bluuebunny/crossref_metadata_2025_split huggingface dataset:
Know Your Limits
Authors: Forest Jerry 
Published: October 2018

Process safety professionals continue the elusive search for effective leading indicators. The search is for the one indicator to prevent process safety incidents. API RP 754 has already defined Tier 3 leading indicators as challenges to safety systems. Challenges include safe operating limit (SOL) excursions as well as demands on safety systems. If chosen correctly, SOLs can be successful leading indicators for incident prevention. In fact, SOLs can be a leading indicator to other safety system challenges, including pressure relief devices and safety instrumented system activations.The process Celanese used to revamp our SOLs is called Know Your Limits. It involves a rigorous review of SOL set points; complete documentation of the technical basis for selection; documentation in standard operating procedures and operator certification/recertification materials; operator training; incident reporting of challenges; and integration with other process safety elements including alarm rationalization and management. A method to measure program effectiveness is presented. Know Your Limits has contributed to our success in reducing loss of primary containment incidents. © 2018 American Institute of Chemical Engineers Process Saf Prog 37: 498–501, 2018
Recombinant human follicle stimulating hormone purification by a short peptide affinity chromatography
Authors: Gurevich Messina Juan M. , Giudicessi Silvana L. , Martínez Ceron María C. , Urtasun Nicolás , Forno Guillermina , Mauro Laura , Cascone Osvaldo , Camperi Silvia A. 
Published: October 2018

Peptide KVPLITVSKAK was selected to design a synthetic ligand for affinity chromatography purification of recombinant human follicle stimulating hormone (rhFSH), based on the interaction of the hormone with the exoloop 3 of its receptor. The peptide was acetylated to improve its stability to degradation by exopeptidases. A cysteine was incorporated at the C‐termini to facilitate its immobilization to the chromatographic activated SulfoLink agarose resin. A sample of crude rhFSH was loaded to the affinity column, using 20 mM sodium phosphate, 0.5 mM methionine, and pH 5.6 and 7.2 as adsorption and elution buffers, respectively. The dynamic capacity of the matrix was 54.6 mg rhFSH/mL matrix and the purity 94%. The percentage of oxidized rhFSH was 3.4%, and that of the free subunits was 1.2%, both in the range established by the European Pharmacopeia, as also were the sialic acid content and the isoforms profile.
Application of a convection‐permitting ensemble prediction system to quantitative precipitation forecasts over southern China: Preliminary results during SCMREX
Authors: Zhang Xubin 
Published: October 2018

As a preliminary attempt to cope with the low predictability of heavy rainfall over southern China in the pre‐summer rainy season, an experimental convection‐permitting ensemble prediction system (GM‐CPEPS) based on the Global/Regional Assimilation and Prediction System (GRAPES) is developed. GM‐CPEPS produces 12 h forecasts at 0.03° horizontal resolution based on 16 perturbed members. Perturbations from downscaling, ensemble of data assimilation, time‐lagged scheme and topography are combined to generate the initial perturbations. Sea‐surface temperature is perturbed and a combination of downscaling and balanced random perturbations is used to perturb the lateral boundary conditions. Stochastically perturbed parametrization tendencies, multi‐physics, and perturbed parameters are all implemented.In this study, GM‐CPEPS was verified over a 15‐day period during the Southern China Monsoon Rainfall Experiment (SCMREX) in May 2014. It was indicated that GM‐CPEPS provided estimates of forecast uncertainty that are comparable to some international peers. Compared with the control forecasts (DET), some deterministic guidance, including the forecast distribution with 90th percentile, probability‐matched mean, and linear combination of both (NPM), showed advantages in forecasting moderate and heavy rainfall; and the optimal‐member technique was superior in reducing bias. Probabilistic guidance demonstrated the value over DET in detecting potential threats of severe weather, with both the optimal‐probability and neighbourhood‐probability technique leading to improvements in predicting lighter rainfall. Two cases were used to display the deterministic and probabilistic guidance intuitively and to illustrate corresponding advantages and drawbacks.
Density functional electric response properties of molecules in Cartesian grid
Authors: Ghosal Abhisek , Mandal Tanmay , Roy Amlan K. 
Published: October 2018

AbstractWithin the finite‐field Kohn–Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment (
μ), static dipole polarizability (
α), and first‐hyperpolarizability (
β) are calculated through a pseudopotential‐DFT implementation in Cartesian coordinate grid, developed in our laboratory earlier. We engage the Labello–Ferreira–Kurtz (LFK) basis set; while four local and nonlocal exchange‐correlation (LDA, BLYP, PBE, and LBVWN) functionals have been adopted. A detailed analysis of grid convergence and its impact on obtained results is presented. In each case the electric field optimization was carefully monitored through a recently prescribed technique. For all three molecules (HCl, HBr, HI) considered, the agreement of all these quantities with widely successful and popular atom‐centered‐grid procedure, is excellent. To assess the efficacy and feasibility, companion calculations are performed for these on a representative molecule (HCl) at distorted geometries, far from equilibrium. Wherever possible, relevant comparison is made with available all‐electron data and experimental results. This demonstrates that Cartesian grid provides accurate, reliable results for such properties of many‐electron systems within pseudopotential representation.
Investigation on the Catalytic Performance of Reduced‐Graphene‐Oxide‐Interpolated FeS2 and FeS for Oxygen Reduction Reaction
Authors: Fang Hengyi , Huang Taizhong , Mao Jianfeng , Yao Shuo , Dinesh M. Mayilvel , Sun Yue , Liang Dong , Qi Lei , Yu Jiemei , Jiang Zhankun 
Published: October 2018

AbstractThe oxygen reduction reaction (ORR) plays a key role in many kinds of energy conversion and energy storage devices, especially in fuel cells. Developing low‐cost, easily prepared, and high‐efficiency catalysts is a crucial factor for the large‐scale applications of fuel cells. Herein, we report the reduced graphene oxide (rGO) interpolated FeS2 and FeS as low cost and high performance electrocatalyst for ORR in the alkaline electrolyte. Cyclic voltammetry tests indicate that the onset potential of the ORR for FeS2@rGO is −0.142 V, which is close to the state‐of‐the‐art commercial Pt/C (‐0.114 V) catalyst. A low Tafel slope of ∼ 98 mV/decade and high durability are also observed for the FeS2@rGO composite for ORR. The reaction kinetics study shows that the rGO‐interpolated FeS2 catalyzed ORR major happen through 4‐electron pathway, but the rGO‐interpolated FeS catalyzed ORR major happen through mixed 2‐electron and 4‐electron pathway. The S−S bond of FeS2 play the major role for the happening of ORR through 4‐electron pathway.
Lead‐Based Organic Frameworks (Pb‐MOFs): Structural, Luminescence and Adsorption Aspects
Authors: Iram Shamaila , Imran Muhammad , Kanwal Farah , Latif Shoomaila , Iqbal Zafar , Stammler Hans‐Georg 
Published: October 2018

AbstractThree new lead based organic frameworks, [Pb(C6H6O2S2N)2] (1), [Pb(C12H6O4).(H2O)]n (2), [Pb(C14H8O4)]n (3) have been synthesized via hydro/solvothermally using 2‐mercapto‐3‐methyl‐4‐thiazoleacetic acid (H2MMTA), 2,6‐naphthalenedicarboxylic acid (2,6‐NDA) and biphenyl‐4,4′‐dicarboxylic acid (H2BDA) as organic precursors. The resulting metal organic frameworks (MOFs) were characterized by UV/Vis, Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), 1H NMR, Energy dispersive spectroscopy (EDS), Thermogravimetric analysis (TGA) and Powder X‐ray diffraction technique. MOF (1) has also been characterized by single‐crystal X‐ray diffraction method which exhibited a three‐dimensional (3D) framework with an octahedral hemidirected environment around each Pb2+ ion. All these MOFs (1 − 3) were screened for their luminescence activity. This luminescence activity has been assigned to metal‐centred s→p transition in case of MOF (1) and ligand‐to‐metal charge transfer (LMCT) in case of MOFs (2 & 3). Adsorption of N2 gas by these MOFs was investigated and the results of this study are also part of this manuscript.
Amalgamation of CSR and DES: An Energy Efficient Protocol for the One‐Pot Synthesis of 2,4,6‐ Triaryl Pyridine Derivatives.
Authors: S. Kamble Sujit , S. Shankarling Ganapati 
Published: October 2018

AbstractOne pot multi‐component, simple and energy efficient protocol for the synthesis of 2,4,6‐triaryl pyridines mediated via a unique blend of deep eutectic solvents (DES) and concentrated solar radiations (CSR) has been developed. The choline chloride: malonic acid DES employed herein plays a dual role of catalyst and solvent. The employment of CSR is found to be superior to thermal methods in terms of time and energy conservation. Up to 66% of energy conservation is observed following the developed protocol. The amalgamation of DES and renewable energy (CSR), easy synthesis and workup procedure renders the protocol energy efficient and environmentally benign.
Quantitative Prediction of Thiazole Derivatives as Potent Xanthine Oxidase Inhibitors
Authors: Sun Jiaying , Mei Hu 
Published: October 2018

AbstractIn humans, xanthine oxidase (XO) is a critical rate‐limiting enzyme in biosynthesis of uric acid. Moreover, XO is the most promising target to control uric acid levels and the treat of hyperuricemia and gout. However, XO inhibitors can effectively treat gout through the inhibition of urate synthesis, and by impairing the conversion of hypoxanthine and xanthine to uric acid. In this paper, four different quantitative structure‐activity relationship (QSAR) models of 80 thiazole derivatives were constructed to comprehend chemical‐biological interactions and predict their bioactivities using GA‐MLR (Genetic Algorithm‐Multiple Linear Regression), HQSAR (Hologram Quantitative Structure Activity Relationship), Topomer CoMFA (Comparative Molecular Field Analysis) and CoMSIA (Comparative Molecular Similarity Indices Analysis) methods. Furthermore, R2 and Q2 of the obtained GA‐MLR, HQSAR, Topomer CoMFA and CoMSIA models are 0.956 and 0.911, 0.932 and 0.876, 0.946 and 0.917, 0.964 and 0.877, respectively. In addition, the external predictive
values of the GA‐MLR, HQSAR, Topomer CoMFA and CoMSIA models are 0.963, 0.936, 0.973 and 0.934, respectively. Therefore, all QSAR models exhibited good prediction performances, which can be used to quantitatively evaluate bioactivity and screen new XO inhibitors. Moreover, topological charge index, atomic electronegativity and polarizability, atomic van der Waals volumes and hydrophobic van der Waals surface area are very relevant to bioactivity of thiazole derivatives.
Melamine‐Functionalized Chitosan: A New Bio‐Based Reusable Bifunctional Organocatalyst for the Synthesis of Cyanocinnamonitrile Intermediates and Densely Functionalized Nicotinonitrile Derivatives
Authors: Alirezvani Zahra , Dekamin Mohammad G. , Davoodi Farahnaz , Valiey Ehsan 
Published: October 2018

AbstractNew covalently‐modified chitosan materials using 1,3‐dibromopropane and melamine (Cs−Pr−Me) were readily prepared at room temperature through a simple procedure and F characterized by the Fourier transform infrared (FTIR) spectroscopy, field emission scanning electron microscopy (FESEM), thermal gravimetric analysis (TGA) and derivative thermogravimetric (DTG), energy‐dispersive X‐ray (EDX) spectroscopy, X‐ray powder diffraction (XRD) and CHN elemental analysis. The new Cs−Pr−Me bio‐derived materials were successfully investigated, as a heterogeneous bifunctional catalyst, for the Knoevenagel condensation of diverse aromatic aldehydes with malononitrile or ethyl cyanoacetate as well as for the synthesis of 2‐amino‐4,6‐biarylnicotinonitriles through four‐component condensation of 3‐acetylcoumarin, aromatic aldehydes, malononitrile and ammonium acetate. The catalyst could be simply reused several times with negligible loss of its activity. Avoiding the use of toxic transition metals or corrosive reagents for modification of the catalytic activity as well as high activity and stability of the catalyst are another distinguishing advantages of this new methodology.
Hollow Organosilica Nanoparticles for Drug Delivery
Authors: Rahmani Saher , Akrout Alia , Budimir Jelena , Aggad Dina , Daurat Morgane , Godefroy Anastasia , Nguyen Christophe , Largot Hanene , Gary‐Bobo Magali , Raehm Laurence , Durand Jean‐Olivier , Charnay Clarence 
Published: October 2018

AbstractThe sol‐gel synthesis of hollow organosilica nanoparticles incorporating amino groups with uniform size are described. These nanoparticles were successfully prepared via a microemulsion method. Then, the hollow nanoparticles were loaded with gemcitabine hydrochloride or methotrexate and studied in MCF‐7 breast cancer cells.
A Green and Efficient Synthesis of Bioactive 1, 2, 3 ‐ Triazolyl‐Pyridine/Cyanopyridine Hybrids via One‐Pot Multicomponent Grinding Protocol
Authors: Jaabil George , Ranganathan Raja , Ponnuswamy Alagusundaram , Suresh Perumal , Shanmugaiah Vellasamy , Ravikumar Chandrasekaran , Murugavel Saminathan 
Published: October 2018

AbstractA green and efficient synthesis of bioactive 1,2,3‐triazolyl‐pyridine/cyanopyridine hybrids has been achieved from easily accessible starting materials via one‐pot sequential multicomponent reaction under grinding strategy at room temperature in good to excellent yields. All the synthesized hybrids were evaluated for their antimicrobial activities against three human bacterial pathogens viz. Staphylococcus aureus, Salmonella typhi and Escherichia coli. The 1,2,3‐triazolyl cyanopyridine hybrids with 4‐chlorophenyl (5 c) and 2‐methylphenyl (5 e) substituents and the thiophenyl substituted 1,2,3‐triazolyl pyridine hybrid (5 s) showed remarkable activity better than tetracycline (standard drug). Also the selected compounds were screened for their antioxidant activity in the assay by 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) method.
Solvothermal Systhesis of Size‐Controlled Porous Co3O4 Nanostructure Catalyst and Their Catalytic Properties for VOCs Removal
Authors: Zhao Jiuhu , Han Weiliang , Dong Fang , Zhang Jiyi , Tang Zhicheng 
Published: October 2018

AbstractPorous Co3O4 nanocatalysts with tunable size were fabricated by solvothermal method using different solvent, such as ethanol, ethylene glycol and water, respectively. After that, the Pd was successfully loaded on the Co3O4 precursor by impregnation method to obtain Pd/Co3O4 catalysts, which were used in toluene total oxidation. The catalyst prepared with ethanol as solvent (Pd/Co3O4‐E) exhibited excellent catalytic performance and the total conversion temperature (T100) was 200 °C at a weight hourly space velocity of 21000 h−1. The influence factors for the performance of the catalysts were characterized by a series of techniques. The SEM, TEM and XRD results of Pd/Co3O4 catalysts displayed the different structure by using different solvent and the Pd/Co3O4‐E exhibited the largest size about 13.6 nm. The BET surface area, surface adsorbed oxygen of the Pd/Co3O4 leaded to the superior activity for toluene total oxidation. The catalytic performance of Pd/Co3O4 catalysts was also associated with the effect of BET surface area of Co3O4 support on Pd dispersion, surface active oxygen and the interaction between Pd nanoparticles and Co3O4.
Hollow Porous Heterometallic Phosphide Nanocubes for Enhanced Electrochemical Water Splitting
Authors: Guo Yanna , Tang Jing , Wang Zhongli , Sugahara Yoshiyuki , Yamauchi Yusuke 
Published: October 2018

AbstractHighly efficient earth‐abundant electrocatalysts for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) are of great importance for renewable energy conversion systems. Herein, hollow porous heterometallic phosphide nanocubes are developed as a highly active and robust catalyst for electrochemical water splitting via one‐step phosphidation of a NiCoFe Prussian blue analogue. Through modulation of the composition of metals in the precursors, the optimal NiCoFeP exhibiting increased electrical conductivity and abundant electrochemically active sites, leading to high electrocatalytic activities and outstanding kinetics for both HER and OER, is successfully obtained. NiCoFeP shows low overpotentials of 273 mV for OER and 131 mV for HER at a current density of 10 mA cm−2 and quite low Tafel slopes of 35 mV dec−1 for OER and 56 mV dec−1 for HER.
Automated Scalpel Patterning of Solution Processed Thin Films for Fabrication of Transparent MXene Microsupercapacitors
Authors: Salles Pol , Quain Evan , Kurra Narendra , Sarycheva Asia , Gogotsi Yury 
Published: October 2018

AbstractA simple and generic strategy is proposed to pattern thin films deposited by a solution processable route. A soft approach based on an automated scalpel technique is developed to engrave thin films in a single step for sculpting functional planar devices. MXenes—the emerging family of 2D transition metal carbides and nitrides—combine metallic conductivity and hydrophilicity, enabling solution processing of transparent conducting electrodes (TCEs) under ambient conditions. Scalable dip coating is employed to process titanium carbide, Ti3C2, MXene thin films with excellent optoelectronic properties, achieving electrical Figure of merit up to 14. Automated scalpel engraving is adopted to fabricate transparent and semi‐transparent MXene microsupercapacitors in a single step, hitherto not reported. Combining TCE and pseudocapacitive characteristics, MXene devices show excellent capacitive storage capabilities at high rates, without the aid of external metal current collectors. This technique allows for maskless patterning of solution processed thin films without losing intrinsic physicochemical properties and can be extended to fabricate heterostructured hybrid devices out of solution processable materials.
Nucleus of Circulating Tumor Cell Determines Its Translocation Through Biomimetic Microconstrictions and Its Physical Enrichment by Microfiltration
Authors: Xia Yiqiu , Wan Yuan , Hao Sijie , Nisic Merisa , Harouaka Ramdane A. , Chen Yizhu , Zou Xin , Zheng Si‐Yang 
Published: October 2018

AbstractThe mechanism of cells passing through microconstrictions, such as capillaries and endothelial junctions, influences metastasis of circulating tumor cells (CTCs) in vivo, as well as size‐based enrichment of CTCs in vitro. However, very few studies observe such translocation of microconstrictions in real time, and thus the inherent biophysical mechanism is poorly understood. In this study, a multiplexed microfluidic device is fabricated for real‐time tracking of cell translocation under physiological pressure and recording deformation of the whole cell and nucleus, respectively. It is found that the deformability and size of the nucleus instead of the whole cell dominate cellular translocation through microconstrictions under a normal physiological pressure range. More specifically, cells with a large and stiff nucleus are prone to be blocked by relatively small constrictions. The same phenomenon is also observed in the size‐based enrichment of CTCs from peripheral blood of metastatic cancer patients. These findings are different from a popular viewpoint that the size and deformability of a whole cell mainly determine cell translation through microconstrictions, and thus may elucidate interactions between CTCs and capillaries from a new perspective and guide the rational design of size‐based microfilters for rare cell enrichment.
Surfactant‐Stripped Micelles of Near Infrared Dye and Paclitaxel for Photoacoustic Imaging Guided Photothermal‐Chemotherapy
Authors: Zhang Yicheng , Feng Liangzhu , Wang Jun , Tao Danlei , Liang Chao , Cheng Liang , Hao Erhong , Liu Zhuang 
Published: October 2018

AbstractDevelopment of nanoagents with strong near‐infrared (NIR) absorbance and high photothermal conversion capacity is highly desired for efficient photoacoustic (PA) imaging and photothermal therapy of cancers. Herein, surfactant‐stripped micelles with photostable near‐infrared dye, β‐thiophene‐fused BF2‐azadipyrromethene (aza‐BDTP), are prepared in the presence of paclitaxel (PTX) with Pluronic F127 as the surfactant. Distinct from hydrophobic aza‐BDTP and PTX, the obtained surfactant‐stripped micelles aza‐BDTP/PTX show excellent solubility, physiological stability, and high loading efficiencies for corresponding aza‐BDTP and PTX. Intriguingly, these aza‐BDTP/PTX micelles exhibit high photothermal conversion efficiency at 33.9%, significantly higher than 16.9% for bare aza‐BDTP molecules, owing to aggregation‐induced quenching of aza‐BDTP fluorescence. With excellent photostability, aza‐BDTP/PTX micelles appear to be a highly stable photoacoustic imaging probe and show efficient tumor accumulation as visualized under photoacoustic imaging upon intravenous injection. After being irradiated with a 785 nm laser, 4T1 tumors on the mice with systemic administration of aza‐BDTP/PTX micelles are fully eradiated without any recurrences within 60 d. This work presents a general method for efficient encapsulation of hydrophobic aza‐BDTP and PTX, obtaining hybrid aza‐BDTP/PTX micelles as promising nanotheranostics for imaging guided cancer combination therapy.
Carbon‐Dot‐Based Heterojunction for Engineering Band‐Edge Position and Photocatalytic Performance
Authors: Hu Shengliang , Yang Wenliang , Li Ning , Wang Huiqi , Yang Jinlong , Chang Qing 
Published: October 2018

AbstractA photocatalytic reaction is always governed by energy band configuration of the catalyst, but its modulation is challenging. Here, the adjustment of band‐edge positions of Ag3PO4 through fluorescent carbon dots is reported for the first time. Both Ag3PO4 and carbon dots which keep the similar sizes constitute a heterojunction. Such heterostructure not only promotes visible light absorption, photogenerated charge separation, and transfer, but it also transforms photocatalytic activity of Ag3PO4 from photooxidation to photoreduction due to the huge changes of band‐edge positions. In addition, the heterojunction structure of carbon dots and Ag3PO4 exhibits unique temperature‐responsive photocatalytic activities and higher photocatalytic stability than the pure Ag3PO4. According to the contrast experiments and related characterizations, the possible mechanism of photocatalytic reaction is proposed. Therefore, this work offers an alternative route for adjusting energy band positions or tuning photocatalytic performance as well as for preparing novel carbon‐dot‐based heterostructure.