bluuebunny/crossref_metadata_2025_split huggingface dataset:
Determining optimal size reduction and densification for biomass feedstock using the BioFeed optimization model
Authors: Shastri Yogendra N. , Miao Zewei , Rodríguez Luis F. , Grift Tony E. , Hansen Alan C. , Ting K.C. 
Published: February 2014

AbstractThe benefits of particle size reduction and mechanical densification of biomass feedstock for storage, transportation, and handling must be assessed in relation to the systemic costs and energy consumption incurred due to these operations. The goal of this work was to determine the optimal levels of size reduction and densification through a combination of modeling and experimental studies. Size reduction and densification data for Miscanthus and switchgrass were generated using a two‐stage grinding process and the energy requirement and bulk densities for the particle sizes between 1 mm and 25.4 mm were determined. Increase in bulk density through compression by a pressure of 1.2 MPa was also measured. These data were used within BioFeed, a system‐level optimization model, to simulate scenarios capturing the possibilities of performing size reduction and densification at various stages of the supply chain. Simulation results assuming size reduction at farms showed that the optimal particle size range for both Miscanthus and switchgrass was 4–6 mm, with the optimal costs of $54.65 Mg–1 and $60.77 Mg–1 for Miscanthus and switchgrass, respectively. Higher hammer mill throughput and lower storage costs strongly impacted the total costs for different particle sizes. Size reduction and densification of biomass at the county‐specific centralized storage and pre‐processing facilities could reduce the costs by as much as $6.34 Mg–1 for Miscanthus and $20.13 Mg–1 for switchgrass over the base case. These differences provided the upper bound on the investments that could be made to set‐up and operate such systems. © 2014 Society of Chemical Industry and John Wiley & Sons, Ltd
Flow injection chemiluminescence determination of lercanidipine based on N‐chlorosuccinimide–eosin Y post‐chemiluminescence reaction
Authors: Wang Guowei , Zhao Fang , Gao Ying 
Published: February 2014

ABSTRACTA novel post‐chemiluminescence (PCL) reaction was discovered when lercanidipine was injected into the CL reaction mixture of N‐chlorosuccinimide with alkaline eosin Y in the presence of cetyltrimethylammonium bromide (CTAB), where eosin Y was used as the CL reagent and CTAB as the surfactant. Based on this observation, a simple and highly sensitive PCL method combined with a flow injection (FI) technique was developed for the assay of lercanidipine. Under optimum conditions, the CL signal was linearly related to the concentration of lercanidipine in the range 7.0 × 10‐10 to 3.0 × 10‐6 g/mL with a detection limit of 2.3 × 10‐10 g/mL (3σ). The relative standard deviation (RSD) was 2.1% for 1.0 × 10‐8 g/mL lercanidipine (n = 13). The proposed method had been applied to the estimation of lercanidipine in tablets and human serum samples with satisfactory results. The possible CL mechanism is also discussed briefly. Copyright © 2014 John Wiley & Sons, Ltd.
Impact of hospital volume on hospital mortality, length of stay and total costs after pancreaticoduodenectomy
Authors: Yoshioka R , Yasunaga H , Hasegawa K , Horiguchi H , Fushimi K , Aoki T , Sakamoto Y , Sugawara Y , Kokudo N 
Published: February 2014

Abstract

Background
High morbidity and mortality rates after pancreaticoduodenectomy (PD) have led to concentration of this surgery in high-volume centres, with improved outcomes. The extent to which better outcomes might be apparent in a healthcare system where the mortality rate is already low is unclear.

Methods
The Japanese Diagnosis Procedure Combination database was used to identify patients undergoing PD between 2007 and 2010. Patient data included age, sex, co-morbidities at admission, type of hospital, type of PD, and the year in which the patient was treated. Hospital volume was defined as the number of PDs performed annually at each hospital, and categorized into quintiles: very low-, low-, medium-, high- and very high-volume groups. The Charlson co-morbidity index was calculated using the International Classification of Diseases, tenth revision, codes of co-morbidities.

Results
A total of 10 652 patients who underwent PD in 848 hospitals were identified. The overall in-hospital mortality rate after PD was 3·3 per cent (350 of 10 652), and for the groups ranged from 5·0 per cent for the very low-volume group to 1·4 per cent for the very high-volume group (P &lt; 0·001). Multivariable analysis revealed a significant linear relationship between higher hospital volume and shorter postoperative length of stay compared with the very low-volume group, and between increasing hospital volume and lower total costs.

Conclusion
A significant relationship exists between increasing hospital volume, lower in-hospital mortality, shorter length of stay and lower costs for patients undergoing PD in Japan. Centralization of PD in this healthcare system is therefore justified.
Propensity score analysis of oesophageal cancer treatment with surgery or definitive chemoradiotherapy
Authors: Karran A , Blake P , Chan D , Reid T D , Davies I L , Kelly M , Roberts S A , Crosby T , Lewis W G 
Published: February 2014

Abstract

Background
The role of treatments involving surgery versus definitive chemoradiotherapy (dCRT) for oesophageal cancer remains controversial.

Methods
Consecutive patients with oesophageal cancer were studied. Those whose treatment involved surgery alone or who received neoadjuvant chemotherapy or chemoradiotherapy were compared with those receiving dCRT. Multiple regression models, including propensity scores, were developed to assess confounding factors associated with undergoing surgery or dCRT, and the risk-adjusted association between treatment and survival.

Results
From a total of 727 patients, regression adjustment to control for bias created a cohort of 521 patients available for comparison (277 in the surgery group and 244 in the dCRT group). Local and distant recurrence rates were 10·1 and 22·0 per cent respectively after surgery, compared with 26·2 and 11·9 per cent following dCRT (P &lt; 0·001). Median survival, and 2- and 5-year survival rates after surgery were 27 months, 53·8 and 31·0 per cent respectively, compared with 28 months, 54·2 and 31·9 per cent after dCRT (P = 0·918). On multivariable analysis, disease-free survival was related to endosonographic tumour category (hazard ratio (HR) 0·76, 95 per cent confidence interval 0·10 to 6·04 for T1; HR 1·57, 0·21 to 11·58 for T2; HR 2·12, 0·29 to 15·49 for T3; HR 3·07, 0·41 to 23·16 for T4; P = 0·003, in relation to T0 as reference), lymph node metastasis count (HR 1·10, 1·04 to 1·15; P &lt; 0·001) and total disease length (HR 0·96, 0·93 to 1·00; P = 0·041).

Conclusion
There was no difference in survival after oesophageal cancer treatment involving surgery or dCRT.
Quantitative determination of euphol in rat plasma by LC‐MS/MS and its application to a pharmacokinetic study
Authors: Xie Xu , Li Yongning , Gao Dongna , Zhang Yu , Ren Yanbo 
Published: February 2014

ABSTRACTEuphol is a potential pharmacologically active ingredient isolated from Euphorbia kansui. A simple, rapid, and sensitive method to determine euphol in rat plasma was developed based on liquid chromatography‐tandem mass spectrometry (LC‐MS/MS) for the first time. The analyte and internal standard (IS), oleanic acid, were extracted from plasma with methanol and chromatographied on a C18 short column eluted with a mobile phase of methanol–water–formic acid (95:5:0.1, v/v/v). Detection was performed by positive ion atmospheric pressure chemical ionization in selective reaction monitoring mode. This method monitored the transitions m/z 409.0 → 109.2 and m/z 439.4 → 203.2 for euphol and IS, respectively. The assay was linear over the concentration range 27–9000 ng/mL, with a limit of quantitation of 27 ng/mL. The accuracy was between –7.04 and 4.11%, and the precision was <10.83%. This LC‐MS/MS method was successfully applied to investigate the pharmacokinetic study of euphol in rats after intravenous (6 mg/kg) and oral (48 mg/kg) administration. Results showed that the absolute bioavailability of euphol was approximately 46.01%. Copyright © 2014 John Wiley & Sons, Ltd.
An Examination of Disclosure of Nonsuicidal Self‐injury among University Students
Authors: Armiento Jenna S. , Hamza Chloe A. , Willoughby Teena 
Published: February 2014

ABSTRACTDespite the widespread prevalence of nonsuicidal self‐injury (NSSI) among community‐based samples, little is known about which self‐injurers disclose their NSSI or the factors that promote disclosure among self‐injurers. To address this gap in the literature, we examined whether disclosers could be differentiated from nondisclosers on the basis of NSSI characteristics (e.g. frequency of NSSI and severity of NSSI), NSSI motivations (e.g. interpersonal and intrapersonal motivations) and psychosocial factors (e.g. suicidal ideation and self‐esteem). Participants consisted of a large sample of 268 self‐injuring undergraduate students (Mage = 19.07 years, 70.3% women) at a Canadian university. Results indicated that 57% of self‐injurers had never disclosed their NSSI to anyone. Self‐injurers were most likely to disclose to peers and romantic partners. Logistic regression analyses revealed that pain during NSSI, severity of NSSI, interpersonal motivations for engaging in NSSI, higher suicidal ideation and higher friendship quality were all associated with a greater likelihood of NSSI disclosure. Our findings suggest that individuals with severe NSSI and suicidal ideation may be more likely to disclose. Moreover, our findings underscore the importance of equipping friends and romantic partners with effective responses to NSSI disclosures to promote more formal help‐seeking behaviours among self‐injurers. Copyright © 2014 John Wiley & Sons, Ltd.
RevErbα Preferentially Deforms DNA by Induced Fit
Authors: Chung Ying‐Hua , van der Vaart Arjan 
Published: February 2014

AbstractUsing free‐energy simulations, we have shown that RevErbα‐induced DNA deformation preferentially occurs by induced fit rather than by conformational selection, even though the DNA is only slightly distorted in the complex. Our study shows that information on the sequence of binding events is needed to establish whether conformational selection or induced fit is operative, and that the presence of multiple apo‐state structures might not be enough to distinguish between these binding models.
The Development of Antimicrobial α‐AApeptides that Suppress Proinflammatory Immune Responses
Authors: Padhee Shruti , Smith Christina , Wu Haifan , Li Yaqiong , Manoj Namitha , Qiao Qiao , Khan Zoya , Cao Chuanhai , Yin Hang , Cai Jianfeng 
Published: February 2014

AbstractHerein we describe the development of a new class of antimicrobial and anti‐inflammatory peptidomimetics: cyclic lipo‐α‐AApeptides. They have potent and broad‐spectrum antibacterial activity against a range of clinically relevant pathogens, including both multidrug‐resistant Gram‐positive and Gram‐negative bacteria. Fluorescence microscopy suggests that cyclic lipo‐α‐AApeptides kill bacteria by disrupting bacterial membranes, possibly through a mechanism similar to that of cationic host‐defense peptides (HDPs). Furthermore, the cyclic lipo‐α‐AApeptide can mimic cationic host‐defense peptides by antagonizing Toll‐like receptor 4 (TLR4) signaling responses and suppressing proinflammatory cytokines such as tumor necrosis factor‐α (TNF‐α). Our results suggest that by mimicking HDPs, cyclic lipo‐α‐AApeptides could emerge as a new class of antibiotic agents that directly kill bacteria, as well as novel antiinflammatory agents that act through immunomodulation.
Molecular Interactions between Thiostrepton and the TipAS Protein from Streptomyces lividans
Authors: Myers Cullen L. , Harris Jesse , Yeung Jacky C. K. , Honek John F. 
Published: February 2014

AbstractIn Streptomyces lividans, the expression of several proteins is stimulated by the thiopeptide antibiotic thiostrepton. Two of these, TipAL and TipAS, autoregulate their expression after covalently binding to thiostrepton; this irreversibly sequesters the antibiotic and desensitizes the organism to its effects. In this work, additional molecular recognition interactions involved in this critical event were explored by utilizing various thiostrepton analogues and several site‐directed mutants of the TipAS antibiotic binding protein. Dissociation constants for several thiostrepton analogues ranged from 0.19 to 12.95 μM, depending on the analogue. The contributions of specific structural elements of the thiostrepton molecule to this interaction have been discerned, and an unusual covalent modification between the antibiotic and a new residue in a TipAS mutant has been detected.
One‐pot Synthesis of Ordered Mesoporous NiCeAl Oxide Catalysts and a Study of Their Performance in Methane Dry Reforming
Authors: Wang Ning , Xu Zhenxin , Deng Jie , Shen Kui , Yu Xiaopeng , Qian Weizhong , Chu Wei , Wei Fei 
Published: February 2014

AbstractOrdered mesoporous NiAl and NiCeAl catalysts with different Ce/Al molar ratios were facilely synthesized by using the improved evaporation‐induced self‐assembly method. The characterization results confirmed that the ordered mesoporous structure was well sustained in the Ce‐incorporated NiAl materials (Ce/Al molar ratio<4 %). Compared with NiAl mesoporous materials, Ce‐incorporated mesoporous materials demonstrated higher specific surface areas, larger pore volumes, and more uniform pore sizes. The catalytic test conducted by using methane dry reforming revealed that compared with NiAl catalysts, all the Ce‐promoted catalysts demonstrated improved initial catalytic activity, which was due to the high dispersion and the high reduction degree of active Ni species in NiCeAl catalysts. The stable alumina framework, confinement effect of ordered mesopores, and high oxygen mobility contributed to the improved catalytic stability of NiCeAl catalysts. For comparison, the mesoporous NiCeAl catalyst (denoted as NiCeAl‐IMP) was also prepared by using the conventional impregnation method. The agglomeration of Ni particles was observed during the stability test for the Ni‐impregnated catalyst, which accelerated the rate of carbon deposition. The NiCeAl catalyst (Ce/Al molar ratio=1 %) demonstrated excellent resistance to the formation of graphitic carbon species owing to the redox property, while a large amount of graphitic carbon species was deposited over the NiAl sample, which was responsible for deactivation.
The Effect of Platinum Nanoparticle Distribution on Oxygen Electroreduction Activity and Selectivity
Authors: Fabbri Emiliana , Taylor Susan , Rabis Annett , Levecque Pieter , Conrad Olaf , Kötz Rüdiger , Schmidt Thomas J. 
Published: February 2014

AbstractThe catalytic activity and selectivity of Pt nanoparticles towards the oxygen reduction reaction (ORR) were investigated as a function of the Pt catalyst distribution. By means of the sputtering deposition technique, it was possible to fabricate Pt catalysts with different loadings that consisted of dispersed 2–3 nm particles, nanoparticle agglomerates and extended particulate layers. The transition from dispersed nanoparticles to extended layers led to a decrease in the electrochemical surface area (ECSA, m2Pt gPt−1) and to a shift of the platinum oxide reduction peak to more positive potentials, which indicates a decrease in the adsorption energy for oxygenated species. The latter finding was correlated to the observed decrease in specific activity with the increasing ECSA, that is, in the case of isolated nanoparticles, the higher adsorption energy for oxygenated species causes a reduction in the specific activity towards the ORR as larger amounts of active sites are blocked compared to extended surfaces. The presented data of specific and mass activity versus ECSA were found to follow a “master curve” obtained by comparing normalised Pt activities from different studies. The transition from dispersed Pt nanoparticles to extended layers also influences the Pt selectivity. At a decreased interparticle distance, a significant increase in the H2O2 production was observed below 0.6 V versus the reversible hydrogen electrode, which indicates the important role of a H2O2 desorption–readsorption reaction mechanism during the ORR on Pt nanoparticles.
Cu‐Based Catalyst Resulting from a Cu,Zn,Al Hydrotalcite‐Like Compound: A Microstructural, Thermoanalytical, and In Situ XAS Study
Authors: Kühl Stefanie , Tarasov Andrey , Zander Stefan , Kasatkin Igor , Behrens Malte 
Published: February 2014

AbstractA Cu‐based methanol synthesis catalyst was obtained from a phase pure Cu,Zn,Al hydrotalcite‐like precursor, which was prepared by co‐precipitation. This sample was intrinsically more active than a conventionally prepared Cu/ZnO/Al2O3 catalyst. Upon thermal decomposition in air, the [(Cu0.5Zn0.17Al0.33)(OH)2(CO3)0.17]⋅mH2O precursor is transferred into a carbonate‐modified, amorphous mixed oxide. The calcined catalyst can be described as well‐dispersed “CuO” within ZnAl2O4 still containing stabilizing carbonate with a strong interaction of Cu2+ ions with the Zn–Al matrix. The reduction of this material was carefully analyzed by complementary temperature‐programmed reduction (TPR) and near‐edge X‐ray absorption fine structure (NEXAFS) measurements. The results fully describe the reduction mechanism with a kinetic model that can be used to predict the oxidation state of Cu at given reduction conditions. The reaction proceeds in two steps through a kinetically stabilized CuI intermediate. With reduction, a nanostructured catalyst evolves with metallic Cu particles dispersed in a ZnAl2O4 spinel‐like matrix. Due to the strong interaction of Cu and the oxide matrix, the small Cu particles (7 nm) of this catalyst are partially embedded leading to lower absolute activity in comparison with a catalyst comprised of less‐embedded particles. Interestingly, the exposed Cu surface area exhibits a superior intrinsic activity, which is related to a positive effect of the interface contact of Cu and its surroundings.
Molecularly Imprinted Polymers: Compromise between Flexibility and Rigidity for Improving Capture of Template Analogues
Authors: Pardo Antonelle , Mespouille Laetitia , Dubois Philippe , Blankert Bertrand , Duez Pierre 
Published: February 2014

AbstractNew synthetic strategies for molecularly imprinted polymers (MIPs) were developed to mimic the flexibility and mobility exhibited by receptor/enzyme binding pockets. The MIPs were prepared by bulk polymerization with quercetin as template molecule, acrylamide as functional monomer, ethylene glycol dimethacrylate as cross‐linker, and THF as porogen. The innovative grafting of specific oligoethylene glycol units onto the imprinted cavities allowed MIPs to be obtained that exhibit extended selectivity towards template analogues. This synthetic strategy gives promising perspectives for the design of molecular recognition of molecules based on a congruent pharmacophore, which should be of interest for drug development.
Regiospecific Formation and Unusual Optical Properties of 2,5‐Bis(arylethynyl)rhodacyclopentadienes: A New Class of Luminescent Organometallics
Authors: Steffen Andreas , Ward Richard M. , Tay Meng Guan , Edkins Robert M. , Seeler Fabian , van Leeuwen Magda , Pålsson Lars‐Olof , Beeby Andrew , Batsanov Andrei S. , Howard Judith A. K. , Marder Todd B. 
Published: February 2014

AbstractA series of 2,5‐bis(arylethynyl)rhodacyclopentadienes has been prepared by a rare example of regiospecific reductive coupling of 1,4‐(p‐R‐phenyl)‐1,3‐butadiynes (RH, Me, OMe, SMe, NMe2, CF3, CO2Me, CN, NO2, −CC‐(p‐C6H4NHex2), −CC(p‐C6H4CO2Oct)) at [RhX(PMe3)4] (1) (X=−CCSiMe3 (a), −CC‐(p‐C6H4NMe2) (b), −CCCC(p‐C6H4NPh2) (c) or CC{p‐C6H4‐CC(p‐C6H4‐N(C6H13)2)} (d) or Me (e)), giving the 2,5‐bis(arylethynyl) isomer exclusively. The rhodacyclopentadienes bearing a methyl ligand in the equatorial plane (compound 1 e) have been converted into their chloro analogues by reaction with HCl etherate. The rhodacycles thus obtained are stable to air and moisture in the solid state and the acceptor‐substituted compounds are even stable to air and moisture in solution. The photophysical properties of the rhodacyclopentadienes are highly unusual in that they exhibit, exclusively, fluorescence between 500–800 nm from the S1 state, with quantum yields of Φ=0.01–0.18 and short lifetimes (τ=0.45–8.20 ns). The triplet state formation (ΦISC=0.57 for 2 a) is exceptionally slow, occurring on the nanosecond timescale. This is unexpected, because the Rh atom should normally facilitate intersystem crossing within femto‐ to picoseconds, leading to phosphorescence from the T1 state. This work therefore highlights that in some transition‐metal complexes, the heavy atom can play a more subtle role in controlling the photophysical behavior than is commonly appreciated.
On the Use of Metal Purine Derivatives (M=Ir, Rh) for the Selective Labeling of Nucleosides and Nucleotides
Authors: Valencia Marta , Martín‐Ortiz Mamen , Gómez‐Gallego Mar , Ramírez de Arellano Carmen , Sierra Miguel A. 
Published: February 2014

AbstractThe reactions of neutral or cationic IrIII and RhIII derivatives of phenyl purine nucleobases with unsymmetrical alkynes produce new metallacycles in a predictable manner, which allows for the incorporation of either photoactive (anthracene or pyrene) or electroactive (ferrocene) labels in the nucleotide or nucleoside moiety. The reported methodology (metalation of the purine derivative and subsequent marker insertion) could be used for the postfunctionalization and unambiguous labeling of oligonucleotides.
Probing the Limits of Ligand Steric Bulk: Backbone CH Activation in a Saturated N‐Heterocyclic Carbene
Authors: Phillips Nicholas , Tirfoin Remi , Aldridge Simon 
Published: February 2014

AbstractThe consequences of extremely high steric loading have been probed for late transition metal complexes featuring the expanded ring N‐heterocyclic carbene 6‐Dipp. The reluctance of this ligand to form 2:1 complexes with d‐block metals (rationalised on the basis of its percentage buried volume, % Vbur, of 50.8 %) leads to CH and CN bond activation processes driven by attack at the backbone β‐CH2 unit. In the presence of IrI (or indeed H+) the net result is the formation of an allyl formamidine fragment, while AuI brings about an additional ring (re‐)closure step via nucleophilic attack at the coordinated alkene. The net transformation of 6‐Dipp in the presence of [(6‐Dipp)Au]+ represents to our knowledge the first example of backbone CH activation of a saturated N‐heterocyclic carbene, proceeding in this case via a mechanism which involves free carbene in addition to the AuI centre.