bluuebunny/crossref_metadata_2025_split huggingface dataset:
Mixing in an agitated tubular reactor
Authors: Derksen Jos J. 
Published: March 2018

AbstractWe analyze, through numerical simulations, the single‐phase liquid flow and associated passive scalar mixing in a tubular reactor that is agitated by lateral shaking, which induces the motion of a solid mixing element inside the reactor. The Reynolds number associated with the shaking motion is in the range 1200–5600. Dependent on its specific value, we perform direct or large eddy simulations. A fixed‐grid lattice‐Boltzmann method is used for solving the fluid flow. The moving boundary condition at the surface of the mixing element is dealt with by means of an immersed boundary method. To quantify mixing, a transport equation for a passive scalar is solved in conjunction with the flow dynamics.
A comprehensive decoupling control strategy for a gas flow facility based on active disturbance rejection generalized predictive control
Authors: Wu Xia , Chen Zengqiang , Zhao Yue , Sun Lijun , Sun Mingwei 
Published: March 2018

AbstractA comprehensive decoupling control (CDC) method, based on the active disturbance rejection generalized predictive control (ADRC‐GPC) technology, is proposed in this paper for square multi‐input multi‐output (MIMO) systems. The central idea of this approach is that the total disturbance, which includes the partial coupling information among loops, the internal uncertainties, and the external disturbance, can be estimated by output through the extended state observer (ESO) and compensated in the feedback loop by feedback control law. Such estimating and cancelling can readily decouple the primal coupling system into multiple single‐input single output (SISO) subsystems with the form of cascade integrators. Then the generalized predictive controller is designed for each subsystem. The proposed design is effectively used in the gas flow facility. Mathematical simulations and experiments show that compared with the proportional integral derivative (PID) method, the ADRC‐GPC controller can achieve better dynamic performance, decoupling ability, disturbance rejection capability, and performance robustness.
Preparation of a novel magnetically recoverable copper complex catalyst and its application in the Henry reaction
Authors: Yang Bing , Sun Meiyu , Qian Xiangli , Gao Hongfen , Ding Xia , Zhang Qikun 
Published: March 2018

AbstractA novel magnetically recoverable copper complex catalyst based on Fe3O4 nanoparticles as a magnetic carrier was successfully synthesized. The catalyst was characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy‐dispersive X‐ray spectroscopy (EDS), Fourier transform infrared (FTIR) spectroscopy, and alternating gradient magnetometry (AGM). The Henry reaction catalyzed by this prepared magnetically recoverable copper complex catalyst proceeded in high yield (97 %) and with high conversion (94 %). The prepared catalyst possesses superparamagnetic properties and can be recycled very conveniently using an external magnetic field. The self‐prepared catalyst has excellent catalytic selectivity and good reusability, making this method a clean and energy‐efficient process.
Non‐Oxidative Methane Conversion Using Lead‐ and Iron‐Modified Albite Catalysts in Fixed‐Bed Reactor
Authors: Chen Ye , Wang Xin , Luo Xuegang , Lin Xiaoyan , Zhang Yu 
Published: March 2018

AbstractRaw and modified albite catalysts, including Pb/Albite and Fe/Albite catalysts, have been investigated for methane conversion to C2 hydrocarbons under non‐oxidative conditions. Introduction of Pb to albite improved the activity and selectivity to non‐coke products. Based on characterization, it was found that Pb entered into the alkali and alkaline‐earth metal sites of albite, while partial Fe doped in the tetrahedron sites and the other loaded on the surface of albite. At the reaction temperature of 1073 K, methane gas hourly space velocity (GHSV) of 2 L·gcat–1·h–1, catalyst dosage of 0.25 g (300 mesh), the methane conversion catalyzed by raw albite in the fixed‐bed micro reactor exhibited a methane conversion of 3.32%. Notably, introducing a Pb content of 3.4 wt% into albite greatly enhanced the conversion of methane up to 8.19%, and the selectivity of C2 hydrocarbons reached 99% without any coke under the same reaction conditions. While Fe‐doping could weakly heighten the methane conversion to 3.97%, and coke was formed. Thus, a comparison of Pb/Albite and Fe/Albite catalysts demonstrates that the catalytic activity of albite is mainly decided by alkali and alkaline‐earth metal sites, and lead‐modification can effectively improve the catalytic activity of albite.
Silaindacenodithiophene‐Based Fused‐Ring Non‐Fullerene Electron Acceptor for Efficient Polymer Solar Cells
Authors: Nian Yaowen , Wang Zhen , Jiang Haiying , Feng Shizhen , Li Suhan , Zhang Lianjie , Cao Yong , Chen Junwu 
Published: March 2018

AbstractIn this work, a new A‐D‐A type nonfullerene small molecular acceptor SiIDT‐IC, with a fused‐ring silaindacenodithiophene (SiIDT) as D unit and 2‐(3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile (INCN) as the end A unit, was design and synthesized. The SiIDT‐IC film shows absorption peak and edge at 695 and 733 nm, respectively. The HOMO and LUMO of SiIDT‐IC are of −5.47 and −3.78 eV, respectively. Compared with carbon‐bridging, the Si‐bridging can result in an upper‐lying LUMO level of an acceptor, which is benefit to achieve a higher open‐circuit voltage in polymer solar cells (PSCs). Complementary absorption and suitable energy level alignment between SiIDT‐IC and wide bandgap polymer donor PBDB‐T were found. For the PBDB‐T:SiIDT‐IC based inverted PSCs, a D/A ratio of 1: 1 was optimal to achieve a power conversion efficiency (PCE) of 7.27%. With thermal annealing (TA) of the blend film, a higher PCE of 8.16% could be realized due to increasing of both short‐circuit current density and fill factor. After the TA treatment, hole and electron mobilities were elevated to 3.42 × 10−4 and 1.02 × 10−4 cm2·V−1·s−1, respectively. The results suggest that the SiIDT, a Si‐bridged fused ring, is a valuable D unit to construct efficient nonfullerene acceptors for PSCs.
Critical Role of Molecular Electrostatic Potential on Charge Generation in Organic Solar Cells
Authors: Yao Huifeng , Qian Deping , Zhang Hao , Qin Yunpeng , Xu Bowei , Cui Yong , Yu Runnan , Gao Feng , Hou Jianhui 
Published: March 2018

AbstractRevealing the charge generation is a crucial step to understand the organic photovoltaics. Recent development in non‐fullerene organic solar cells (OSCs) indicates efficient charge separation even with negligible energetic offset between the donor and acceptor materials. These new findings trigger a critical question concerning the charge separation mechanism in OSCs, traditionally believed to result from sufficient energetic offset between the polymer donor and fullerene acceptor. We propose a new mechanism, which involves the molecular electrostatic potential, to explain efficient charge separation in non‐fullerene OSCs. Together with the new mechanism, we demonstrate a record efficiency of ~12% for systems with negligible energetic offset between donor and acceptor materials. Our analysis also rationalizes different requirement of the energetic offset between fullerene‐based and non‐fullerene OSCs, and paves the way for further design of OSC materials with both high photocurrent and high photovoltage at the same time.
Effect of Fluorination on the Photovoltaic Properties of Medium Bandgap Polymers for Polymer Solar Cells
Authors: Guo Huan , Li Wanbin , Chang Chunmei , Guo Xia , Zhang Maojie 
Published: March 2018

AbstractFluorination of conjugated polymers is one of the effective strategies to tune the molecular energy levels and morphology for high efficient polymer solar cells (PSCs). Herein, two novel donor‐acceptor conjugated polymers, PffBT and PBT, based on bis(3,5‐bis(hexyloxy)phenyl)benzo[1,2‐ b:4,5‐b']dithiophene and benzo[c][1,2,5]thiadiazole (BT) with or without fluorination, respectively, were synthesized, and their photovoltaic properties were compared. The polymer PffBT based on fluorinated BT showed lower frontier energy levels, improved polymer ordering, and a well‐developed fibril structure in the blend with PC71BM. As a result, the PSCs based on PffBT/PC71BM exhibit a superior power conversion efficiency (PCE) of 8.6% versus 4.4% for PBT‐based devices, due to a high space charge limit current (SCLC) hole mobility, mixed orientation of polymer crystals in the active layer, and low bimolecular recombination.
Association between B‐type natriuretic peptide and within‐visit blood pressure variability
Authors: Rodrigues Ana Beatriz , Gismondi Ronaldo Altenburg , Lagoeiro Antonio , Cecilio Angela Mendes , Vasques Delvo , Arita Rafael , Folegatti Thabata , Rosa Maria Luiza 
Published: March 2018

BackgroundBlood pressure variability (BPV) has been shown to predict cardiovascular events. Within‐visit BPV is the simplest and easiest measure of BPV, but previous studies have shown conflicts as to whether within‐visit BPV correlates with target organ damage. We aimed to evaluate whether within‐visit BPV correlates with B‐type natriuretic peptide (BNP) in a general population.HypothesisWithin‐visit BPV correlates with BNP in a general population.MethodsThis was a cross‐sectional study that included 633 individuals, randomly selected, age 45 to 99 years, registered in the primary care program from an urban medium‐sized town. Patients were scheduled for a single‐day visit that consisted of clinical evaluation and laboratory tests. Three blood pressure (BP) readings, 1 minute apart, were done, and within‐visit BPV was determined as the coefficient of variation (CV) of the 3 BP measures. Our main outcome was to correlate BNP and within‐visit BPV. A multivariable model was estimated using a generalized linear model to evaluate the independent effects of different variables on BNP levels.ResultsThe median age was 57 years. Median BNP was 16 pg/mL, and the median systolic and diastolic BP‐CV were, respectively, 3.9% and 3.5%. There was a weak but positive correlation between BNP and both systolic BP‐CV and diastolic BP‐CV (r = 0.107 and P = 0.007 and r = 0.092 and P = 0.019, respectively). In multiple regression equation, systolic BP, diastolic BP‐CV, body mass index, and estimated glomerular filtration rate were associated with BNP.ConclusionsIn the present study, there was a positive, albeit weak, correlation between within‐visit BPV and BNP. In addition, diastolic BPV was associated with BNP even after adjustment for multiple confounders.
Serum albumin concentration as an independent prognostic indicator in patients with pulmonary arterial hypertension
Authors: Snipelisky David , Jentzer Jacob , Batal Omar , Dardari Zeina , Mathier Michael 
Published: March 2018

BackgroundSerum albumin is a strong prognostic indicator for many disease processes, yet limited data exist regarding its prognostic relationship in pulmonary arterial hypertension (PAH). Our study aims to assess the relationship of hypoalbuminemia with disease severity and mortality in this population.HypothesisSerum albumin concentrations are a predictor of outcomes in PAH.MethodsA retrospective review of all patients with World Health Organization group 1 PAH evaluated between March 2001 and August 2008 was performed. Patients were stratified into groups based on serum albumin concentration ≤3.3 g/dL (hypoalbuminemia) vs >3.3 g/dL. Clinical, hemodynamic, and survival comparisons were compared between groups using Student t test and χ2 test, followed by univariate analysis and multivariate logistic regression.ResultsA total of 163/273 (59.7%) patients had a documented serum albumin concentration. Hypoalbuminemia was present in 41 (25.2%) patients and serum albumin ≤3.3 g/dL represented the lowest quartile of serum albumin. Patients with hypoalbuminemia had higher rates of renal dysfunction (26.8% vs 9.8%, P =0.0069) and hepatic dysfunction (29.3% vs 6.6%, P <0.001), and lower hemoglobin levels (11.6 vs 13.4 g/dL, P < 0.001). Hemodynamic and functional capacity assessments were comparable between groups. Independent predictors of mortality included low albumin levels (hazard ratio [HR]: 0.485, P = 0.008), high right atrial systolic area (HR: 1.062, P = 0.003), low Fick‐derived cardiac index (HR: 1.465, P = 0.016), and high New York Heart Association functional class (HR: 1.767, P = 0.042). Patients with hypoalbuminemia demonstrated a significantly lower survival rate at latest follow‐up (P = 0.01).ConclusionsLower serum albumin concentrations in patients with PAH are associated with higher mortality and can serve as a marker of disease severity in this patient population.
Carboxylate Analogues of Aryl‐Urea‐Substituted Fatty Acids That Target the Mitochondria in MDA‐MB‐231 Breast Cancer Cells to Promote Cell Death
Authors: Koolaji Nooshin , Rawling Tristan , Bourget Kirsi , Murray Michael 
Published: March 2018

AbstractSelective targeting of the tumor cell mitochondrion is a viable approach for the development of anticancer agents because the organelle is functionally different from the mitochondria of normal cells. We recently developed a novel aryl‐urea fatty acid, 16({[4‐chloro‐3‐(trifluoromethyl)phenyl]carbamoyl}amino)hexadecanoic acid (1) that was found to disrupt mitochondria and to activate apoptosis in MDA‐MB‐231 breast cancer cells. However, there is currently little information on the structural requirements for the activity of compound 1 analogues. The present study evaluated the role of the carboxylic acid group on the anticancer activity of 1. Bioisosteric replacement of the carboxylate in 1 maintained activity. Thus, like 1, the sulfonic acid analogue 1‐SA and the oxo‐thiadiazole analogue 1‐OT were also found to target the mitochondrion and to activate cell killing capacity. The hydroxamic acid analogue 1‐HA also killed MDA‐MB‐231 cells, but its onset of action was slower than that of 1‐SA and 1‐OT. In contrast, replacement of the carboxylate with non‐bioisosteric amido and methylamido groups produced analogues that minimally altered mitochondrial function and showed little capacity to decrease tumor cell viability. These findings suggest that the carboxylate moiety in the novel mitochondrially targeted agent 1 is an important determinant of the kinetics and efficacy of anticancer cell activities of compound 1 analogues. Further development of carboxylate‐modified analogues of aryl‐urea fatty acids as potential anticancer agents could now be warranted.
Niclosamide, a Drug with Many (Re)purposes
Authors: Kadri Hachemi , Lambourne Olivia A. , Mehellou Youcef 
Published: March 2018

AbstractNiclosamide is an anthelmintic drug that has been used for over 50 years mainly to treat tapeworm infections. However, with the increase in drug repurposing initiatives, niclosamide has emerged as a true hit in many screens against various diseases. Indeed, from being an anthelmintic drug, it has now shown potential in treating Parkinson's disease, diabetes, viral and microbial infections, as well as various cancers. Such diverse pharmacological activities are a result of niclosamide's ability to uncouple mitochondrial phosphorylation and modulate a selection of signaling pathways, such as Wnt/β‐catenin, mTOR and JAK/STAT3, which are implicated in many diseases. In this highlight, we discuss the plethora of diseases that niclosamide has shown promise in treating.
Skeletal Optimization of Cytotoxic Lipidic Dialkynylcarbinols
Authors: Bourkhis Maroua , Gaspard Hafida , Rullière Pauline , de Almeida Diana K. C. , Listunov Dymytrii , Joly Etienne , Abderrahim Raoudha , de Mattos Marcos C. , de Oliveira Maria C. F. , Maraval Valérie , Chauvin Remi , Génisson Yves 
Published: March 2018

AbstractIn line with a recent study of the pharmacological potential of bioinspired synthetic acetylenic lipids, after identification of the terminal dialkynylcarbinol (DAC) and butadiynyl alkynylcarbinol (BAC) moieties as functional antitumor pharmacophoric units, this work specifically addresses the issue of carbon backbone length. A systematic variation of the aliphatic chain length was thus carried out in both the DAC and BAC series. The critical impact of the length of the lipidic skeleton was first confirmed in the racemic series, with the highest cytotoxic activity observed for C17 to C18 backbones. Enantiomerically enriched samples were prepared by asymmetric synthesis of the optimal C18 DAC and C17 BAC derivatives. Samples with upgraded enantiomeric purity were alternatively produced by enzymatic kinetic resolution. Eutomers possessing the S configuration displayed cytotoxicity IC50 values as low as 15 nm against HCT116 cancer cells, the highest level of activity reached to date in this series.
The Current Status of O‐Heterocycles: A Synthetic and Medicinal Overview
Authors: Singh Pankaj Kumar , Silakari Om 
Published: March 2018

AbstractO‐Heterocycles have been explored in the field of medicinal chemistry for a long time, but their significance has not been duly recognised and they are often shunned in favour of N‐heterocycles. The design of bioactive molecules for nearly every pathophysiological condition is primarily focused on novel N‐heterocycles. The main reasons for such bias include the ease of synthesis and possible mimicking of physiological molecules by N‐heterocycles. But considering only this criterion rarely provides breakthrough molecules for a given disease condition, and instead the risks of toxicity or side effects are increased with such molecules. On the other hand, owing to improved synthetic feasibility, O‐heterocycles have established themselves as equally potent lead molecules for a wide range of pathophysiological conditions. In the last decade there have been hundreds of reports validating the fact that equally potent molecules can be designed and developed by using O‐heterocycles, and these are also expected to have comparably low toxicity. Even so, researchers tend to remain biased toward the use of N‐heterocycles over O‐heterocycles. Thus, this review provides a critical analysis of the synthesis and medicinal attributes of O‐heterocycles, such as pyrones, oxazolones, furanones, oxetanes, oxazolidinones, and dioxolonones, and others, reported in the last five years, underlining the need for and the advantages guiding researchers toward them.
Cationic and Neutral N‐Heterocyclic Carbene Gold(I) Complexes: Cytotoxicity, NCI‐60 Screening, Cellular Uptake, Inhibition of Mammalian Thioredoxin Reductase, and Reactive Oxygen Species Formation
Authors: Zhang Chen , Hemmert Catherine , Gornitzka Heinz , Cuvillier Olivier , Zhang Ming , Sun Raymond Wai‐Yin 
Published: March 2018

AbstractA structurally diverse library of 14 gold(I) cationic bis(NHC) and neutral mono(NHC) complexes (NHC: N‐heterocyclic carbene) was synthesized and characterized in this work. Four of them were new cationic gold(I) complexes containing functionalized NHCs, and their X‐ray crystal structures are presented herein. All of the complexes were investigated for their anticancer activities in four cancer cell lines, including a cisplatin‐resistant variant, and a noncancerous cell line. Seven of the cationic gold(I) complexes were found to display high and specific cytotoxic activities toward cancer cells. Two of them were even able to overcome cisplatin resistance. Two highly potent cationic complexes (11 and 15) were also submitted to the NCI‐60 cancer panel for further cytotoxicity evaluation. Complex 15 showed a surprisingly high potency toward leukemia among the nine examined cancer subtypes, particularly toward the CCRF‐CEM leukemia cell line with a concentration for 50 % inhibition of growth down to 79.4 nm. In addition, cationic complex 13, which demonstrated a remarkable cytotoxicity against hepatocellular carcinoma, was selected to obtain insight into the mechanistic aspects in HepG2 cells. Cellular uptake measurements were indicative of good bioavailability. By various biochemical assays, this complex was found to effectively inhibit thioredoxin reductase and its cytotoxicity toward HepG2 cells was found to be reactive oxygen species dependent.
HOTAIR gene polymorphisms contribute to increased neuroblastoma susceptibility in Chinese children
Authors: Yang Xu , He Jing , Chang Yitian , Luo Annie , Luo Ailing , Zhang Jiao , Zhang Ruizhong , Xia Huimin , Xu Ling 
Published: March 2018

BACKGROUNDNeuroblastoma is the most frequently diagnosed extracranial solid tumor in children. Previous studies have shown that single‐nucleotide polymorphisms in some genes are associated with the risk of multiple cancers, including neuroblastoma. Although Hox transcript antisense intergenic RNA (HOTAIR) gene polymorphisms have been investigated in a variety of cancers, to the authors' knowledge the relationships between HOTAIR gene polymorphisms and neuroblastoma susceptibility have not been reported to date. The objective of the current study was to evaluate the correlation between HOTAIR gene polymorphisms and neuroblastoma risk in Chinese children.METHODSThe authors genotyped 6 polymorphisms (rs920778 A>G, rs12826786 C>T, rs4759314 A>G, rs7958904 G>C, rs874945 C>T, and rs1899663 C>A) of the HOTAIR gene in 2 Chinese populations including 393 neuroblastoma cases and 812 healthy controls. The strength of the associations was evaluated using odds ratios and 95% confidence intervals. Further stratification analyses were conducted to explore the association between the HOTAIR gene polymorphisms rs12826786 C>T, rs874945 C>T, and rs1899663 C>A with neuroblastoma susceptibility in terms of age, sex, clinical stage of disease, and sites of origin.RESULTSThe authors found that the rs12826786 C>T (P =.013), rs874945 C>T (P =.020), and rs1899663 C>A (P =.029) polymorphisms were significantly associated with increased neuroblastoma risk. In stratification analyses, these associations were more predominant in females and among patients with tumor in the retroperitoneal region or mediastinum. The remaining 3 polymorphisms were not found to be related to neuroblastoma susceptibility.CONCLUSIONSThe results of the current study verified that HOTAIR gene polymorphisms are associated with increased neuroblastoma risk and suggest that HOTAIR gene polymorphisms might be a potential biomarker for neuroblastoma susceptibility. Cancer 2018;124:2599‐606. © 2018 American Cancer Society.