bluuebunny/crossref_metadata_2025 huggingface dataset:
Biochemical analysis of ascites fluid as an aid to etiological diagnosis: a series of 100 cases of nonimmune fetal ascites
Authors: Dreux Sophie , Salomon Laurent J. , Rosenblatt Jonathan , Favre Romain , Houfflin‐Debarge Véronique , Broussin Bernard , Guimiot Fabien , Fenaux Honorine , Delezoide Anne‐Lise , Muller Françoise
Published: October 2014

Objective

The aim of this study is to analyze the contribution of biochemistry and cytology of fetal ascites fluid to the etiological diagnosis of ascites after ultrasonographic scan, maternal blood sampling, and fetal karyotyping.

Method

This is a retrospective study of 100 consecutive cases of nonimmune fetal ascites in which ascites fluid was sampled. All women underwent referral ultrasound scan and fetal karyotyping. All cases of fetal ascites were studied by biochemistry (total protein, β2‐microglobulin, IgM, gamma‐glutamyl transpeptidase, aspartate aminotransferase, aminopeptidase M, and intestinal isoform of alkaline phosphatase) and cytology (lymphocyte count and vacuolated cells).

Results

The etiology of ascites was diagnosed at ultrasound scan in only 50% of cases. We observed significantly (P < 0.001) low levels of total protein in ascites of urinary origin, high levels of digestive enzymes in ascites of digestive origin, and high β2‐microglobulin in infectious ascites. Vacuolated cells were observed in all ten storage metabolic diseases.

Conclusion

Sampling of fetal ascites fluid for biochemical and cytological examination provides important additional information. We propose a two‐step management: (1) detailed ultrasound scan examination, maternal blood analysis, and fetal karyotyping and (2) biochemical and cytological analyses. On the basis of such an approach, 63% and 96% of etiologies would have been identified in our series after the first and second steps, respectively. © 2014 John Wiley & Sons, Ltd.
Presence and impact of allelic variations of two alternative s‐kdr mutations, M918T and M918L, in the voltage‐gated sodium channel of the green peach aphid Myzus persicae
Authors: Panini Michela , Anaclerio Matteo , Puggioni Vincenzo , Stagnati Lorenzo , Nauen Ralf , Mazzoni Emanuele
Published: October 2014

BACKGROUND

Pyrethroids have been widely employed in order to control several agricultural pests, including Myzus persicae. Target‐site resistance is the main mechanism that confers insensitivity to this class of compounds, and the most common amino acid substitutions are kdr (L1014F) and s‐kdr (M918T), but recently another mutation in the s‐kdr locus (M918L) has been described in French and Korean populations of M. persicae.

RESULTS

Molecular analysis of several Italian populations of M. persicae by pyrosequencing revealed the presence of the new s‐kdr mutation (M918L) in different forms. It was found in two different nucleotide polymorphisms (a/t or a/c substitution), in heterozygous or homozygous status, and also in combination with the classic kdr and s‐kdr. Bioassays on populations carrying the M918L mutation show that it strongly affects pyrethroid efficacy, particularly of type II pyrethroids such as lambda‐cyhalothrin, while it has no effect against DDT.

CONCLUSION

This work provides more information about the new s‐kdr M918L mutation in M. persicae, describing a more complicated situation arising from the possible combination with the classic L1014F and M918T. Our data open new questions concerning the origin of these new genotypes with different combinations of target‐site mutations, and also their possible influence on control strategies. © 2014 Society of Chemical Industry
Strain isolation: A simple mechanism for understanding and detecting structures of zero Poisson's ratio
Authors: Wang Ningling , Liu Wangyu , Tang Aimin , Huang Jiele , Lin Zhenqiong , Lei Shuwen
Published: October 2014

There exist several honeycomb networks exhibiting zero Poisson's ratio (ZPR). Applications of these networks can be found in different fields. The ZPR properties of these structures have been mechanically modeled and tested. However, the underlying mechanism driving the ZPR behavior has not been paid much attention. The present work focuses on the deformation mechanism of the ZPR networks. Through the discussion and comparison of the deformation process of the ZPR, auxetic and common honeycomb networks, the strain‐isolation mechanism is proposed to explain the ZPR behavior. Then, according to this mechanism, the reversed semi‐re‐entrant (RSRE) honeycomb is created. With experimental measurements and finite‐element analysis (FEA), the ZPR properties of the RSRE can be proven. The strain‐isolation mechanism can not only explain the ZPR behavior but also be used in the design of new ZPR honeycomb networks. 3D ZPR structures are also derived from the 2D honeycomb networks. Their Poisson's ratios in 3D space are also discussed based on FEA results.

The model of the 3D RSRE structure showing ZPR behaviors in three orthogonal planes.
Stepped‐wedge cluster randomised controlled trials: a generic framework including parallel and multiple‐level designs
Authors: Hemming Karla , Lilford Richard , Girling Alan J.
Published: October 2014

Stepped‐wedge cluster randomised trials (SW‐CRTs) are being used with increasing frequency in health service evaluation. Conventionally, these studies are cross‐sectional in design with equally spaced steps, with an equal number of clusters randomised at each step and data collected at each and every step. Here we introduce several variations on this design and consider implications for power.

One modification we consider is the incomplete cross‐sectional SW‐CRT, where the number of clusters varies at each step or where at some steps, for example, implementation or transition periods, data are not collected. We show that the parallel CRT with staggered but balanced randomisation can be considered a special case of the incomplete SW‐CRT. As too can the parallel CRT with baseline measures. And we extend these designs to allow for multiple layers of clustering, for example, wards within a hospital. Building on results for complete designs, power and detectable difference are derived using a Wald test and obtaining the variance–covariance matrix of the treatment effect assuming a generalised linear mixed model. These variations are illustrated by several real examples.

We recommend that whilst the impact of transition periods on power is likely to be small, where they are a feature of the design they should be incorporated. We also show examples in which the power of a SW‐CRT increases as the intra‐cluster correlation (ICC) increases and demonstrate that the impact of the ICC is likely to be smaller in a SW‐CRT compared with a parallel CRT, especially where there are multiple levels of clustering. Finally, through this unified framework, the efficiency of the SW‐CRT and the parallel CRT can be compared. © 2014 The Authors. Statistics in Medicine Published by John Wiley & Sons Ltd.
Self‐repair of thermal cracks in concrete sandwich panels
Authors: Van Tittelboom Kim , Gruyaert Elke , De Backer Pieter , Moerman Wim , De Belie Nele
Published: October 2014

Although the use of insulated concrete sandwich panels results in more energy‐efficient buildings, the presence of this insulation layer can induce thermal cracks. As cracks form a preferential path for aggressive agents to enter and degrade the concrete matrix, and as they are not wanted in this application from an aesthetical point of view, they need to be treated. The aim of this study was to seal the cracks in concrete sandwich panels invisibly in an autonomous way. Therefore, the efficiency of various encapsulated healing agents was compared by inducing thermal cracks in concrete sandwich panels, thus causing capsule breakage and the release of the agents into the cracks. It was shown that encapsulation of both polyurethane and a water‐repellent agent can result in a reduction in the water uptake by cracks. However, only when a water‐repellent agent was released cracks were healed in an almost invisible way. This study has shown that the self‐healing approach involving encapsulated polymer‐based healing agents can also be applied to concrete sandwich panels, although more research will be needed to meet the specific healing requirements of this application.
Preoperative Chemoradiation Therapy Decreases the Number of Lymph Nodes Resected During Esophagectomy
Authors: Issaka Adamu , Ermerak Nezih Onur , Bilgi Zeynep , Kara Volkan Hasan , Celikel Cigdem Ataizi , Batirel Hasan Fevzi
Published: October 2014

Background

This study aimed to analyze the effect of preoperative chemoradiation on the adequacy of lymph node dissection.

Methods

Patients with esophageal cancer treated with esophagectomy by the same surgeon between 2004 and 2011 were reviewed. Specimens were examined by the same pathologist. Patients were grouped into two depending on the type of treatment received.

Results

Forty‐seven patients with curative esophagectomy were included in the study. Twenty patients had preoperative chemoradiation followed by surgery and 27 had surgery alone. Open and hybrid esophagectomy approaches were used. The average number of lymph nodes dissected was 16 ± 10 (1–39). There was a significant decrease in the number of lymph nodes examined in patients with preoperative chemoradiotherapy in comparison to surgery alone (p = 0.001). Median length of stay was 12 days. R0 resection rate was 96 %. The median survival was 36.3 months, with a 42 % 5‐year survival. Seven patients (25 %) had complete pathologic response following chemoradiation. No significant difference was recorded in terms of disease recurrence (p = 0.3). While morbidity was higher in the preoperative therapy group with 30 day mortality of 10 %, type of surgical approach does not seem to influence the number of lymph nodes dissected (p = 0.7).

Conclusions

Preoperative chemoradiation decreases the number of harvested lymph nodes following esophagectomy regardless of the surgical technique used. The optimum number of lymph nodes currently recommended to be dissected for accurate nodal staging and survival needs revision in this group of patients.
The Effects of Wubeizi Ointment on the Proliferation of Keloid-Derived Fibroblasts
Authors: Ding Ji-cun , Tang Zhi-ming , Zhai Xiao-xiang , Chen Xiang-hui , Li Jing-guo , Zhang Cui-xia
Published: October 2014

To evaluate the effectiveness of the Wubeizi (WBZ) ointment on keloid-derived fibroblasts. The primary cells of the keloid-derived fibroblasts were cultured and the effectiveness of the WBZ ointment at different concentrations was examined by MTT colorimetric methods on keloid-derived fibroblasts. The WBZ ointment showed inhibitory effects on proliferating the keloid-derived fibroblasts (P < 0.01)in a time- and dose-dependent manner. The proportion of cells in S stage was significantly higher in each of the WBZ ointment group than in the control group (P<0.01), and the proportion of G2 + M stage cells was significantly lower than that of control group, which was statistically significant (P < 0.01).The inhibitory effects of the S and G2 + M stage increased with higher drug concentrations (P < 0.05). Conclusion: The WBZ ointment can inhibit the proliferation of the keloid-derived fibroblasts in a time- and dose- dependent manner.
Wall-separation and vortex-breakdown zones in a solid-body rotation flow in a rotating finite-length straight circular pipe
Authors: Rusak Zvi , Wang Shixiao
Published: October 2014

The incompressible, inviscid and axisymmetric dynamics of perturbations on a solid-body rotation flow with a uniform axial velocity in a rotating, finite-length, straight, circular pipe are studied via global analysis techniques and numerical simulations. The investigation establishes the coexistence of both axisymmetric wall-separation and vortex-breakdown zones above a critical swirl level, ${\it\omega}_{1}$. We first describe the bifurcation diagram of steady-state solutions of the flow problem as a function of the swirl ratio ${\it\omega}$. We prove that the base columnar flow is a unique steady-state solution when ${\it\omega}$ is below ${\it\omega}_{1}$. This state is asymptotically stable and a global attractor of the flow dynamics. However, when ${\it\omega}>{\it\omega}_{1}$, we reveal, in addition to the base columnar flow, the coexistence of states that describe swirling flows around either centreline stagnant breakdown zones or wall quasi-stagnant zones, where both the axial and radial velocities vanish. We demonstrate that when ${\it\omega}>{\it\omega}_{1}$, the base columnar flow is a min–max point of an energy functional that governs the problem, while the swirling flows around the quasi-stagnant and stagnant zones are global and local minimizer states and become attractors of the flow dynamics. We also find additional min–max states that are transient attractors of the flow dynamics. Numerical simulations describe the evolution of perturbations on above-critical columnar states to either the breakdown or the wall-separation states. The growth of perturbations in both cases is composed of a linear stage of the evolution, with growth rates accurately predicted by the analysis of Wang & Rusak (Phys. Fluids, vol. 8, 1996a, pp. 1007–1016), followed by a stage of saturation to either one of the separation zone states. The wall-separation states have the same chance of appearing as that of vortex-breakdown states and there is no hysteresis loop between them. This is strikingly different from the dynamics of vortices with medium or narrow vortical core size in a pipe.
Northern dialect evidence for the chronology of the Great Vowel Shift
Authors: Prichard Hilary
Published: October 2014

This paper demonstrates how the tools of dialect geography may fruitfully lend a new perspective to historical data in order to address the lingering questions left by previous analyses. A geographic examination ofSurvey of English Dialectsdata provides evidence in favor of a push-chain analysis of the Great Vowel Shift, in which the Middle English high-mid long vowels raised before the high long vowels were diphthongized. It is also demonstrated that the so-called “irregular” dialect outcomes, which have previously been cited as evidence for a lack of unity of the Great Vowel Shift, are no longer problematic when viewed in the light of a theory of dialect contact, and can in fact refine our understanding of the chronology and geographic extent of the shift itself.
Promoting healthy dietary behaviour through personalised nutrition: technology push or technology pull?
Authors: Stewart-Knox Barbara , Rankin Audrey , Kuznesof Sharron , Poínhos Rui , Vaz de Almeida Maria Daniel , Fischer Arnout , Frewer Lynn J.
Published: October 2014

The notion of educating the public through generic healthy eating messages has pervaded dietary health promotion efforts over the years and continues to do so through various media, despite little evidence for any enduring impact upon eating behaviour. There is growing evidence, however, that tailored interventions such as those that could be delivered online can be effective in bringing about healthy dietary behaviour change. The present paper brings together evidence from qualitative and quantitative studies that have considered the public perspective of genomics, nutrigenomics and personalised nutrition, including those conducted as part of the EU-funded Food4Me project. Such studies have consistently indicated that although the public hold positive views about nutrigenomics and personalised nutrition, they have reservations about the service providers’ ability to ensure the secure handling of health data. Technological innovation has driven the concept of personalised nutrition forward and now a further technological leap is required to ensure the privacy of online service delivery systems and to protect data gathered in the process of designing personalised nutrition therapies.
Integrated cluster- and case-based surveillance for detecting stage III zoonotic pathogens: an example of Nipah virus surveillance in Bangladesh
Authors: NASER A. M. , HOSSAIN M. J. , SAZZAD H. M. S. , HOMAIRA N. , GURLEY E. S. , PODDER G. , AFROJ S. , BANU S. , ROLLIN P. E. , DASZAK P. , AHMED B.-N. , RAHMAN M. , LUBY S. P.
Published: October 2014

This paper explores the utility of cluster- and case-based surveillance established in government hospitals in Bangladesh to detect Nipah virus, a stage III zoonotic pathogen. Physicians listed meningo-encephalitis cases in the 10 surveillance hospitals and identified a cluster when ⩾2 cases who lived within 30 min walking distance of one another developed symptoms within 3 weeks of each other. Physicians collected blood samples from the clustered cases. As part of case-based surveillance, blood was collected from all listed meningo-encephalitis cases in three hospitals during the Nipah season (January–March). An investigation team visited clustered cases’ communities to collect epidemiological information and blood from the living cases. We tested serum using Nipah-specific IgM ELISA. Up to September 2011, in 5887 listed cases, we identified 62 clusters comprising 176 encephalitis cases. We collected blood from 127 of these cases. In 10 clusters, we identified a total of 62 Nipah cases: 18 laboratory-confirmed and 34 probable. We identified person-to-person transmission of Nipah virus in four clusters. From case-based surveillance, we identified 23 (4%) Nipah cases. Faced with thousands of encephalitis cases, integrated cluster surveillance allows targeted deployment of investigative resources to detect outbreaks by stage III zoonotic pathogens in resource-limited settings.
Finding “pax plantation” at Camp Gordon, Georgia: Historian Ulrich Bonnell Phillips and World War I
Authors: Smith John David
Published: October 2014

This article examines the World War I service of the University of Michigan historian Ulrich Bonnell Phillips (1877–1934). Phillips worked first with black recruits as a volunteer officer for the Young Men's Christian Association at Camp Gordon, Georgia, and later as a U.S. Army Military Intelligence officer in Washington, DC. In these years, Phillips ranked as America's foremost authority on the antebellum South generally and of African American slavery in particular. In 1918 he published his landmarkAmerican Negro Slavery. While on leave from Ann Arbor, Phillips taught English and French, planned educational and recreational programs, and supervised the management and construction of buildings at Camp Gordon's segregated facilities. Phillips's daily interactions with black troops in the cantonment reaffirmed—at least as he saw it—his conclusions that North American slavery had been a relatively benign institution, his belief in the virtues of plantation paternalism and in the management of subject peoples by educated whites, and his attitude that contemporary race relations were generally harmonious. Phillips's observations of African American recruits validated his conviction that blacks benefited most from white-run, regimented organizations and strengthened his belief in economic assimilation and social segregation. His military intelligence work confirmed Phillips's overall commitment to conservative change, whether in foreign or race relations.
Close Relationship and Chronic Illness
Authors: Salewski Christel , Vollmann Manja
Published: October 2014

The aims of this study were (1) to explore the degree of concordance/discordance between the illness perceptions of patients with a chronic illness and those of their partners, and (2) to examine the relationship between the concordance/discordance of couples’ illness perceptions and social support exchange processes. In a cross-sectional study, 119 chronic patients and their partners completed questionnaires assessing their illness perceptions (IPQ-R) as well as the social support received by the patients and that provided by the partners (BSSS). The degree of concordance between the illness perceptions of patients and partners was assessed and related to received and provided social support. The concordance between patients’ and partners’ illness perceptions regarding the patient’s chronic illness was quite high. In general, in couples with negative-concordant illness perceptions, more social support was received and provided than in couples with positive-concordant illness perceptions and in couples with discordant illness perceptions. Most of the differences between groups were found for informational social support. Findings indicate that the concordance of illness perceptions between patients and their partners is related to social support exchange processes. This demonstrates the importance of the involvement of patients’ partners in the process of diagnosis, treatment, and rehabilitation.
Adaptation to Illness in Couples Dealing With a Cardiovascular Disease
Authors: Karademas Evangelos C. , Tsaousis Ioannis
Published: October 2014

The aim of this study was to examine the dyadic effects of three patient and spouse personality traits (i. e., neuroticism, extraversion, and conscientiousness) on couples’ adaptation to illness. Two important illness cognitions were used as indicators of adaptation to illness–namely, illness-related acceptance and helplessness. Seventy-five patients with a chronic cardiovascular disease and their spouses participated in the study. The dyadic effects of personality traits, as well as the interaction effects between patient and spouse traits were examined with the actor–partner interdependence model (APIM). Several actor effects (i. e., the effects of a person’s own characteristics on their own outcomes) were noted. Also, certain partner effects (i. e., the effects of the characteristics of the one member of the couple on the other member’s outcomes) were found. After controlling for actor effects, patients’ helplessness was related to their spouses’ extraversion, spouses’ illness acceptance was related to patients’ conscientiousness, and spouses’ helplessness was related to patients’ neuroticism. In addition, patients’ conscientiousness was found to moderate the effects of spouses’ conscientiousness on their own acceptance. These findings seem to challenge the traditional perspective according to which personality refers to intrapersonal processes, and call for a theoretical refocus on the interpersonal/social role of personality traits as far as adaptation to illness is concerned.
Gene expression analysis of E. coli strains provides insights into the role of gene regulation in diversification
Authors: Vital Marius , Chai Benli , Østman Bjørn , Cole James , Konstantinidis Konstantinos T , Tiedje James M
Published: October 2014

Escherichia coli spans a genetic continuum from enteric strains to several phylogenetically distinct, atypical lineages that are rare in humans, but more common in extra-intestinal environments. To investigate the link between gene regulation, phylogeny and diversification in this species, we analyzed global gene expression profiles of four strains representing distinct evolutionary lineages, including a well-studied laboratory strain, a typical commensal (enteric) strain and two environmental strains. RNA-Seq was employed to compare the whole transcriptomes of strains grown under batch, chemostat and starvation conditions. Highly differentially expressed genes showed a significantly lower nucleotide sequence identity compared with other genes, indicating that gene regulation and coding sequence conservation are directly connected. Overall, distances between the strains based on gene expression profiles were largely dependent on the culture condition and did not reflect phylogenetic relatedness. Expression differences of commonly shared genes (all four strains) and E. coli core genes were consistently smaller between strains characterized by more similar primary habitats. For instance, environmental strains exhibited increased expression of stress defense genes under carbon-limited growth and entered a more pronounced survival-like phenotype during starvation compared with other strains, which stayed more alert for substrate scavenging and catabolism during no-growth conditions. Since those environmental strains show similar genetic distance to each other and to the other two strains, these findings cannot be simply attributed to genetic relatedness but suggest physiological adaptations. Our study provides new insights into ecologically relevant gene-expression and underscores the role of (differential) gene regulation for the diversification of the model bacterial species.
Identification of charge separated states in thymine single strands
Authors: Pilles Bert M. , Bucher Dominik B. , Liu Lizhe , Gilch Peter , Zinth Wolfgang , Schreier Wolfgang J.
Published: October 2014

Direct identification of charge separated states between thymine bases on the 100 ps time scale using time resolved infrared spectroscopy.
Aptamer-based biosensors for the rapid visual detection of flu viruses
Authors: Le T. T. , Adamiak B. , Benton D. J. , Johnson C. J. , Sharma S. , Fenton R. , McCauley J. W. , Iqbal M. , Cass A. E. G.
Published: October 2014

RNA aptamers showing affinity and specificity for different strains of human influenza virus were assembled onto gold nanoparticles that subsequently formed a gold nanoshell (AuNS) around the viral envelope.
Towards high-level theoretical studies of large biodiesel molecules: an ONIOM [QCISD(T)/CBS:DFT] study of hydrogen abstraction reactions of CnH2n+1COOCmH2m+1 + H
Authors: Zhang Lidong , Zhang Peng
Published: October 2014

Recent interest in biodiesel combustion urges the need for the theoretical chemical kinetics of large alkyl ester molecules.
A green approach to offset the perturbation action of 1-butyl-3-methylimidazolium iodide on α-chymotrypsin
Authors: Reddy P. Madhusudhana , Umapathi R. , Venkatesu P.
Published: October 2014

The presence of [Bmim][Br] counteracts the strong denaturation action of [Bmim][I].
A theoretical study on photophysical properties of triphenylamine-cored molecules with naphthalimide arms and different π-conjugated bridges as organic solar cell materials
Authors: Jin R. F. , Chang Y. F.
Published: October 2014

Theoretical investigations show that star-shaped molecules are expected to be promising candidates for charge transfer and donor materials for OSCs.
Liquid/solid phase transfer activation of Grubbs-type alkene metathesis catalysts; application of silver salts of sulfonated polystyrene
Authors: Xi Zhenxing , Bazzi Hassan S. , Gladysz John A.
Published: October 2014

An analog of Grubbs' second generation catalyst with a tetralkylammonium chloride containing phosphine exhibits faster rates in the presence of polystyrene-SO3Ag.
Tunable optical properties of hybrid inorganic–organic [(TiO2)m(Ti–O–C6H4–O–)k]n superlattice thin films
Authors: Niemelä Janne-Petteri , Karppinen Maarit
Published: October 2014

The ALD/MLD technique can be used to fabricate superlattice structures with single-molecular organic layers between thicker TiO2 layers. The organic layers enable systematic control of the optical properties of TiO2 thin films, a fact that could be of substantial interest for photocatalysis and solar cell applications.
The origin of the antiferromagnetic behaviour of the charge-transfer compound (HMTTF)[Ni(mnt)2]
Authors: Vela Sergi , Fumanal Maria , Deumal Mercè
Published: October 2014

Herein we disclose the origin of the magnetic behaviour of the remarkable (HMTTF)[Ni(mnt)2] charge-transfer compound.
The synthesis, spectroscopic characterization and anticancer activity of new mono and binuclear phosphanegold(i) dithiocarbamate complexes
Authors: Altaf Muhammad , Monim-ul-Mehboob M. , Isab Anvarhusein A. , Dhuna Vikram , Bhatia Gaurav , Dhuna Kshitija , Altuwaijri Saleh
Published: October 2014

Four new gold(i) complexes were synthesized and characterized. The structure of [t-Bu3PAuS2CN(C7H7)2] was determined by X-ray diffraction.
Pd(ii)-catalyzed C–H arylation of aryl and benzyl Weinreb amides
Authors: Wang Yan , Zhou Kai , Lan Quan , Wang Xi-Sheng
Published: October 2014

The first example of palladium-catalyzed ortho-C–H arylation of aryl and benzyl Weinreb amides was developed, in which HOTf was used as a key promoter.
A well-defined alternating copolymer based on a salicylaldimine Schiff base for highly sensitive zinc(ii) detection and pH sensing in aqueous solution
Authors: Wang Shangfeng , Wu Bin , Liu Feng , Gao Yun , Zhang Weian
Published: October 2014

We report a new strategy to fabricate well-defined alternating Schiff base copolymers of poly(VBCDEG-alt-SaAEMI)s which display two distinguishable color fluorescence “OFF–ON” responses to zinc ions and pH in aqueous solution.
A mononuclear copper electrocatalyst for both water reduction and oxidation
Authors: Fu Ling-Zhi , Fang Ting , Zhou Ling-Ling , Zhan Shu-Zhong
Published: October 2014

The oxidation and reduction of water is a key challenge in the production of chemical fuels from electricity.
A study using quantum chemical theory methods on the intrinsic fluorescence emission and the possible emission mechanisms of PAMAM
Authors: Ji Yan , Qian Ying
Published: October 2014

Structural units imidic acid (HO–CN) and tertiary ammonium in PAMAM dendrimers were proven to give fluorescence emission by TDDFT methods.
The effect of epoxy–silicone copolymer content on the thermal and mechanical properties of cured epoxy resin modified with siloxane
Authors: Chen Yang , Zhou Cheng , Chang Jin , Zou Huawei , Liang Mei
Published: October 2014

Siloxane modified epoxy resin with good toughness and high thermal residual weight has been successfully prepared and has potential applications in anti-corrosion coatings and structure bonding materials.
Crystallization induced layer-to-layer transitions in symmetric PEO-b-PLLA block copolymer with synchrotron simultaneous SAXS/WAXS investigations
Authors: Xue Feifei , Chen Xuesi , An Lijia , Funari Sergio S. , Jiang Shichun
Published: October 2014

Detailed synchrotron simultaneous SAXS/WAXS investigation on crystallization induced layer-to-layer transitions of PEO-b-PLLA.
Reinforcing efficiency and compatibilizing effect of sol–gel derived in situ silica for natural rubber/chloroprene rubber blends
Authors: Kapgate Bharat P. , Das Chayan
Published: October 2014

The strong CR/in situsilica interaction causes filler accumulation at the interphase and enhances the compatibility and reinforcement in the NR/CR blend.
XRD and XPS studies of room temperature spontaneous interfacial reaction of CeO2thin films on Si and Si3N4substrates
Authors: Bera Parthasarathi , Anandan Chinnasamy
Published: October 2014

X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) investigations of interfacial reactions between Ce and Si have been carried out on as-deposited and 15 month aged CeO2/Si and CeO2/Si3N4thin films.
A pyrene thiazole conjugate as a ratiometric chemosensor with high selectivity and sensitivity for tin (Sn4+) and its application in imaging live cells
Authors: Mahapatra Ajit Kumar , Mondal Sanchita , Maiti Kalipada , Manna Saikat Kumar , Maji Rajkishor , Mandal Debasish , Mandal Sukhendu , Goswami Shyamaprosad , Quah Ching Kheng , Fun Hoong-Kun
Published: October 2014

A new pyrene thiazole-conjugate amine based fluoroionophore, PTC was developed for ratiometric detection of Sn4+ ion in organo-aqueous medium.
Cysteine-based fluorescence “turn-on” sensors for Cu2+ and Ag+
Authors: Haridas V. , Praveen Kumar P. P. , Suresh Cherumuttathu H.
Published: October 2014

Amino acid cysteine was transformed to fluorescent turn-on sensors for Cu+2 and Ag+. The metal ion binding was studied in detail by spectroscopic, microscopic, calorimetric and computational methods.
Wavenumber–intensity joint SERS encoding using silver nanoparticles for tumor cell targeting
Authors: Zhu Dan , Wang Zhuyuan , Zong Shenfei , Chen Hui , Chen Peng , Cui Yiping
Published: October 2014

A new optical encoding approach, the wavenumber–intensity joint surface enhanced Raman scattering (SERS) spectral encoding method, was demonstrated by using silver nanoparticles with a core–shell structure.
Mechanical bending properties of sodium titanate (Na2Ti3O7) nanowires
Authors: Bo Arixin , Zhan Haifei , Bell John , Zhu Huaiyong , Gu Yuantong
Published: October 2014

We report on the mechanical properties of sodium titanate nanowires (Na2Ti3O7 NW) through a combination of bending experiments and theoretical analysis.
Hedgehog-like polycrystalline Si as anode material for high performance Li-ion battery
Authors: Zhang Chunqian , Li Chuanbo , Du Feihu , Wang Kaixue , Xue Chunlai , Cheng Buwen , Wang Qiming
Published: October 2014

A hedgehog-like Si nanomaterial has been prepared by metal assisted chemical etching method with polycrystalline Si powder as raw material and used as anode for lithium-ion batteries.
Studying the active-site loop movement of the São Paolo metallo-β-lactamase-1
Authors: Brem Jürgen , Struwe Weston B. , Rydzik Anna M. , Tarhonskaya Hanna , Pfeffer Inga , Flashman Emily , van Berkel Sander S. , Spencer James , Claridge Timothy D. W. , McDonough Michael A. , Benesch Justin L. P. , Schofield Christopher J.
Published: October 2014

A unique structural and biophysical characterization using crystallographic, native ion-mobility mass spectrometry and 19F NMR identifies movement of a loop as being important in SPM-1 catalysis.
Correction: Pattern-based sensing of aminoglycosides with fluorescent amphiphiles
Authors: Köstereli Ziya , Scopelliti Rosario , Severin Kay
Published: October 2014

Correction for ‘Pattern-based sensing of aminoglycosides with fluorescent amphiphiles’ by Ziya Köstereli et al., Chem. Sci., 2014, 5, 2456–2460.
Formation of internal p–n junctions in Ta3N5photoanodes for water splitting
Authors: Wang Yi-Chieh , Chang Chih-Yung , Yeh Te-Fu , Lee Yuh-Lang , Teng Hsisheng
Published: October 2014

Internal electrical fields created in Co-doped Ta3N5photoanodes facilitate hole injection into the solution phase for O2evolution.
Temperature-dependent hysteresis effects in perovskite-based solar cells
Authors: Ono Luis K. , Raga Sonia R. , Wang Shenghao , Kato Yuichi , Qi Yabing
Published: October 2014

Time- and temperature-dependent photocurrent transient analysis suggests that hysteresis effects are associated with multiple charging–discharging processes in perovskite solar cells.
Addressing the light-soaking issue in inverted organic solar cells using chemical bath deposited fluorinated TiOx electron transport layer
Authors: Lim Fang Jeng , Set Ying Ting , Krishnamoorthy Ananthanarayanan , Ouyang Jianyong , Luther Joachim , Ho Ghim Wei
Published: October 2014

Fluorinated TiOx, prepared by chemical bath deposition, is used as an electron transport layer for the first time in P3HT:PCBM inverted organic solar cells to address the light-soaking issue. A significant reduction in light-soaking time was achieved while maintaining device efficiency.
Bisphosphonate–polyaspartamide conjugates as bone targeted drug delivery systems
Authors: Paolino D. , Licciardi M. , Celia C. , Giammona G. , Fresta M. , Cavallaro G.
Published: October 2014

Poly-hydroxy-aspartamide was used as a backbone to synthesize bisphosphonate derivatives thus achieving macromolecular carriers to be potentially used as targeting agents for bone drug delivery.
Robust algorithm to estimate fault synchrophasor from fault‐transient synchrophasor in phasor data concentrator
Authors: Das Sarasij , Sidhu Tarlochan
Published: October 2014

A fault‐transient synchrophasor is computed over a window of pre‐fault and fault samples. A fault synchrophasor is computed over a window of fault samples only. Fault‐transient synchrophasors are discarded and are generally not used in the synchrophasor applications. Recently, an algorithm has been proposed to compute fault synchrophasor from fault‐transient synchrophasor in phasor data concentrator (PDC). The accuracy of the existing algorithm deteriorates due to fault‐induced transients and inaccurate fault starting time. A robust algorithm has been proposed to compute fault synchrophasor from fault‐transient synchrophasor in PDC. The proposed algorithm does not use fault starting time in the calculations. It also performs better than the existing algorithm when fault‐induced transients are present in the signal. The proposed algorithm is simple, non‐iterative and performs satisfactorily in various investigated scenarios. The advantage of the proposed algorithm has been demonstrated in the context of fault location application.
Superfluid high REynolds von Kármán experiment
Authors: Rousset B. , Bonnay P. , Diribarne P. , Girard A. , Poncet J. M. , Herbert E. , Salort J. , Baudet C. , Castaing B. , Chevillard L. , Daviaud F. , Dubrulle B. , Gagne Y. , Gibert M. , Hébral B. , Lehner Th. , Roche P.-E. , Saint-Michel B. , Bon Mardion M.
Published: October 2014

The Superfluid High REynolds von Kármán experiment facility exploits the capacities of a high cooling power refrigerator (400 W at 1.8 K) for a large dimension von Kármán flow (inner diameter 0.78 m), which can work with gaseous or subcooled liquid (He-I or He-II) from room temperature down to 1.6 K. The flow is produced between two counter-rotating or co-rotating disks. The large size of the experiment allows exploration of ultra high Reynolds numbers based on Taylor microscale and rms velocity [S. B. Pope, Turbulent Flows (Cambridge University Press, 2000)] (Rλ > 10000) or resolution of the dissipative scale for lower Re. This article presents the design and first performance of this apparatus. Measurements carried out in the first runs of the facility address the global flow behavior: calorimetric measurement of the dissipation, torque and velocity measurements on the two turbines. Moreover first local measurements (micro-Pitot, hot wire,…) have been installed and are presented.
All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution
Authors: Andoh Y. , Yoshii N. , Yamada A. , Fujimoto K. , Kojima H. , Mizutani K. , Nakagawa A. , Nomoto A. , Okazaki S.
Published: October 2014

Small viruses that belong, for example, to the Picornaviridae, such as poliovirus and foot-and-mouth disease virus, consist simply of capsid proteins and a single-stranded RNA (ssRNA) genome. The capsids are quite stable in solution to protect the genome from the environment. Here, based on long-time and large-scale 6.5 × 106 all-atom molecular dynamics calculations for the Mahoney strain of poliovirus, we show microscopic properties of the viral capsids at a molecular level. First, we found equilibrium rapid exchange of water molecules across the capsid. The exchange rate is so high that all water molecules inside the capsid (about 200 000) can leave the capsid and be replaced by water molecules from the outside in about 25 μs. This explains the capsid's tolerance to high pressures and deactivation by exsiccation. In contrast, the capsid did not exchange ions, at least within the present simulation time of 200 ns. This implies that the capsid can function, in principle, as a semipermeable membrane. We also found that, similar to the xylem of trees, the pressure of the solution inside the capsid without the genome was negative. This is caused by coulombic interaction of the solution inside the capsid with the capsid excess charges. The negative pressure may be compensated by positive osmotic pressure by the solution-soluble ssRNA and the counter ions introduced into it.
Theory of triplet optical absorption in oligoacenes: From naphthalene to heptacene
Authors: Chakraborty Himanshu , Shukla Alok
Published: October 2014

In this paper, we present a detailed theory of the triplet states of oligoacenes containing up to seven rings, i.e., starting from naphthalene all the way up to heptacene. In particular, we present results on the optical absorption from the first triplet excited state \documentclass[12pt]{minimal}\begin{document}$1^{3}B_{2u}^{+}$\end{document}13B2u+ of these oligomers, computed using the Pariser-Parr-Pople model Hamiltonian, and a correlated electron approach employing the configuration-interaction methodology at various levels. Excitation energies of various triplets states obtained by our calculations are in good agreement with the experimental results, where available. The computed triplet spectra of oligoacenes exhibits rich structure dominated by two absorption peaks of high intensities, which are well separated in energy, and are caused by photons polarized along the conjugation direction. This prediction of ours can be tested in future experiments performed on oriented samples of oligoacenes.
Theory of exciton transfer and diffusion in conjugated polymers
Authors: Barford William , Tozer Oliver Robert
Published: October 2014

We describe a theory of Förster-type exciton transfer between conjugated polymers. The theory is built on three assumptions. First, we assume that the low-lying excited states of conjugated polymers are Frenkel excitons coupled to local normal modes, and described by the Frenkel-Holstein model. Second, we assume that the relevant parameter regime is ℏω < J, i.e., the adiabatic regime, and thus the Born-Oppenheimer factorization of the electronic and nuclear degrees of freedom is generally applicable. Finally, we assume that the Condon approximation is valid, i.e., the exciton-polaron wavefunction is essentially independent of the normal modes. The resulting expression for the exciton transfer rate has a familiar form, being a function of the exciton transfer integral and the effective Franck-Condon factors. The effective Franck-Condon factors are functions of the effective Huang-Rhys parameters, which are inversely proportional to the chromophore size. The Born-Oppenheimer expressions were checked against DMRG calculations, and are found to be within 10% of the exact value for a tiny fraction of the computational cost. This theory of exciton transfer is then applied to model exciton migration in conformationally disordered poly(p-phenylene vinylene). Key to this modeling is the assumption that the donor and acceptor chromophores are defined by local exciton ground states (LEGSs). Since LEGSs are readily determined by the exciton center-of-mass wavefunction, this theory provides a quantitative link between polymer conformation and exciton migration. Our Monte Carlo simulations indicate that the exciton diffusion length depends weakly on the conformation of the polymer, with the diffusion length increasing slightly as the chromophores became straighter and longer. This is largely a geometrical effect: longer and straighter chromophores extend over larger distances. The calculated diffusion lengths of ∼10 nm are in good agreement with experiment. The spectral properties of the migrating excitons are also investigated. The emission intensity ratio of the 0-0 and 0-1 vibronic peaks is related to the effective Huang-Rhys parameter of the emitting state, which in turn is related to the chromophore size. The intensity ratios calculated from the effective Huang-Rhys parameters are in agreement with experimental spectra, and the time-resolved trend for the intensity ratio to decrease with time was also reproduced as the excitation migrates to shorter, lower energy chromophores as a function of time. In addition, the energy of the exciton state shows a logarithmic decrease with time, in agreement with experimental observations.
The effect of the partner atom on the spectra of interatomic Coulombic decay triggered by resonant Auger processes
Authors: Miteva T. , Chiang Y.-C. , Kolorenč P. , Kuleff A. I. , Cederbaum L. S. , Gokhberg K.
Published: October 2014

The resonant-Auger – interatomic Coulombic decay (ICD) cascade was recently suggested as an efficient means of controlling the course of the ICD process. Recent theoretical and experimental works show that control over the energies of the emitted ICD electrons can be achieved either by varying the photon energy to produce different initial core excitations or by changing the neighboring species. This work presents a theoretical investigation on the role of the rare-gas neighbor and clarifies how the latter influences the ICD process. For this purpose, we compare fully ab initio computed ICD-electron and kinetic energy release spectra following the 2p3/2 → 4s, 2p1/2 → 4s and 2p3/2 → 3d of Ar in ArKr and Ar2. We demonstrate that the presence of the chemically “softer” partner atom results in an increase in the energies of the emitted ICD electrons, and also in the appearance of additional ICD-active states. The latter leads to a threefold increase in the ICD yield for the case of the 2p3/2, 1/2 → 4s parent core excitations.
Investigating the momentum balance of a plasma pinch: An air-side stereoscopic imaging system for locating probes
Authors: Sears Jason , Intrator T. P. , Feng Y. , Swan H. O. , Klarenbeek J. , Gao K.
Published: October 2014

The momentum balance of a plasma pinch in the Reconnection Scaling Experiment (RSX) is examined in three dimensions using several repositionable, insertable probes. A new camera-based system described here triangulates the locations of the probe tips so that their measurements are spatially registered. The optical system locates probes to within ±1.5 mm of their absolute 3D position in the vessel and to within ±0.7 mm relative to other probes, on the order of the electron inertial length (1−2 mm).
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
Authors: Al-Hamdani Yasmine S. , Alfè Dario , von Lilienfeld O. Anatole , Michaelides Angelos
Published: October 2014

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B3N3H6) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.