bluuebunny/crossref_metadata_2025 huggingface dataset:
Integrating telemetry data into spatial capture–recapture modifies inferences on multi‐scale resource selection
Authors: Linden Daniel W. , Sirén Alexej P. K. , Pekins Peter J.
Published: April 2018

Estimating population size and resource selection functions (RSFs) are common approaches in applied ecology for addressing wildlife conservation and management objectives. Traditionally such approaches have been undertaken separately with different sources of data. Spatial capture–recapture (SCR) provides a hierarchical framework for jointly estimating density and multi‐scale resource selection, and data integration techniques provide opportunities for improving inferences from SCR models. Despite the added benefits, there have been few applications of SCR‐RSF integration, potentially due to complexities of specifying and fitting such models. Here, we extend a previous integrated SCR‐RSF model to accommodate overlap of individuals between data sources and add the functionality to an open‐source R package (oSCR). We illustrate an application of the integrated model to a population of American marten (Martes americana) in alpine forests of northern New England. Spatial encounter data from camera traps were combined with telemetry locations from radio‐collared individuals to examine how density and space use varied with spatial environmental features. We compared multi‐model inferences between the integrated SCR‐RSF model with telemetry and a standard SCR model with no telemetry. The integrated SCR‐RSF model supported more complex relationships with spatial variation in third‐order resource selection (i.e., individual space use), including selection for areas with shorter distances to mixed conifer forest and rugged terrain. Both models indicated increased second‐order selection (i.e., density) for areas close to mixed conifer forest, while the integrated SCR‐RSF model had a lower effect size due to modulation from spatial variability in space use. Our application of the integrated SCR‐RSF model illustrates the improved inferences from spatial encounter data that can be achieved from integrating auxiliary telemetry data. Integrated modeling allows ecologists to join empirical data to ecological theory using a robust quantitative framework to better address conservation and management objectives.
Nonunion fractures, mesenchymal stem cells and bone tissue engineering
Authors: Toosi Shirin , Behravan Nima , Behravan Javad
Published: April 2018

Depending on the duration of healing process, 5–10% of bone fractures may result in either nonunion or delayed union. Because nonunions remain a clinically important problem, there is interest in the utilization of tissue engineering strategies to augment bone fracture repair. Three basic biologic elements that are required for bone regeneration include cells, extracellular matrix scaffolds and biological adjuvants for growth, differentiation and angiogenesis. Mesenchymal stem cells (MSCs) are capable to differentiate into various types of the cells including chondrocytes, myoblasts, osteoblasts, and adipocytes. Due to their potential for multilineage differentiation, MSCs are considered important contributors in bone tissue engineering research. In this review we highlight the progress in the application of biomaterials, stem cells and tissue engineering in promoting nonunion bone fracture healing. © 2018 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 106A:2551–2561, 2018.
Synthesis of Some Novel Thiazolo[3,2‐a]pyrimidine and Pyrimido[2,1‐b][1,3]thiazine Derivatives and their Antimicrobial Evaluation
Authors: Behalo Mohamed S.
Published: April 2018

A 2‐(2‐Mercapto‐4‐(4‐phenoxyphenyl)‐6‐(thiophen‐2‐yl)‐1,6‐dihydropyrimidin‐5‐yl) acetic acid was used as a reactive key precursor to design various pyrimidine derivatives such as thiazolo[3,2‐a]pyrimidines and pyrimido[2,1‐b][1,3]thiazines. The chemical structures of the newly synthesized products were confirmed by their elemental analyses and spectral data (IR, 1H NMR, 13C NMR, and mass spectra). The antibacterial and antifungal activities of some of the synthesized products were also evaluated, and it was found that compounds 3, 5, 9, and 11 exhibited potent activity against tested microorganisms in comparison with standard drugs.
Synthesis of Pyridazine and Pyrrole Analogues of 2‐Aminotetralin as Potential Dopaminergics
Authors: Kocak Ramazan , Dastan Arif , Saracoglu Nurullah
Published: April 2018

Syntheses of pyridazine and pyrrole analogues of 2‐aminotetralin starting from 3‐cyclohexene‐1‐carboxylic acid are reported. All syntheses involve the following key steps: Curtius rearrangement for amine functionality, inverse electron demand Diels–Alder addition with 1,2,4,5‐tetrazine for pyridazine ring synthesis, and pyridazine‐to‐pyrrole ring contraction for pyrrole ring formation.
Identification of erlotinib adsorption pattern onto silver nanoparticles: SERS studies
Authors: Piergies N. , Oćwieja M. , Paluszkiewicz C. , Kwiatek W.M.
Published: April 2018

In this study, we present surface‐enhanced Raman spectroscopy (SERS) investigations for the erlotinib adsorbed onto silver nanoparticles (AgNPs). The observed spectral patterns, namely, changes in width and wavenumber of the SERS bands in comparison with these occurring in the corresponding Raman spectrum suggest how the investigated drug interacts with the applied metal nanoparticles. Moreover, the physicochemical investigations including transmission electron microscope, UV–Vis spectroscopy, and electrophoretic mobility measurements were used for characterization of the nanoparticles and erlotinib/nanoparticles stability. Briefly, the performed measurements suggest that the erlotinib strong interacts with the applied AgNPs. Additionally, the studied interaction seems to be the strongest for the acetylene moiety, which undergoes deprotonation. Also the –CNH and –OCH3 groups play an important role in the erlotinib–metal nanoparticles interaction. This is opposite for the CH2, which is only in certain distance from this nanosurface. In the case of the aromatic rings the two different ways of interaction were recognized. The phenyl ring interacts rather weak with the AgNPs and is oriented perpendicular onto the surface. Whereas, the quanizoline moiety only participates in this interaction with more or less tilted orientation with regards to the AgNPs. On the other hand, the SERS analysis for the different erlotinib concentration indicates that the discussed interaction is sensitive for the drug dilution.
Wrist and Hand Ultrasound: Reliability of Side‐to‐Side Comparisons of Very Small (<2‐mm) Clinically Relevant Anatomic Structures
Authors: Rossi Federica , Romano Nicola , Muda Alessandro , Martinoli Carlo , Tagliafico Alberto
Published: April 2018

Objectives

In ultrasound (US) examinations of clinically relevant very small structures of the wrist and hand, the healthy contralateral side can be used as a reference to identify subtle abnormalities. Intraindividual side‐to‐side variability must be minimal. The aim of this study was to assess the reliability of side‐to‐side US evaluations of very small structures of the wrist and hand.

Methods

Forty‐one healthy volunteers were prospectively studied. Small structures of the wrist and hand were evaluated bilaterally by 2 musculoskeletal radiologists in separate sessions. The first annular pulleys of the second finger and the thumb, sagittal band of the third finger, extensor and flexor retinacula, ulnar collateral ligament of the thumb, radial collateral ligament of the second finger, and palmar cutaneous branches of the median and ulnar nerves were considered. To assess intra‐ and inter‐reader agreement, 10 of 41 (24%) examinations were repeated. Nonparametric statistics were used.

Results

Data were not normally distributed (P > .001). Intra‐reader agreement was κ = 0.674 (95% confidence interval [CI], 0.57–0.78), and inter‐reader agreement was κ = 0.935 (95% CI, 0.92–0.95). The mean value ± SD for all of the structures was 0.78 ± 0.44 mm. The overall coefficient of variation was 9.8% ± 0.07%. The intraclass correlation coefficient was 0.97 (95% CI, 0.96–0.98).

Conclusions

In clinical practice, the healthy contralateral side can be used as a reference during a real‐time musculoskeletal US evaluation of small (<2‐mm) structures.
Preoperative Transurethral Contrast‐Enhanced Ultrasonography in the Diagnosis of Female Urethral Diverticula
Authors: Wang Xia , Dou Chaoran , Yan Yulin , Song Lujie , Hu Bing , Ying Tao
Published: April 2018

Objectives

To explore the value of transurethral contrast‐enhanced ultrasonography (CEUS) in the diagnosis and evaluation of female urethral diverticula.

Methods

This study prospectively enrolled 35 women with periurethral cystic lesions, who underwent preoperative transurethral CEUS at our single center between April 2015 and May 2017. The diagnosis of a urethral diverticulum was made by the detection of microbubbles inside the lesion. Data regarding the structure and ostia of the diverticula were collected and then compared with intraoperative findings.

Results

The median (interquartile range) age of the 35 patients was 43 (34–48) years. The most common manifestations were dysuria (43%) and palpable masses (40%). On transurethral CEUS, 20 patients were found to have urethral diverticula. The diverticula involved the proximal, mid, and distal urethra with different sizes. The shapes of the diverticula were simple in 4 patients (20%), U shaped in 8 patients (40%), and circumferential in 8 patients (40%). A total of 23 ostia were identified. Seventeen women (85%) had 1 ostium, and 3 women (15%) had 2 ostia. Twenty‐one diverticular ostia (91%) were located from the 3‐ to 9‐o'clock positions. The median (interquartile range) distance from the diverticular ostia to the bladder neck was 20 (9–31) mm. During surgery, all US presentations correlated well with surgical findings, and 21 patients were confirmed to have urethral diverticula. The transurethral CEUS had sensitivity of 95% and specificity of 100%.

Conclusions

Transurethral CEUS is an effective method for identifying the structure and ostium of female urethral diverticula. It may have a potential role in preoperative planning and surgical management.
Real time observation of high temperature oxidation and sulfidation of Fe‐Cr model alloys
Authors: Stephan‐Scherb Christiane , Nützmann Kathrin , Kranzmann Axel , Klaus Manuela , Genzel Christoph
Published: April 2018

Insights into early damage mechanisms during high‐temperature gas corrosion provide important aspects for the prediction of the long‐term stability of high‐temperature materials exposed to a hot and corrosive environment. The current work presents a real time study concerning the combined oxidation and sulfidation of ferritic model alloys in a hot SO2 containing atmosphere using energy dispersive X‐ray diffraction. The applied high temperature reactor allows the transmittance of high energetic X‐rays in order to collect X‐ray diffraction pattern of the sample surface in situ during the reaction with the reactive environment. The results revealed that the first phases crystallizing on iron with 2 wt% chromium and with 9 wt% chromium are oxides. The aging experiments at T = 650° C with 0.5% SO2 and 99.5% Ar were followed in situ and caused an external mixed oxide‐sulfide layer on top of iron with 2 wt% chromium. On the higher alloyed material the external scale consists of iron oxides and the inner scale of mixed (Fe,Cr)‐oxides and chromium‐sulfides. The oxide content continuously increases parallel to an increase of the sulfide amount. Thus, the initially formed (Fe,Cr)‐oxides do not have a protective character and support the transport of sulfur through the growing oxide scale.
5‐Hydroxymethylfurfural Derivative Based Thermoplastic Elastomers Synthesized via Thiol‐Michael Addition Reaction Utilizing Poly(lactic acid) as Hard End Blocks
Authors: Zhang Daihui , Dumont Marie‐Josée
Published: April 2018

5‐Hydroxymethylfurfural derivative based thermoplastic elastomers (TPEs) are efficiently synthesized via a two‐step thiol‐Michael addition reaction using polylactide (PLA) as the hard segments in a one‐pot reaction under mild conditions. The first step involves the synthesis of prepolymers having thiol groups as end groups. The macromolecular coupling reaction which occurs between the prepolymers and the PLA having acrylate‐end groups is demonstrated via1H NMR and gel permeation chromatography (GPC). Additionally, by varying the ratio of 1,3‐propanedithiol and 2,5‐furan diacrylate, TPEs with soft segments having different molecular weights are synthesized, and then characterized. The cyclic tensile tests demonstrate the elasticity of the synthesized TPEs. Furthermore, the Diels–Alder reaction is used to dynamically crosslink the soft segments in the TPEs, leading to the increased mechanical properties in terms of Young's modulus and tensile strength.
Lobbying as a potent political marketing tool for firm performance: A closer look
Authors: Anderson Jeffrey E. , Martin Silvia L. , Lee Ruby P.
Published: April 2018

This study endeavors to enhance political marketing literature about the impact of lobbying on firm performance. Our sample is composed of 140 U.S. firms and spans the years 2007–2014 to encompass the 2007–2009 recession and the subsequent recovery period. Our findings indicate that lobbying expenses positively contribute to firm performance. Also, government contracts in both ways, dollar amount and number of government contracts, act as mediators between lobbying expenses and firm performance. In addition, organizational slack moderates the relationship between lobbying expenses and government contracts. The managerial implications suggest that lobbying expenses can be leveraged as a potent tool for firm performance. Firms with larger lobbying efforts acquired both, higher dollar amounts and a greater number of government contracts.
Dopamine Receptor D3 rs6280 is Associated with Aberrant Decision‐Making in Parkinson's Disease
Authors: Rajan Roopa , Krishnan Syam , Sarma Gangadhara , Sarma Sankara P. , Kishore Asha
Published: April 2018

Background

The functional Ser9Gly single nucleotide polymorphism (SNP) in the dopamine D3 receptor gene is associated with impulse control disorders (ICD) in Parkinson's disease (PD) in Indian patients. Whether the same SNP modulates impulsivity in PD patients without active ICD is unknown. We aimed to compare decision‐making under uncertainty in PD patients with DRD3 p.S9G (rs6280) variants CT/CC or TT.

Methods

We conducted a cross‐sectional study including PD patients (n = 78) whose DRD3 p.S9G (rs6280) genotypic status was known (CC, CT, and TT). Decision‐making was assessed using the Iowa Gambling Task (IGT).

Results

IGT total (p = 0.267) or block scores did not differ between the DRD3 rs6280 variant groups. Deck choice analysis revealed that the CT/CC group showed a skewed preference in deck choice (p = 0.002) due to significantly fewer draws from deck B, compared to all other decks (deck A, p < 0.001; deck C, p = 0.004; deck D, p = 0.002).

Conclusions

The functional Ser9Gly DRD3 variant is associated with aberrant decision‐making under uncertainty in PD patients without active ICD. This ability to modulate impulsivity may underlie its association with clinical ICD in PD.
Enhancements in RF feedback oscillators using a microstrip resonator with second harmonic rejection
Authors: Urbina‐Martínez J. L. , Loo‐Yau J. R. , Moreno P. , Reynoso‐Hernández J. A. , Figueroa‐Reséndiz B. E.
Published: April 2018

In this article, the effect of the second harmonic on the microwave performance of RF feedback oscillators is investigated. A microstrip bandpass filter, which combines the characteristics of a 1st order coupled line and a hairpin filter allowing to reject the second harmonic, is used as feedback circuit. It is demonstrated that by mitigating the effect of the second harmonic the phase noise as well as the drain efficiency of the feedback oscillator are improved without affecting the output power at the oscillation frequency. Two RF feedback oscillator circuits based on GaAs FET were designed at 2.45 GHz with and without reducing the output power at the second harmonic. Experimental and simulated data have a high correlation and the results show that when the output power of the second harmonic is reduced it is obtained an improvement in the drain efficiency, phase noise, and second harmonic reduction of 36.61%, 14.75 dB, and 15.51 dB, respectively.
Analysis of SAR distribution in a heterogeneous and homogenous head model at 2.4 GHz using the FDTD method
Authors: I. Espinosa R Ezequiel , Linares y M Roberto
Published: April 2018

Using the FDTD method the SAR distribution in two models of head, heterogeneous and homogenous, is determined to carry out a statistical analysis of the data. A breaking down of the data is done and a set of head sections are depicted to show the SAR distribution in both models.
3.5 Gbit/s OOK THz signal delivery over 88 cm free‐space at 441.504 GHz
Authors: Zhao Mingming , Zhou Wen , Yu Jianjun
Published: April 2018

THz (Terahertz) wave communication has been widely researched for its great properties in high quality short distance communication. In this article, we have proposed an experimental system using electronic multipliers to realize 3.5 Gbit/s OOK signal delivery at 441.504 GHz over 88 cm free‐space transmission, and the BER is below the 7% FEC threshold of 3.8 × 10−3. Without the photonics‐aided procedure, the system complexity can be significantly reduced, and to the best of our knowledge, this is the first time to realize THz signal generation and wireless transmission with an electrical method.
An injection‐locked power oscillator in 0.35 μm SiGe BiCMOS process for power amplifier driver
Authors: Lee Ho‐Chang , Jang Sheng‐Lyang , Chiou Ji‐Shin
Published: April 2018

In this article, we present an injection‐locked power amplifier (ILPA) suitable for 7‐GHz applications. The ILPA uses cascode SiGe HBT amplifier and was fabricated in the 0.35 μm 3P3M BiCMOS process for high supply voltage operation. The free‐running oscillation of the ILPA is around 7 GHz. The locking range is 2.4 GHz from 6.8 to 9.2 GHz. The output power from the buffer is 5.07 dBm at the ILFP‐core supply 3 V and it increases with the ILFP‐core supply voltage.
Design and characterization for travelling wave electrodes of high‐speed Mach‐Zehnder electro‐optic modulator on an n‐doped InP substrate
Authors: Kim Sungil , Lee Chul‐Uk , Song Minhyup , Hwan Kwak Min
Published: April 2018

Designing a traveling wave electrode (TWE), which feeds a high‐speed electrical signal to modulate an optical signal, is a key issue of high‐speed Mach‐Zehnder electro‐optic modulator (MZM) development fields. In this article, we have presented TWE design and characterization results for an MZM on an n‐type InP substrate operating frequency range from DC to 25 GHz. A coplanar waveguide with ground structure has been adapted to the TWE to overcome lossy characteristics of the n‐type InP substrate and increase noise immunity. The designed results are analyzed as comparing with equivalent circuits extracted by the data, which is measured by a vector network analyzer. Consequently, we hope our results can be helpful in the fields of design and fabrication of high‐speed opto‐electric components.
MRI‐based, wireless determination of the transfer function of a linear implant: Introduction of the transfer matrix
Authors: Tokaya Janot P. , Raaijmakers Alexander J.E. , Luijten Peter R. , van den Berg Cornelis A.T.
Published: April 2018

Purpose

We introduce the transfer matrix (TM) that makes MR‐based wireless determination of transfer functions (TFs) possible. TFs are implant specific measures for RF‐safety assessment of linear implants. The TF relates an incident tangential electric field on an implant to a scattered electric field at its tip that generally governs local heating. The TM extends this concept and relates an incident tangential electric field to a current distribution in the implant therewith characterizing the RF response along the entire implant. The TM is exploited to measure TFs with MRI without hardware alterations.

Theory and Methods

A model of rightward and leftward propagating attenuated waves undergoing multiple reflections is used to derive an analytical expression for the TM. This allows parameterization of the TM of generic implants, e.g., (partially) insulated single wires, in a homogeneous medium in a few unknowns that simultaneously describe the TF. These unknowns can be determined with MRI making it possible to measure the TM and, therefore, also the TF.

Results

The TM is able to predict an induced current due to an incident electric field and can be accurately parameterized with a limited number of unknowns. Using this description the TF is determined accurately (with a Pearson correlation coefficient R ≥ 0.9 between measurements and simulations) from MRI acquisitions.

Conclusion

The TM enables measuring of TFs with MRI of the tested generic implant models. The MR‐based method does not need hardware alterations and is wireless hence making TF determination in more realistic scenarios conceivable.
Analysis of refracturing in horizontal wells: Insights from the poroelastic displacement discontinuity method
Authors: Rezaei Ali , Bornia Giorgio , Rafiee Mehdi , Soliman Mohamed , Morse Stephen
Published: April 2018

In this paper, a fully coupled 2‐dimensional poroelastic displacement discontinuity method is used to investigate the refracturing process in horizontal wells. One of the objectives of refracturing is to access new reserves by adding new hydraulic fractures in zones that were bypassed in the initial fracturing attempt. Pore pressure depletion in the vicinity of old fractures directly affects the state of stress and eventually the propagation of newly created hydraulic fractures. Thus, a poroelastic analysis is required to identify guidelines for the refracturing process, in particular to understand the extension of the pore pressure depletion, and eventually, the orientation of new as well as old fractures. We propose a fully coupled approach to model the whole process of child fracture propagation in a depleted area between 2 parent fractures in the same wellbore. This approach omits the need of using multistep workflow that is regularly used to model the process. The maximum tensile stress criterion (σcriterion) is used for hydraulic fracture propagation. The proposed method is verified using available analytical solutions for total stress and pore pressure loading modes on a line fracture in drained and undrained conditions. Then, test cases of multifractured horizontal wells are studied to calculate the time evolution of the stress and pore pressure fields around old fractures and to understand the effect of these fields on the propagation path of newly created fractures. Finally, the effect of the pore pressure depletion on the propagation path of the newly created fractures in the bypassed area of the same wellbore is studied. The results show that the depleted areas around old fractures are highly affected by the extent and severity of the stress redistribution and pore pressure depletion. It is observed that a successful creation of new fractures may only happen in certain time frames. The results of this study provide new insights on the behavior of newly created fractures in depleted zones. They also clarify the relationship between stress change and pore pressure depletion in horizontal wells.
Parallel implementation of implicit finite element model with cohesive zones and collision response using CUDA
Authors: Gribanov Igor , Taylor Rocky , Sarracino Robert
Published: April 2018

The aim of this work is to efficiently implement the Park‐Paulino‐Roesler cohesive zone model with the objective of creating realistic high‐resolution simulations of material deformation, fracture, and postfracture behavior. Intrinsically, unstructured meshes can create more realistic fracture patterns in bulk material than structured meshes. Implicit methods, stable for much larger time steps, have greater potential to model both fracture and postfracture behavior without sacrificing speed of execution. Several technical contributions are presented, including (i) GPU‐accelerated implementation of the Park‐Paulino‐Roesler cohesive zone model, (ii) efficient creation of sparse matrix structure, and (iii) comparison of different unloading/reloading relations when using an implicit scheme. A potential‐based collision response scheme was implemented that allows one to model the interaction of fragmented material. Several test simulations are carried out to demonstrate the flexibility of the model and its ability to reproduce different materials under various loading conditions. Benchmarking results show that most of the computational time is spent by the third‐party solver library, meaning that other operations do not require optimization. The library is made available as open source.
Proteomic Analysis of Exosomes and Its Application in HIV‐1 Infection
Authors: Cheruiyot Collins , Pataki Zemplen , Ramratnam Bharat , Li Ming
Published: April 2018

Exosomes are 30–100 nm extracellular vesicles secreted from late endosomes by various types of cells. Numerous studies have suggested that exosomes play significant roles in human immunodeficiency virus 1 (HIV‐1) biogenesis. Proteomics coupled with exosome fractionation has been successfully used to identify various exosomal proteins and helped to uncover the interactions between exosomes and HIV‐1. To inform the current progress in the intersection of exosome, proteomics, and HIV‐1, this review is focused on: i) analyzing different exosome isolation, purification methods, and their implications in HIV‐1 studies; ii) evaluating the roles of various proteomic techniques in defining exosomal contents; iii) discussing the research and clinical applications of proteomics and exosome in HIV‐1 biology.
Laboratory‐scale Investigation of the Influence of Ageing on the Performance and Sensitivity of an Explosive Containing ϵ‐CL‐20
Authors: Gottfried Jennifer L. , Pesce‐Rodriguez Rose A. , Farrow Darcie , Dellinger Jennifer
Published: April 2018

The performance and sensitivity of aged composite explosives based on the epsilon polymorph of hexanitrohexaazaisowurtzitane (ϵ‐CL‐20) have been evaluated with the laser‐induced air shock from energetic materials (LASEM) technique using only milligram quantities of material. The LASEM results demonstrated reduced explosive performance (i. e., lower estimated detonation velocities) and higher sensitivity to ignition with increasing ageing. Chemical analysis of the explosive formulation subjected to ambient and accelerated aging was conducted to help understand the LASEM results. The Fourier Transform Infrared (FTIR) spectra revealed no evidence for conversion to lower‐energy polymorphs. Based on the desorption gas chromatography/mass spectrometry (D‐GC/MS) results, the observed decrease in performance and increase in sensitivity for the explosive powder aged at 100 °C (relative to ambient and 70 °C aging) have been attributed to changes related to solvent inclusions in the molding powders.
Population diversity of Diaphorina citri (Hemiptera: Liviidae) in China based on whole mitochondrial genome sequences
Authors: Wu Fengnian , Jiang Hongyan , Beattie G Andrew C , Holford Paul , Chen Jianchi , Wallis Christopher M , Zheng Zheng , Deng Xiaoling , Cen Yijing
Published: April 2018

Background

Diaphorina citri (Asian citrus psyllid; ACP) transmits ‘Candidatus Liberibacter asiaticus’ associated with citrus Huanglongbing (HLB). ACP has been reported in 11 provinces/regions in China, yet its population diversity remains unclear. In this study, we evaluated ACP population diversity in China using representative whole mitochondrial genome (mitogenome) sequences. Additional mitogenome sequences outside China were also acquired and evaluated.

Results

The sizes of the 27 ACP mitogenome sequences ranged from 14 986 to 15 030 bp. Along with three previously published mitogenome sequences, the 30 sequences formed three major mitochondrial groups (MGs): MG1, present in southwestern China and occurring at elevations above 1000 m; MG2, present in southeastern China and Southeast Asia (Cambodia, Indonesia, Malaysia, and Vietnam) and occurring at elevations below 180 m; and MG3, present in the USA and Pakistan. Single nucleotide polymorphisms in five genes (cox2, atp8, nad3, nad1 and rrnL) contributed mostly in the ACP diversity. Among these genes, rrnL had the most variation.

Conclusion

Mitogenome sequences analyses revealed two major phylogenetic groups of ACP present in China as well as a possible unique group present currently in Pakistan and the USA. The information could have significant implications for current ACP control and HLB management. © 2018 Society of Chemical Industry
A Theoretical Investigation of the Miscibility and Structural Properties of InxAlyGa1−x−yN Alloys
Authors: Mohamad Ranim , Béré Antoine , Hounkpati Viwanou , Gamarra Piero , Chen Jun , Ruterana Pierre
Published: April 2018

In this theoretical investigation of the miscibility in quaternary alloys, we stay in the regular solution model and determine the interaction parameters from the enthalpy of mixing calculated using a modified Stillinger–Weber (SW) potential for III‐nitride ternary alloys. From our calculation, the values of the interaction parameters are 6.605, 10.523, and 0.677 kcal mol−1, respectively, for InGaN, InAlN, and AlGaN at x = 0.5 (where x is the In and Al fraction in InGaN, InAlN, and AlGaN, respectively). These values are in good agreement with those predicted by the improved delta lattice parameter (DLP) model for nitride ternary alloys. To determine the unstable regions characterized by the spinodal decomposition of the quaternary alloy InxAlyGa1−x−yN, we consider the composition ranges of 0.06 ≤ x ≤ 1 and 0 ≤ y ≤ 0.94. Our calculations show that the phase separation temperature increases with the increase of indium concentration. For In concentration lower than 9.4%, the quaternary alloy is miscible independent of the Al and Ga compositions in the usual growth temperature range for metalorganic vapor phase epitaxy.
Rapid and non‐invasive multivariate approach for the quality control of raw milk from mountain areas based on proton transfer reaction mass spectrometry data
Authors: Asaduzzaman Mohammad , Kerschbaumer Martin , Scampicchio Matteo
Published: April 2018

Rationale

A rapid and non‐invasive method for the control of milk by proton transfer reaction mass spectrometry was developed. The approach has the potential to verify the geographic origin and altitude of dairy farms, provided that the cows have been extensively grazed with forage that reflects the botanical composition of the mountain environment.

Methods

Over a 1‐month period, a total of 116 samples were analysed by proton transfer reaction mass spectrometry (PTRMS). A multivariate control chart based on the Hotelling T2 statistic was built with PTRMS data and, for comparison, with the chemical parameters obtained by infrared spectroscopy (FTIR, MilkoScan).

Results

The headspace analysis of the samples led to characteristic volatile profiles. Farms located in different mountain areas were discriminated by the protonated molecules m/z 45 (acetaldehyde), 59 (acetone), 73 (2‐butanone) and 89 (butyric acid, ethyl acetate, pentanol). Milk samples were also discriminated according to the altitude of the farms according to m/z 45, 59, 63 (dimethyl sulfide), 73 (propionic acid, methyl acetate) and 81 (terpenes).

Conclusions

A multivariate control chart based on PTRMS data was used for the quality control of milk. Milk samples from farms located at different mountain areas and altitudes were successfully discriminated.
MnCo2O4 Anchored on Nitrogen‐Doped Carbon Nanomaterials as an Efficient Electrocatalyst for Oxygen Reduction
Authors: Fu Wei , Wang Xiu‐Li , Yang Xin‐Xin , He Xing‐Quan
Published: April 2018

The hybrids composed of N‐doped carbon (N−C) and transition‐metal‐based nanoparticles have attracted tremendous interest due to their outstanding catalytic performance for oxygen reduction reaction (ORR). Herein, we first synthesize a N−C nanomaterial by pyrolyzing the mesoporous‐silica‐protected zeolitic imidazolate framework‐8 (ZIF‐8). The synthesis involves formation of ZIF‐8@SiO2 core‐shell structure, thermal annealing in Ar and acid etching. Then, the MnCo2O4 nanoparticles are supported on the as‐synthesized N−C via a facile solvothermal method. The obtained hybrid of MnCo2O4 and N−C (MnCo2O4/N−C) exhibits better ORR activity than other as‐prepared contrast materials in terms of more positive half‐wave potential and larger diffusion‐limiting current density, close to the commercial Pt/C. Moreover, the MnCo2O4/N−C catalyst also shows better methanol tolerance and better operational stability than the benchmark Pt/C catalyst. The superior performance of MnCo2O4/N−C is attributed to its porous structure and large BET surface area, N‐doping effect, small size MnCo2O4 nanoparticles loaded on the porous N−C and synergistic effects between the doped active species. Therefore, it is expected to replace Pt/C as a promising fuel cell catalyst in alkaline direct methanol fuel cells.
Methylation Mediated Anharmonic Vibrational Signature of Nucleobases: A Case Study of Uracil and Thymine
Authors: Wang Guixiu , Li Fenghai , Zhao Juan , Wu Yifang , Wang Jianping
Published: April 2018

The vibrational spectra of uracil and thymine in the frequency range of 1600 − 1800 cm−1, which mainly contains the C=C and C=O stretching vibration modes, are found to be distinct due to a simple insertion of a methyl group. The nature of these vibrational modes in both molecules was examined through linear infrared spectroscopy and DFT calculations. Anharmonic calculation reveals a generally stronger couplings between pair‐wise C=O modes and also between C=O and C=C modes in uracil than in thymine, agreeing reasonably with previously reported two‐dimensional infrared experimental results. Vibrational transition density cube and vibrational potential energy distributions analyses suggest that methylation causes more localization of the carbonyl stretching modes in thymine, which is the main reason of the observed spectral differences between the two molecules.
Growth and Properties of Defect‐Chalcopyrite CdGa2Se4 Crystals
Authors: Wang Zhenyou , Wu Haixin , Ni Youbao B. , Huang Changbao , Mao Mingsheng , Chen Shijing , Ma Jiaren
Published: April 2018

CdGa2Se4 crystal, with the structure of defect‐chalcopyrite, is a promising optical and photoelectric material. Single crystal with size of Φ11×60 mm3 was grown successfully by vertical Bridgman method. The as‐grown crystal was characterized with X‐ray diffraction (XRD), energy dispersive X‐ray Spectroscopy (EDS), and transmission spectra etc. The results show that the crystalline quality of the crystal is very good, and the atomic ratio is Cd:Ga:Se=1:2.12:4.05, which is close to the ideal stoichiometry. The crystalline quality and the chemical composition of the cracked section near the end of the crystal were also measured and the cracking reason was analyzed. The transparency range of the crystal was revealed for the first time. The transmittance of a 3.6 mm sample is above 65% in the range of 5 to 12 μm, which demonstrate the high optical quality of the crystal. Based on the transmission spectra, the refractive index and the energy bandgap were calculated to be 2.5 and 1.97 eV respectively.
Enhancing High‐Rate Capability by Introducing Phosphonate Functionalized Imidazolium Ionic Liquid into Organic Carbonate Electrolyte
Authors: Zhao Kun , Liang Hongze , Zhou Mingjiong , Zhang Gongjun , Zhao Chuanli , Ge Jiawen , Xia Yonggao , Gao Zhanghua
Published: April 2018

A phosphonate functionalized imidazolium ionic liquid (PFIL) is synthesized and studied as an electrolyte additive for lithium ion batteries. The Li/LiFePO4 cells with addition of PFIL shows superior electrochemical performance, including an increased initial Coulombic efficiency, better capacity retention, and improved rate capability. The electrochemical mechanism of PFIL used in high‐performance batteries is investigated by using fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (NMR). Our experimental result reveals that the phosphonate groups are stronger donors than carbonate groups, thus change the solvation environment of lithium ions by competitive coordination, assisting the transferring of lithium ions. Therefore, an excellent cyclability and superior rate capability with PFIL‐based electrolyte could be explained by enhanced mobility lithium ions via coordination to phosphonate groups on imidazolium cations. This work displays that PFIL‐based electrolyte systems can be considerable potential candidates for the applications in high‐performance Li‐ion batteries.
6‐Arylamino‐2,2′‐bipyridine “Push‐Pull” Fluorophores: Solvent‐Free Synthesis and Photophysical Studies
Authors: Kopchuk Dmitry S. , Krinochkin Alexey P. , Starnovskaya Ekaterina S. , Shtaitz Yaroslav K. , Khasanov Albert F. , Taniya Olga S. , Santra Sougata , Zyryanov Grigory V. , Majee Adinath , Rusinov Vladimir L. , Chupakhin Oleg N.
Published: April 2018

This work describes a solvent‐free approach towards “push‐pull” fluorophores based on 5‐aryl‐2,2′‐bipyridines bearing the residues of various anilines at the α‐position of the edge pyridine cycle. We have also studied the possibility of varying (het)aromatic‐substituents at C5 position of the resulted 2,2′‐bipyridines as well as the substituents in the aniline residues. The structures of products were confirmed based on the1H and13C NMR spectroscopic data, mass spectrometry, elemental analysis and X‐ray diffraction analysis. The photophysical features of the synthesized compounds have been investigated. The fluorescence emission of two key compounds was studied in solvents by varying polarities. It was demonstrated that an increase in the solvent polarity led to an increase in the Stokes shift. The linear dependence of the Stokes shift of the fluorophores on the increasing of the solvent nature was demonstrated by using the Lippert–Mataga plot. The fluorescence quenching response of the fluorophores towards metal cations was also demonstrated.
Synthesis and Photophysical Properties of α‐Pyrone‐fused‐pyrido[3, 2,1‐jk]carbazolone Derivatives : DFT/TD‐DFT Insights
Authors: Ahuja Monika , Biswas Soumen , Sharma Pratibha , Samanta Sampak
Published: April 2018

The present paper discloses an interesting microwave‐assisted solvent‐free protocol for the synthesis of thermally stable, highly fluorescent pyrano[2′, 3′:4,5]pyrido[3, 2,1‐jk]carbazole‐5,8‐diones in good to high yields with good quantum yields (Ø ≥ 0.70) through a [3+3] annulation reaction of aryl‐substituted Morita‐Baylis‐Hillman acetates with a 4‐hydroxy‐6H‐pyrido[3, 2,1‐jk]carbazol‐6‐one in the presence of Hünig's base. The solvatochromic properties of synthesized compounds have been determined which showed blue shifts in absorption and emission spectra with increasing the polarity of solvents. Similarly, the higher quantum yields were also observed in case of non‐polar solvents as compared to polar ones. Interestingly, the experimental results of photophysical properties were in good agreement with theoretical data obtained using B3LYP/6‐311G++(d,p) level of theory. Furthermore, the synthesized chromophoric scaffolds exhibited good thermal stability (342‐387 °C) and average fluorescence lifetime in the range of 2.011‐2.139 ns for 408 nm, 2.268‐2.277 ns for 428 nm.
Hydrogenation of Nickel Octaethylporphyrin over Dispersed MoS2 Catalysts Formed In Situ
Authors: Liu He , Wang Jian , Wang Zongxian , Fan Shiguang , Chen Kun
Published: April 2018

Hydrogenation of nickel octaethylporphyrin (Ni‐OEP) over dispersed MoS2 catalysts was studied in a batch autoclave at relatively low temperatures ranging from 553 K to 593 K. In spite of the transformation of catalytic species, invariant rate constants are acceptable to analyze the kinetics in the given temperature range. It turns out that the first hydrogenation of Ni‐OEP is the rate limiting step when the dispersed catalysts are present. With the combined analysis of XRD and XPS patterns, Ni species deposited on the surface of the catalysts were determined. As much as 66.7% of nickel exists in the mixed “NiMoS” phase, and a small amount of sulfided phase of nickel is implied. The influence of metal deposits on the catalytic activity of catalysts for hydrogenation was evaluated using anthracene as the model compounds. The conversion of anthracene over MoS2 shows to be promoted with Ni‐OEP added. It is suggested that Ni‐OEP could be hydrogenated and involved with the formation of active catalytic species. As a result, Ni‐OEP could cooperate with the dispersed MoS2 catalyst for catalyzing the anthracene hydrogenation.
Tumor Microenvironment Responsive Oxygen‐Self‐Generating Nanoplatform for Dual‐Imaging Guided Photodynamic and Photothermal Therapy
Authors: Yin Zhihui , Chen Dapeng , Zou Jianhua , Shao Jinjun , Tang Hao , Xu Hong , Si Weili , Dong Xiaochen
Published: April 2018

Developing a smart nanoplatform for cancer diagnosis and treatment under the hypoxic and acidic tumor microenvironment (TME) remains a great challenge. Herein, a TME responsive Ce6‐MnO2/CNTs (CMCs) nanoplatform with oxygen‐self‐generation property and enhanced permeability and retention effect (EPR) has been successfully prepared for synergistic photothermal/photodynamic therapy. Carbon nanotubes (CNTs) were uniformly coated with cross‐linked MnO2 flakes, then the obtained MnO2/CNTs (MCs) were incubated with Chlorin e6 (Ce6) to fabricate CMCs. In the TME, MnO2 in CMCs (targeted accumulation in tumor site) could react with endogenous H2O2 and H+ to supply oxygen in situ for Ce6 to produce cytotoxic singlet oxygen (1O2), which significantly enhances the photodynamic therapy (PDT) efficiency. Moreover, CNTs could also be utilized as a photothermal agent for both photothermal imaging and therapy (PTT) to further improve the therapeutic efficacy. In addition, the photosensitizer Ce6 could also be used for in vitro and vivo fluorescence imaging. The results demonstrate that the smart tumor microenvironment responsive nanoplatform Ce6‐MnO2/CNTs with EPR effect and oxygen‐self‐generation property hold great potential in photothermal/fluorescence imaging guided synergistic PDT/PTT for cancer treatment in clinic.
Cobalt‐Copper Catalyzed C(sp2) – N Cross Coupling of Amides or Nitrogenated Heterocycles with Styrenyl or Aryl Halides
Authors: Ghosh Tubai , Maity Pintu , Ranu Brindaban C.
Published: April 2018

An efficient C(sp2) – N cross coupling of cyclic and acyclic amides with styrenyl/aryl/heteroaryl halides catalyzed by cobalt acetylacetonate in combination with copper(I) iodide, has been achieved. A library of diversely substituted cyclic and acyclic enamides have been obtained in high yields by this procedure. The reaction is stereoselective producing (E)–enamides from trans‐styrenyl halides and (Z)‐ products from cis‐halides. This procedure has been successfully employed for the coupling of other N‐heterocycles such as pyrazole, imidazole and triazole with aryl/styrenyl/heteroaryl halides to produce the corresponding N‐coupled products. A probable mechanism has been suggested.
Predicted Gas‐Phase and Liquid‐Phase Acidities of Carborane Carboxylic and Dicarboxylic Acids
Authors: Oliva‐Enrich Josep M. , Humbel Stephane , Santaballa J. Arturo , Alkorta Ibon , Notario Rafael , Dávalos Juan Z. , Canle‐L. Moisés , Bernhardt Eduard , Holub Josef , Hnyk Drahomír
Published: April 2018

By means of MP2 and DFT computations we predict gas‐phase acidities and liquid‐phase (MeCN) acidities of (di)carboxylic acids derived from icosahedral ortho, meta, and para‐carboranes. For comparative purpose, we include the benzoic and phthalic acids. Substitution of benzene by a carborane cage – cage effect – strikingly increases the gas‐phase acidity (lower GA) for the (di)carboxylic acids, being the ortho isomers always the most acidic, following the order ortho ≫ meta > para. The computed GA of the dicarboxylic acid derived from ortho‐carborane is far lower than sulphuric acid, due to an enhanced stabilization of the carboxylate through an intramolecular OHO bridge connection, also taking place in phthalic acid. The change of GA relative to ortho, meta and para positions of the carboxylic groups ‐ isomer effect ‐ is larger for carboranes. As regards to liquid‐phase (MeCN), the computations show that carborane (di)carboxylic acids also show a larger acidity (lower pKa) as compared to the phthalic acids and that the dicarboxylic ortho‐carborane is also a superacid in the liquid phase (MeCN), due to the OHO bridge connection in the carboxylate, as in the gas phase. Additional computations show how much of this isomeric effect is to be attributed to the electronic delocalization.
Structure‐Catalytic Activity in a Series of Push‐Pull Dicyanopyrazine/Dicyanoimidazole Photoredox Catalysts
Authors: Hloušková Zuzana , Tydlitát Jiří , Kong Manman , Pytela Oldřich , Mikysek Tomáš , Klikar Milan , Almonasy Numan , Dvořák Miroslav , Jiang Zhiyong , Růžička Aleš , Bureš Filip
Published: April 2018

A series of dicyanopyrazine and dicyanoimidazole derived push‐pull molecules have been prepared and further investigated as photoredox catalysts. The fundamental properties of the catalysts were studied by DSC, X‐ray analysis, absorption/emission spectra, and electrochemistry and were completed with the DFT results. The catalytic activity has been evaluated in visible light induced α‐functionalization of amines (cross‐dehydrogenative coupling and annulation reaction of tetrahydroisoquinolines). Thorough structure‐property‐catalytic activity relationships were elucidated. The developed series of tailored organic photoredox catalysts allows synthetic chemists to perform desired reactions under sustainable and mild conditions employing solely visible light as a source of energy.
Novel Br⋅⋅⋅π(Chelate) Interaction in a 1D Coordination Polymer Revealing Aromaticity
Authors: Dutta Basudeb , Pratik Saied Md , Jana Srikanta , Sinha Chittaranjan , Datta Ayan , Mir Mohammad Hedayetullah
Published: April 2018

A one‐dimensional coordination polymer (1D CP) [Cu(nip)(4‐brpy)2] (1) containing 16‐member metal‐ligand chelate ring exhibits unprecedented Br⋅⋅⋅π(chelate) interaction. The nucleus‐independent chemical shifts (NICS) calculation reveals that the chelate ring has aromaticity and strong interaction energy (‐24.8 kcal/mol) which plays important role in molecular self‐assembly in the crystal structure.
Stabilized Pony‐Sized‐CuFe2O4/Carbon Nitride Porous Composites with Boosting Fenton‐like Oxidation Activity
Authors: Lu Kangchao , Yang Fu , Lin Wei , Zhou Shijian , Xi Tao , Song Changjian , Kong Yan
Published: April 2018

In this study, pony‐sized Copper ferrite (CuFe2O4) nanoparticles were directly obtained and synchronously stabilized on nanoporous carbon nitride (MCN) named as CuFe2O4‐MCN, which emerges interestingly as a magnetically‐recycling heterogeneous Fenton‐like catalyst. The Fourier Transform Infrared, X‐ray diffraction, N2 desorption, X‐ray photoelectron spectroscopy and transmission electron microscopy were seriatim used to characterize these synthesized functional catalysts. These present results demonstrated that CuFe2O4‐MCN afford appreciable physical textural characteristics including well‐defined porous structure, advisable surface area and pore volume. The interaction between CuFe2O4 and MCN and its induced improved dispersion of CuFe2O4 NPs on MCN could be confirmed through XPS, FT‐IR, and TEM evidences. Impressively, the resulted CuFe2O4‐MCN composites exhibited a three times’ catalytic activity (kobs, 0.076 min−1) than that (kobs, 0.026 min−1) of mechanical mixture CuFe2O4‐MCN(M) in 4‐chlorophenol(CP) degradation. CuFe2O4‐MCN porous composites was further evaluated in catalysis according to various controlled parameters, including catalyst loading, H2O2 concentration, catalyst dosage and pH of 4‐CP degradation. At last, the catalytic stability of CuFe2O4‐MCN composites was investigated via magnetic recycling and reusage in next catalytic test. After three successive experimental runs, the porous structure and catalytic activity of CuFe2O4‐MCN catalysts remained constant.