis with muscle retraction signs. The mean diameter of the 29 polyp heads was 39.7 (standard deviation 6.9) mm. Submucosal fibrosis was present in 16 polyps (9 mild; 7 severe). The stalks of severely fibrotic polyps were significantly thicker than those of polyps with no or mild fibrosis. The curative resection rate was 85.7 % without severe complications.

Conclusions ESD is feasible for the removal of large pedunculated polyps with wide stalks when conventional snare resection is difficult or impossible.
Phytochemical and Biological Investigation of Helianthemum nummularium, a High-Altitude Growing Alpine Plant Overrepresented in Ungulates Diets
Authors: Hininger-Favier Isabelle , Marcourt Laurence , Boucherle Benjamin , Agostini Mathieu , Gao Bifeng , Hybertson Brooks M. , Bose Swapan K. , McCord Joe M. , Millery Annie , Rome Maxime , Ferreira Queiroz Emerson , Wolfender Jean-Luc , Gallet Christiane , Boumendjel Ahcène
Published: July 2020

Helianthemum nummularium is a European shrub growing at high altitude where it copes with a high level of stress. It was found to be overexpressed in ungulates diets compared to more abundant surrounding plants. These elements combined with the fact that H. nummularium from the Alps has never been investigated prompted us to study the phytochemical composition of its aerial parts. The analysis of the polar extract allowed for the isolation of eight compounds: p-hydroxybenzoic acid, tiliroside, kaempferol, astragalin, quercetin, plantainoside B, quercetin-3-O-glucoside, and quercetin-3-O-glucuronide. We investigated the effect of the polar extract and isolated compounds on nuclear factor erythroid 2-related factor 2 transcription factor, which regulates the expression of a wide variety of cytoprotective genes. We found that the ethanolic extract activates the expression of nuclear factor erythroid 2-related factor 2 in a dose-dependent
manner, whereas the pure compounds were much less active. The activation of the nuclear factor erythroid 2-related factor 2 pathway by the plant extract could pave the way for studies to promote healthy aging through protection of cells against oxidative stress. Moreover, the isolated compounds could be investigated alone or in combination in the perspective of making the link between the ungulateʼs preference for this plant and possible use of it for self-medication.
Formation of Boron Enolates by Nucleophilic Substitution
Authors: Pattison Graham , Garratt George R. A.
Published: July 2020

Enolates have proven to be one of the key building blocks available to the synthetic chemist. Here we summarize a novel strategy for their preparation, involving the addition of α-borylated nucleophiles to esters to yield boron enolates. The enolates prepared by the addition of lithiated geminal bis(boron) compounds to esters can be trapped with two equivalents of halogen and alkyl electrophiles to yield α,α-difunctionalized compounds.

1 Introduction

2 Ketone Difunctionalization

3 Boron Enolates by Coupling

4 Towards Sequential Trapping

5 Summary and Outlook
An Efficient Palladium-Catalyzed α-Arylation of Acetone Below its Boiling Point
Authors: Richardson Jeffery , Mutton Simon P. , Martin Fionna M. , Walton Lesley , Ledgard Andrew J.
Published: July 2020

The monoarylation of acetone is a powerful transformation, but is typically performed at temperatures significantly in excess of its boiling point. Conditions described for performing the reaction at ambient temperatures led to significant dehalogenation when applied to a complex aryl halide. We describe our attempts to overcome both issues in the context of our drug-discovery program.
Decarboxylative-Mediated Regioselective 1,3-Dipolar Cycloaddition for Diversity-Oriented Synthesis of Structurally exo′-Selective Spiro[oxindole-pyrrolidine-dihydrocoumarin] Hybrids
Authors: Zhou Ying , Liu Xiong-Wei , Chang Shun-Qin , Wang Qi-Lin , Chen Shuang , Wang Jun-Xin , Zhou Wei
Published: July 2020

A general and practical three-component regioselective 1,3-dipolar cycloaddition of 3-amino-oxindole-based azomethine ylides and coumarins has been developed. This reaction displayed good substrate tolerance and gave a diverse array of biologically relevant spiro[ox-­i­ndole-pyrrolidine-dihydrocoumarin] derivatives bearing four contiguous stereocenters including one spiro quaternary center in moderate to high yields (up to 90%) with high diastereoselectivities (up to 15:1 dr). It is based on the application of carboxylic acid activated coumarins as dienophiles followed by a decarboxylation process. The possible mechanism of the 1,3-dipolar cycloaddition is proposed via an exo′-transition state. Furthermore, this is the first example of decarboxylative-mediated regioselective 1,3-dipolar cycloaddition of 3-amino-oxindole-based azomethine ylides and coumarins.
Nonlinear evolution of dispersive Alfvén waves and the effect of magnetic islands in the solar wind plasmas
Authors: Sharma Swati , Sharma R. P. , Mishra M. K. , Uma R.
Published: July 2020

Solar wind is often known as a source of energizing Earth's magnetosphere and it is a highly complex system displaying various phenomena. Alfvén waves are believed to play a crucial role in its dynamics. The dispersive Alfvén waves (DAWs) may explain various plasma processes, for example, the transfer of energy over different length scales, particle energization, etc., and it is one of the promising sources in the context of magnetic reconnection. We develop a model based upon the two-fluid approximation to study the Alfvén waves, which becomes dispersive on account of the finite frequency correction of the wave, propagating in the medium with a pre-existing chain of magnetic islands and under the impact of the background density fluctuations arising from the ponderomotive nonlinearity of the wave. In the present paper, we study how the dispersive Alfvén waves (DAWs) contribute in the two significant space phenomena, i.e., turbulence and magnetic reconnection. We show that DAWs are important in the generation of localized (coherent) structures and the formation of current sheets. A strong and weak DAW is studied using numerical simulation and semi-analytical approaches in the vicinity of magnetic reconnection sites, i.e., reconnection induced magnetic islands. For the case of strong DAWs, the power spectral density of the fluctuations has been obtained for studying the behavior of the generated turbulence in the solar wind plasmas at 1 AU. The consistency of these results with the observational findings is also reported.
Heat and mass transfer characteristics of binary droplets in acoustic levitation
Authors: Sasaki Y. , Hasegawa K. , Kaneko A. , Abe Y.
Published: July 2020

The complex relationships between the flow field and heat transfer phenomena of acoustically levitated droplets under evaporation were investigated. To explain these correlations, binary droplets of ethanol and water were used as test fluids. Immediately after droplet levitation, the droplet external flow field direction was toward the droplet, with a circulating vortex forming near the droplet surface. As evaporation progressed, the external flow transitioned toward the opposite direction, while the circulation vortex expanded. To better understand the transition process of the droplet thermal boundary layer, the heat transfer coefficient time series changes were calculated by assuming that the transitions of the ethanol and water binary droplets occurred in three stages: (1) preferential evaporation of ethanol, (2) transition (evaporation of ethanol and condensation of water), and (3) evaporation and condensation of water. Finally, by comparing the flow field and thermal boundary transitions, the transition mechanism for flow structures and heat transport phenomena of acoustically levitated droplets with evaporation was considered. Our experimental and analytical results provide deeper physical insights into noncontact fluid manipulation and suggest potential future applications, such as in acoustic tweezers and microreactors.
Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation
Authors: Bannwarth Christoph , Yu Jimmy K. , Hohenstein Edward G. , Martínez Todd J.
Published: July 2020

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. The treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. We show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.
Investigations of monoclinic- and orthorhombic-based (BxGa1−x)2O3 alloys
Authors: Liu Xiaoli , Sammarco Cono , Zeng Guosong , Guo Daoyou , Tang Weihua , Tan Chee-Keong
Published: July 2020

Gallium oxide has been attracting much interest due to its tremendous potential for power device application. The (BxGa1−x)2O3 ternary alloys of monoclinic and orthorhombic phases with the B-content covering the full composition were studied using first-principles density functional theory calculations. The effect of the B-content on the structural and electronic properties of (BxGa1−x)2O3 alloys is discussed. The formation enthalpy of the ternary alloys has been investigated, indicating the feasibility of synthesizing (BxGa1−x)2O3 alloys depending on the specified growth temperature condition. In addition, the increase in the B-content in (BxGa1−x)2O3 alloys generally leads to the decrease in lattice constants, implying possible tensile strain if grown on the Ga2O3 substrate. Our analysis on the electronic properties shows that all (BxGa1−x)2O3 alloys exhibit indirect gap property, in which the bandgap increases from 4.83 eV to 6.86 eV in the monoclinic phase and from 5.32 eV to 11.27 eV in the orthorhombic phase when the B-content increases from 0% to 100%. The band alignment between Ga2O3 and B2O3 in the (100)-direction is also presented, showing a type-II and type-I alignment for monoclinic-based and orthorhombic-based alloys, respectively. Our results showed an extremely large conduction band offset of 5.76 eV between orthorhombic-based Ga2O3 and B2O3 alloys. Our studies regarding the electronic and structural properties provide important insight regarding the potential of (BxGa1−x)2O3 alloys for III-oxide-based electronic and optoelectronic device applications.
Recent developments in the PySCF program package
Authors: Sun Qiming , Zhang Xing , Banerjee Samragni , Bao Peng , Barbry Marc , Blunt Nick S. , Bogdanov Nikolay A. , Booth George H. , Chen Jia , Cui Zhi-Hao , Eriksen Janus J. , Gao Yang , Guo Sheng , Hermann Jan , Hermes Matthew R. , Koh Kevin , Koval Peter , Lehtola Susi , Li Zhendong , Liu Junzi , Mardirossian Narbe , McClain James D. , Motta Mario , Mussard Bastien , Pham Hung Q. , Pulkin Artem , Purwanto Wirawan , Robinson Paul J. , Ronca Enrico , Sayfutyarova Elvira R. , Scheurer Maximilian , Schurkus Henry F. , Smith James E. T. , Sun Chong , Sun Shi-Ning , Upadhyay Shiv , Wagner Lucas K. , Wang Xiao , White Alec , Whitfield James Daniel , Williamson Mark J. , Wouters Sebastian , Yang Jun , Yu Jason M. , Zhu Tianyu , Berkelbach Timothy C. , Sharma Sandeep , Sokolov Alexander Yu. , Chan Garnet Kin-Lic
Published: July 2020

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.
Optimal estimates of self-diffusion coefficients from molecular dynamics simulations
Authors: Bullerjahn Jakob Tómas , von Bülow Sören , Hummer Gerhard
Published: July 2020

Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules. Nonlinearities in MSD curves at short times are handled with a wide variety of ad hoc practices, such as partial and piece-wise fitting of the data. Here, we present a rigorous framework to obtain reliable estimates of the self-diffusion coefficient and its statistical uncertainty. We also assess in a quantitative manner if the observed dynamics is, indeed, diffusive. By accounting for correlations between MSD values at different times, we reduce the statistical uncertainty of the estimator and, thereby, increase its efficiency. With a Kolmogorov–Smirnov test, we check for possible anomalous diffusion. We provide an easy-to-use Python data analysis script for the estimation of self-diffusion coefficients. As an illustration, we apply the formalism to molecular dynamics simulation data of pure TIP4P-D water and a single ubiquitin protein. In another paper [S. von Bülow, J. T. Bullerjahn, and G. Hummer, J. Chem. Phys. 153, 021101 (2020)], we demonstrate its ability to recognize deviations from regular diffusion caused by systematic errors in a common trajectory “unwrapping” scheme that is implemented in popular simulation and visualization software.