bluuebunny/crossref_metadata_2025 huggingface dataset:
Capillary isoelectric focusing after sample enrichment with immunoaffinity chromatography in a single capillary
Authors: Shimura Kiyohito , Nagai Toshihiko
Published: December 2016

For accurate micro-scale quantification of a specific protein in biological fluids, immunoaffinity chromatography (IAC) and isoelectric focusing (IEF) were combined in a single fused-silica capillary. The inner wall of the capillary was coated with an anti-E-tag antibody at the inlet side to form an IAC column, and polydimethylacrylamide, a neutral polymer, at the outlet side to form the capillary for IEF. After loading a sample, the whole capillary was filled with a carrier ampholyte solution. An anode solution, an acid, was then introduced to fill only the IAC column segment. Focusing was started with a pressure that balances with the electroosmotic flow produced in the acidified IAC column. Fluorescence-labeled recombinant Fab with an E-tag spiked at 16 pM to 10 nM in 50% serum was separated and detected with high precision. The coupling principle allows rapid and high-resolution IEF analysis of a protein in a biological sample without any loss of the immunoaffinity captured protein.
Comparison of impulsivity in non-problem, at-risk and problem gamblers
Authors: Yan Wan-Sen , Zhang Ran-Ran , Lan Yan , Li Yong-Hui , Sui Nan
Published: December 2016

As a non-substance addiction, gambling disorder represents the model for studying the neurobiology of addiction without toxic consequences of chronic drug use. From a neuropsychological perspective, impulsivity is deemed as a potential construct responsible in the onset and development of drug addiction. The objective of this study was to investigate the associations between impulsivity and gambling status in young adults with varying severity of gambling. A sample of 1120 college students, equally divided into non-problem, at-risk and problem gamblers, were administered multiple measures of impulsivity including the UPPSP Impulsive Behaviors Scale (UPPSP), the Barratt Impulsiveness Scale-11 (BIS-11), and the Delay-discounting Test (DDT). Compared with non-problem gamblers, both at-risk gamblers and problem gamblers displayed elevated scores on Negative Urgency, Positive Urgency, Motor Impulsiveness, and Attentional Impulsiveness. Problem gamblers showed higher scores than at-risk gamblers on Positive Urgency. Logistic regression models revealed that only Negative Urgency positively predicted both at-risk gambling and problem gambling compared to non-problem gambling. These results suggest that dimensions of impulsivity may be differentially linked to gambling behavior in young adults, with Negative Urgency putatively identified as an important impulsivity-related marker for the development of gambling disorder, which may provide a better understanding of the pathogenesis.
Integrating Information in Biological Ontologies and Molecular Networks to Infer Novel Terms
Authors: Li Le , Yip Kevin Y.
Published: December 2016

Currently most terms and term-term relationships in Gene Ontology (GO) are defined manually, which creates cost, consistency and completeness issues. Recent studies have demonstrated the feasibility of inferring GO automatically from biological networks, which represents an important complementary approach to GO construction. These methods (NeXO and CliXO) are unsupervised, which means 1) they cannot use the information contained in existing GO, 2) the way they integrate biological networks may not optimize the accuracy, and 3) they are not customized to infer the three different sub-ontologies of GO. Here we present a semi-supervised method called Unicorn that extends these previous methods to tackle the three problems. Unicorn uses a sub-tree of an existing GO sub-ontology as training part to learn parameters in integrating multiple networks. Cross-validation results show that Unicorn reliably inferred the left-out parts of each specific GO sub-ontology. In addition, by training Unicorn with an old version of GO together with biological networks, it successfully re-discovered some terms and term-term relationships present only in a new version of GO. Unicorn also successfully inferred some novel terms that were not contained in GO but have biological meanings well-supported by the literature.Availability: Source code of Unicorn is available at http://yiplab.cse.cuhk.edu.hk/unicorn/.
Microcystin-Leucine Arginine Causes Cytotoxic Effects in Sertoli Cells Resulting in Reproductive Dysfunction in Male Mice
Authors: Chen Yabing , Zhou Yuan , Wang Jing , Wang Lihui , Xiang Zou , Li Dongmei , Han Xiaodong
Published: December 2016

Microcystin-leucine arginine (MC-LR) is a potent toxin for Sertoli cells. However, the specific molecular mechanisms of MC-induced cytotoxicity still remain unclear. In this study, we performed a comprehensive analyses of changes of miRNAs and mRNAs in Sertoli cells treated with MC-LR. Through computational approaches, we showed the pivotal roles of differentially expressed miRNAs that were associated with cell metabolism, cellular growth and proliferation, cell-to-cell signaling and interaction and cellular movement. Ingenuity Pathway Analyses (IPA) revealed some differentially expressed miRNAs and mRNAs that may cause reproductive system diseases. Target gene analyses suggested that destruction in tight junctions (TJ) and adherens junctions (AJ) in testes may be mediated by miRNAs. Consistent with a significant enrichment of chemokine signaling pathways, we observed numerous macrophages in the testes of mice following treatment with MC-LR, which may cause testicular inflammation. Moreover, miR-98-5p and miR-758 were predicted to bind the 3′-UTR region of the mitogen-activated protein kinase 11 (MAPK11, p38 β isoform) gene which stimulates tumor necrosis factor-α (TNF-α) expression in Sertoli cells. TNF-α could interact with the tumor necrosis factor receptor 1 (TNFR1) on germ cells leading to induction of germ cell apoptosis. Collectively, our integrated miRNA/mRNA analyses provided a molecular paradigm, which was experimentally validated, for understanding MC-LR-induced cytotoxicity.
Aptamer-PEG-modified Fe3O4@Mn as a novel T1- and T2- dual-model MRI contrast agent targeting hypoxia-induced cancer stem cells
Authors: Zhu Haitao , Zhang Lirong , Liu Yanfang , Zhou Yuepeng , Wang Kang , Xie Xiaodong , Song Lian , Wang Dongqing , Han Chunlei , Chen Qiuyun
Published: December 2016

Hypoxia-induced cancer stem cells have been known to be involved in tumour metastasis, resistance to chemo/radio therapy and tumour recurrence. Magnetic Resonance Imaging is a widely used imaging tool for cancers in clinics and research. To develop T1-positive and T2-negative dual mode MRI agents for more comprehensive and accurate diagnostic information under hypoxic conditions, a hypoxia-inducible factor-1α based aptamer and Mn(II)-modified nanoparticles D-Fe3O4@PMn were synthesized and characterized. In vitro and in vivo studies show that D-Fe3O4@PMn NPs are biocompatible and less cytotoxic and can produce significant contrast enhancement in T1- and T2-weighted MR imaging. Furthermore, the D-Fe3O4@PMn NPs enable targeted dual-contrast T1- and T2-weighted MR imaging of cancer cells expressing high levels of HIF-1α and cancer stem cell-related proteins under hypoxic condition. In conclusion, NPs with HIF-1α and Mn(II) are promising diagnostic agents for dual-mode T1 and T2 imaging by targeting cancer stem cells as they are non-toxic and biocompatible.
Prognostic value of circulating regulatory T cell subsets in untreated non-small cell lung cancer patients
Authors: Kotsakis Athanasios , Koinis Filippos , Katsarou Afroditi , Gioulbasani Marianthi , Aggouraki Despoina , Kentepozidis Nikolaos , Georgoulias Vassilis , Vetsika Eleni-Kyriaki
Published: December 2016

The role of the different circulating regulatory T-cells (Treg) subsets, as well as their correlation with clinical outcome of non-small cell lung cancer (NSCLC) patients is poorly understood. Peripheral blood from 156 stage III/IV chemotherapy-naive NSCLC patients and 31 healthy donors (HD) was analyzed with flow cytometry for the presence and functionality of CD4+ Treg subsets (naive, effector and terminal effector). Their frequencies were correlated with the clinical outcome. All CD4+ Treg subsets exhibited highly suppressive activity by TGF-β and IL-10 production. The percentages of naive Treg were found elevated in NSCLC patients compared to HD and were associated with poor clinical outcome, whereas the percentage of terminal effector Treg was lower compared to HD and higher levels were correlated with improved clinical response. At baseline, normal levels of naive and effector Treg were associated with longer overall survival (OS) compared to high levels, while the high frequency of the terminal effector Treg was correlated with longer Progression-Free Survival and OS. It is demonstrated, for first time, that particular CD4+ Treg subtypes are elevated in NSCLC patients and their levels are associated to the clinical outcome. The blocking of their migration to the tumor site may be an effective therapeutic strategy.
The Unravelling of the Genetic Architecture of Plasminogen Deficiency and its Relation to Thrombotic Disease
Authors: Martin-Fernandez Laura , Marco Pascual , Corrales Irene , Pérez Raquel , Ramírez Lorena , López Sonia , Vidal Francisco , Soria José Manuel
Published: December 2016

Although plasminogen is a key protein in fibrinolysis and several mutations in the plasminogen gene (PLG) have been identified that result in plasminogen deficiency, there are conflicting reports to associate it with the risk of thrombosis. Our aim was to unravel the genetic architecture of PLG in families with plasminogen deficiency and its relationship with spontaneous thrombotic events in these families. A total of 13 individuals from 4 families were recruited. Their genetic risk profile of thromboembolism was characterized using the Thrombo inCode kit. Only one family presented genetic risk of thromboembolism (homozygous carrier of F12 rs1801020 and F13A1 rs5985). The whole PLG was tested using Next Generation Sequencing (NGS) and 5 putative pathogenic mutations were found (after in silico predictions) and associated with plasminogen deficiency. Although we can not find genetic risk factors of thrombosis in 3 of 4 families, even the mutations associated with plasminogen deficiency do not cosegregated with thrombosis, we can not exclude plasminogen deficiency as a susceptibility risk factor for thrombosis, since thrombosis is a multifactorial and complex disease where unknown genetic risk factors, in addition to plasminogen deficiency, within these families may explain the thrombotic tendency.
Nonlinear plasmonic dispersion and coupling analysis in the symmetric graphene sheets waveguide
Authors: Jiang Xiangqian , Yuan Haiming , Sun Xiudong
Published: December 2016

We study the nonlinear dispersion and coupling properties of the graphene-bounded dielectric slab waveguide at near-THz/THz frequency range, and then reveal the mechanism of symmetry breaking in nonlinear graphene waveguide. We analyze the influence of field intensity and chemical potential on dispersion relation, and find that the nonlinearity of graphene affects strongly the dispersion relation. As the chemical potential decreases, the dispersion properties change significantly. Antisymmetric and asymmetric branches disappear and only symmetric one remains. A nonlinear coupled mode theory is established to describe the dispersion relations and its variation, which agrees with the numerical results well. Using the nonlinear couple model we reveal the reason of occurrence of asymmetric mode in the nonlinear waveguide.
An injectable collagen/poly(γ-glutamic acid) hydrogel as a scaffold of stem cells and α-lipoic acid for enhanced protection against renal dysfunction
Authors: Cho Sun-Hee , Noh Jung-Ran , Cho Mi Young , Go Min-Jeong , Kim Yong-Hoon , Kang Eun Sung , Kim Yong Ho , Lee Chul-Ho , Lim Yong Taik
Published: December 2016

We have developed a collagen/γ-PGA hydrogel as an injectable scaffold for use in MSC-based therapy against renal dysfunction.
Intermolecular structure and hydrogen-bonding in liquid 1,2-propylene carbonate and 1,2-glycerol carbonate determined by neutron scattering
Authors: Delavoux Yoan M. , Gilmore Mark , Atkins Martin P. , Swadźba-Kwaśny Małgorzata , Holbrey John D.
Published: December 2016

Propylene carbonate CO⋯H–C hydrogen-bonding motifs are disrupted in glycerol carbonate by the presence of the hydroxyl group.
Controllable reduced black titania with enhanced photoelectrochemical water splitting performance
Authors: Xu Jijian , Tian Zhangliu , Yin Guoheng , Lin Tianquan , Huang Fuqiang
Published: December 2016

Black titania prepared by metal-reduction methods is systematically studied and the controllable reduced black titania shows a five times higher H2 production rate in photoelectrochemical water splitting.
New metal chalcogenides found in MnN−1(Gd2−xInx)SN+2(N = 3, 4, 5): syntheses, structures, and magnetic properties
Authors: Liang I. C. , Weng C. Y. , Huang C. , Chang C. K. , Sheu H. S. , Lin J. G. , Hsu K. F.
Published: December 2016

The MnS unit is modulated in a lillianite homologous series MnN−1(Gd2−xInx)SN+2to produce a highTNmagnetic semiconductor.
Dinuclear oxidative addition reactions using an isostructural series of Ni2, Co2, and Fe2 complexes
Authors: Behlen Michael J. , Zhou You-Yun , Steiman Talia J. , Pal Sudipta , Hartline Douglas R. , Zeller Matthias , Uyeda Christopher
Published: December 2016

Dinuclear oxidative additions at metal–metal bonds are facilitated by redox-active supporting ligands.
New phosphorescent platinum(ii) complexes with tetradentate C*N^N*C ligands: liquid crystallinity and polarized emission
Authors: Zhang Shilin , Luo Kaijun , Geng Hao , Ni Hailiang , Wang Haifeng , Li Quan
Published: December 2016

Novel tetradentate cyclometalated platinum(ii) complexes bearing two peripheral alkoxy chains can self-assemble into thermotropic smectic liquid crystalline complexes and show a polarized emission.
Correction: A highly flexible inorganic framework with amphiphilic amine assemblies as templates
Authors: Huang Hui-Lin , Lin Hsin-Yau , Chen Pei-Shan , Lee Jey-Jau , Kung Jennifer , Wang Sue-Lein
Published: December 2016

Correction for ‘A highly flexible inorganic framework with amphiphilic amine assemblies as templates’ by Hui-Lin Huang et al., Dalton Trans., 2017, DOI: 10.1039/c6dt04165e.
The role of alternative testing strategies in environmental risk assessment of engineered nanomaterials
Authors: Hjorth Rune , Holden Patricia A. , Hansen Steffen Foss , Colman Benjamin P. , Grieger Khara , Hendren Christine Ogilvie
Published: December 2016

Within toxicology there is a pressure to find new test systems to replace, reduce and refine animal testing. In nanoecotoxicology this raises a number of questions.
Ionization characteristics of glycosides by direct analysis in real time quadrupole-time of flight mass spectrometry
Authors: Yang Hongmei , Gao Ge , Wang Yihan , Liu Jinrong , Li Zongjun , Su Rui , Wang Bing , Lian Wenhui , Guo Xinhua , Liu Shuying
Published: December 2016

Glycosides were ionized via various different reactions including (de)protonation, molecular ion formation, ISD fragmentation, and the formation of adducts.
Direct synthesis of γ-pyrones by electrophilic condensation of β-ketoesters
Authors: Rodrigues Catarina A. B. , Misale Antonio , Schiel Florian , Maulide Nuno
Published: December 2016

Condensation of β-ketoesters into γ-pyrones mediated by triflic anhydride is presented. Mechanistic studies were performed to rationalize this transformation.
One-pot synthesis of benzazoles and quinazolinones via iron pentacarbonyl mediated carbonylation of aryl iodides under microwave irradiation
Authors: Lin Wun-Huei , Wu Wen-Chun , Selvaraju Manikandan , Sun Chung-Ming
Published: December 2016

A direct and unconventional method for the synthesis of benzazoles and quinazolinones is discovered by using iron pentacarbonyl as a reducing agent and a solid carbon monoxide source under microwave irradiation.
Spacer improvement for efficient and fully printable mesoscopic perovskite solar cells
Authors: Liu Tongfa , Rong Yaoguang , Xiong Yuli , Mei Anyi , Hu Yue , Sheng Yusong , Jiang Pei , Hou Xiaomeng , Duan Miao , Guan Yanjun , Hong Li , Han Hongwei
Published: December 2016

Highly dispersible TiO2@ZrO2 nanoparticles are synthesized to prepare an ultra-flat and crack-free spacer film, leading to an enhanced insulating ability compared to a conventional spacer.
Battery-like supercapacitors from diamond networks and water-soluble redox electrolytes
Authors: Yu Siyu , Yang Nianjun , Zhuang Hao , Mandal Soumen , Williams Oliver A. , Yang Bing , Huang Nan , Jiang Xin
Published: December 2016

Battery-like supercapacitors fabricated with a 3D diamond network and water-soluble redox electrolytes exhibit large capacitances and high energy and power densities.
A facile drop-casting approach to nanostructured copper oxide-painted conductive woven textile as binder-free electrode for improved energy storage performance in redox-additive electrolyte
Authors: Cha Sung Min , Nagaraju Goli , Chandra Sekhar S. , Yu Jae Su
Published: December 2016

Hierarchical copper oxide nanostructures with caterpillar-like morphologies were facilely integrated onto a highly flexible conductive woven textile substrate by a drop-casting approach.
Correction: An ingenious Ni/Ce co-doped titanate based perovskite as a coking-tolerant anode material for direct hydrocarbon solid oxide fuel cells
Authors: Sun Yi-Fei , Zhou Xin-Wen , Zeng Yimin , Amirkhiz Babak Shalchi , Wang Meng-Ni , Zhang Li-Zhong , Hua Bin , Li Jian , Li Jian-Hui , Luo Jing-Li
Published: December 2016

Correction for ‘An ingenious Ni/Ce co-doped titanate based perovskite as a coking-tolerant anode material for direct hydrocarbon solid oxide fuel cells’ by Yi-Fei Sun et al., J. Mater. Chem. A, 2015, 3, 22830–22838.
Biohybrid methacrylated gelatin/polyacrylamide hydrogels for cartilage repair
Authors: Han Lu , Xu Jielong , Lu Xiong , Gan Donglin , Wang Zhixiong , Wang Kefeng , Zhang Hongping , Yuan Huipin , Weng Jie
Published: December 2016

We prepared a biohybrid hydrogel based on acrylamide and GelMA, having good mechanical properties, thermal stability, and bioactivity for cartilage regeneration.
Magnetite nanocluster and paclitaxel-loaded charge-switchable nanohybrids for MR imaging and chemotherapy
Authors: Wu Lingjie , Wu Ming , Lin Xinyi , Zhang Xiaolong , Liu Xiaolong , Liu Jingfeng
Published: December 2016

A charge-switchable nanohybrid system that triggered by the low pH value of tumor microenvironment has been created for enhancing MR imaging sensitivity and chemotherapy efficiency.
Measurement and modelling of dark current decay transients in perovskite solar cells
Authors: O'Kane Simon E. J. , Richardson Giles , Pockett Adam , Niemann Ralf G. , Cave James M. , Sakai Nobuya , Eperon Giles E. , Snaith Henry J. , Foster Jamie M. , Cameron Petra J. , Walker Alison B.
Published: December 2016

The current decay in response to a sudden change of applied bias up to 1 V has been measured on a methylammonium lead triiodide perovskite solar cell, for temperatures between 258 and 308 K.
An emerging epidemic: cancer and heart failure
Authors: Thavendiranathan Paaladinesh , Nolan Mark T.
Published: December 2016

Heart disease and cancer are the two leading causes of mortality globally. Cardiovascular complications of cancer therapy significantly contribute to the global burden of cardiovascular disease. Heart failure (HF) in particular is a relatively common and life-threatening complication. The increased risk is driven by the shared risk factors for cancer and HF, the direct impact of cancer therapy on the heart, an existing care gap in the cardiac care of patients with cancer and the increasing population of adult cancer survivors. The clear relationship between cancer treatment initiation and the potential for myocardial injury makes this population attractive for prevention strategies, targeted cardiovascular monitoring and treatment. However, there is currently no consensus on the optimal strategy for managing this at-risk population. Uniform treatment using cardioprotective medications may reduce the incidence of HF, but would impose frequently unnecessary and burdensome side effects. Ideally we could use validated risk-prediction models to target HF-preventive strategies, but currently no such models exist. In the present review, we focus on evidence and rationales for contemporary clinical decision-making in this novel field and discuss issues, including the burden of HF in patients with cancer, the reasons for the elevated risk and potential prevention strategies.
Adipose tissue development and the molecular regulation of lipid metabolism
Authors: Raajendiran Arthe , Tsiloulis Thomas , Watt Matthew J.
Published: December 2016

The production of new adipocytes is required to maintain adipose tissue mass and involves the proliferation and differentiation of adipocyte precursor cells (APCs). In this review, we outline new developments in understanding the phenotype of APCs and provide evidence suggesting that APCs differ between distinct adipose tissue depots and are affected by obesity. Post-mitotic mature adipocytes regulate systemic lipid homeostasis by storing and releasing free fatty acids, and also modulate energy balance via the secretion of adipokines. The review highlights recent advances in understanding the cellular and molecular mechanisms regulating adipocyte metabolism, with a particular focus on lipolysis regulation and the involvement of microribonucleic acids (miRNAs).
Exploring emerging topics
Authors: Kleanthous Colin
Published: December 2016

Life science research is becoming increasingly interdisciplinary in nature, and therefore there is a need for a journal that will support researchers, covering the latest thinking and newest concepts. Emerging Topics in Life Sciences is a new journal that fulfils this need, covering rapidly-moving areas of life science research, and providing a link between the established record and the latest research. Here, Colin Kleanthous, the Editor-in-Chief, provides an introduction to the journal, its aims and scope, and highlights the first featured topics.
Soft-Tissue Chondroma in the Preauricular Region: An Unusual Presentation
Authors: Bocchialini Gabriele , Castellani Andrea , Bozzola Anna , Rossi Alessandro
Published: December 2016

Chondroma is a benign cartilaginous tumor composed of mature hyaline cartilage and represents only 2.38% of all osteocartilaginous tumors; cases that arise in the preauricular region are rarely found in the literature. This article presents an 80-year-old man with preauricular swelling on the right side and pain with no limitation of joint motion. This patient was evaluated by preoperative clinical manifestation, fine needle aspiration, ultrasound, and magnetic resonance imaging (MRI) scans. The MRI shows a solid lobulated lesion between the masseter muscle and the parotid gland whereas fine-needle aspiration did not provide a diagnosis. Based on these images and the patient's indications and symptoms, a surgical intervention was performed. It is possible to identify three different types of chondromas in the parotid region based on their location. Among the cases of chondroma in the literature, only six originating in the soft tissue of the parotid region have been reported, including this one.
The Sequelae of Metallosis Resulting in Skin Pigmentation and Tattooing: A Case Presentation and Literature Review
Authors: Thomas Stephen , Gouk Conor , Jayasakeera Narlaka , Freeman Michael
Published: December 2016

With advancing technologies in orthopedics and increasing demands of the population for orthopedic interventions, younger patients are now receiving joint replacements. One of the potential risks of joint replacement is metallosis, or the local and systemic release of metal ions. Metallosis is caused by the release of metallic debris, secondary to hardware failure. The phenomenon is most commonly associated with failed metal-on-metal hip prostheses and is characterized locally by heavy staining of surrounding soft tissue, metallic synovitis, joint effusion, and gradual loosening of the prosthesis. Additionally, metallic debris can also lead to periarticular superficial skin manifestations. The release of metal ions has further been known to lead to systemic upsets including neurologic deficit (declining vision, hearing, or cognition; headaches), cardiac failure, and hypothyroidism. As the number of patients seeking major orthopedic interventions grows, the incidence of metallosis-related skin tattooing will also increase. The structural components of a failed joint replacement can be revised (improving patients' pain and functioning). However, any skin tattooing secondary to metallosis presents the treating dermatologist with clinical challenge, due to lack of research regarding treatment of this condition. Our aim is to review the published literature on metallosis, including the pathophysiology. After assessing publications on the treatment of traumatic and cosmetic tattooing, we hope to stimulate further research regarding treatment. This article should also serve to remind orthopedic surgeons that with increasing patient concern regarding cosmesis, a multispecialty approach including referral to a dermatologist is valuable.
Definitive Ideal-Gas Thermochemical Functions of the H216O Molecule
Authors: Furtenbacher Tibor , Szidarovszky Tamás , Hrubý Jan , Kyuberis Aleksandra A. , Zobov Nikolai F. , Polyansky Oleg L. , Tennyson Jonathan , Császár Attila G.
Published: December 2016

A much improved temperature-dependent ideal-gas internal partition function, Qint(T), of the H216O molecule is reported for temperatures between 0 and 6000 K. Determination of Qint(T) is principally based on the direct summation technique involving all accurate experimental energy levels known for H216O (almost 20 000 rovibrational energies including an almost complete list up to a relative energy of 7500 cm−1), augmented with a less accurate but complete list of first-principles computed rovibrational energy levels up to the first dissociation limit, about 41 000 cm−1 (the latter list includes close to one million bound rovibrational energy levels up to J = 69, where J is the rotational quantum number). Partition functions are developed for ortho- and para-H216O as well as for their equilibrium mixture. Unbound rovibrational states of H216O above the first dissociation limit are considered using an approximate model treatment. The effect of the excited electronic states on the thermochemical functions is neglected, as their contribution to the thermochemical functions is negligible even at the highest temperatures considered. Based on the high-accuracy Qint(T) and its first two moments, definitive results, in 1 K increments, are obtained for the following thermochemical functions: Gibbs energy, enthalpy, entropy, and isobaric heat capacity. Reliable uncertainties (approximately two standard deviations) are estimated as a function of temperature for each quantity determined. These uncertainties emphasize that the present results are the most accurate ideal-gas thermochemical functions ever produced for H216O. It is recommended that the new value determined for the standard molar enthalpy increment at 298.15 K, 9.904 04 ± 0.000 01 kJ mol−1, should replace the old CODATA datum, 9.905 ± 0.005 kJ mol−1.
On-chip wavelength multiplexed detection of cancer DNA biomarkers in blood
Authors: Cai H. , Stott M. A. , Ozcelik D. , Parks J. W. , Hawkins A. R. , Schmidt H.
Published: December 2016

We have developed an optofluidic analysis system that processes biomolecular samples starting from whole blood and then analyzes and identifies multiple targets on a silicon-based molecular detection platform. We demonstrate blood filtration, sample extraction, target enrichment, and fluorescent labeling using programmable microfluidic circuits. We detect and identify multiple targets using a spectral multiplexing technique based on wavelength-dependent multi-spot excitation on an antiresonant reflecting optical waveguide chip. Specifically, we extract two types of melanoma biomarkers, mutated cell-free nucleic acids —BRAFV600E and NRAS, from whole blood. We detect and identify these two targets simultaneously using the spectral multiplexing approach with up to a 96% success rate. These results point the way toward a full front-to-back chip-based optofluidic compact system for high-performance analysis of complex biological samples.
Large-eddy simulations of forced isotropic turbulence with viscoelastic fluids described by the FENE-P model
Authors: Ferreira Pedro O. , Pinho Fernando T. , da Silva Carlos B.
Published: December 2016

A new subgrid-scale (SGS) model developed for large-eddy simulations (LES) of dilute polymer solutions, described by the finitely extensible nonlinear elastic constitutive equation closed with the Peterlin approximation, is presented. In this distortion similarity model (DSIM) the filtered conformation tensor evolution equation is based on the self-similarity of the polymer stretching terms, and on a global equilibrium of the trace of the conformation tensor, which is proportional to the elastic energy stored in the polymer molecules, while the SGS stresses are modelled with the classical Smagorinsky model. The DSIM closure is assessed in direct numerical simulations (DNS) of forced isotropic turbulence using classical a priori tests, and in a posteriori (LES) showing very good agreement with all the exact (filtered DNS) results. The DSIM model is simple to implement and computationally inexpensive and represents a major step forward in the numerical simulation of turbulent flows of Newtonian fluids with polymer additives.
Ab initio study of nitrogen and position-specific oxygen kinetic isotope effects in the NO + O3 reaction
Authors: Walters Wendell W. , Michalski Greg
Published: December 2016

Ab initio calculations have been carried out to investigate nitrogen (k15/k14) and position-specific oxygen (k17/k16O & k18/k16) kinetic isotope effects (KIEs) for the reaction between NO and O3 using CCSD(T)/6-31G(d) and CCSD(T)/6-311G(d) derived frequencies in the complete Bigeleisen equations. Isotopic enrichment factors are calculated to be −6.7‰, −1.3‰, −44.7‰, −14.1‰, and −0.3‰ at 298 K for the reactions involving the 15N16O, 14N18O, 18O16O16O, 16O18O16O, and 16O16O18O isotopologues relative to the 14N16O and 16O3 isotopologues, respectively (CCSD(T)/6-311G(d)). Using our oxygen position-specific KIEs, a kinetic model was constructed using Kintecus, which estimates the overall isotopic enrichment factors associated with unreacted O3 and the oxygen transferred to NO2 to be −19.6‰  and −22.8‰, respectively, (CCSD(T)/6-311G(d)) which tends to be in agreement with previously reported experimental data. While this result may be fortuitous, this agreement suggests that our model is capturing the most important features of the underlying physics of the KIE associated with this reaction (i.e., shifts in zero-point energies). The calculated KIEs will useful in future NOx isotopic modeling studies aimed at understanding the processes responsible for the observed tropospheric isotopic variations of NOx as well as for tropospheric nitrate.
Vibrational mean free paths and thermal conductivity of amorphous silicon from non-equilibrium molecular dynamics simulations
Authors: Sääskilahti K. , Oksanen J. , Tulkki J. , McGaughey A. J. H. , Volz S.
Published: December 2016

The frequency-dependent mean free paths (MFPs) of vibrational heat carriers in amorphous silicon are predicted from the length dependence of the spectrally decomposed heat current (SDHC) obtained from non-equilibrium molecular dynamics simulations. The results suggest a (frequency)− 2 scaling of the room-temperature MFPs below 5 THz. The MFPs exhibit a local maximum at a frequency of 8 THz and fall below 1 nm at frequencies greater than 10 THz, indicating localized vibrations. The MFPs extracted from sub-10 nm system-size simulations are used to predict the length-dependence of thermal conductivity up to system sizes of 100 nm and good agreement is found with independent molecular dynamics simulations. Weighting the SDHC by the frequency-dependent quantum occupation function provides a simple and convenient method to account for quantum statistics and provides reasonable agreement with the experimentally-measured trend and magnitude.
The gas density measurement of one long distance supersonic molecular beam
Authors: Liu D. , Han J. F. , Chen Z. Y. , Bai L. X. , Zhou J. X.
Published: December 2016

The gas density of the supersonic molecular beam (SMB) is a crucial parameter for the fueling or diagnostic process in the tokamak experiments. Using the microphone, one improved method of gas density measurement is proposed, which can greatly improve the measurement capacity by about 3 orders of magnitude by studying the pulsed signal characteristic of the microphone when it is pushed by the SMB. The gas density of the SMB is measured within the axial range of 20–2000 mm, and the axial central density at 2000 mm is about 100 times less than that at 20 mm. It is also found that the radial density distribution follows the Gaussian function in both free expansion (where the SMB can expand freely without any influence from the vacuum chamber) and restricted expansion (where the expansion of the SMB is restricted inside the flight tube of the vacuum system). And the axial central density decreases with the axial distance, which follows the inverse square law in the free expansion, but it deviates from this law in the restricted expansion.
Mixed brush made of 4-arm stars and linear chains: MD simulations
Authors: Su Chan-Fei , Merlitz Holger , Wu Chen-Xu , Sommer Jens-Uwe
Published: December 2016

We investigate the structural properties of binary polymer brushes, composed of functional 4-armed star polymers and chemically identical linear polymers of different molecular weights. The molecular dynamics simulations confirm recent self-consistent field studies, in which a considerable potential of these systems for the design of switchable surfaces has been claimed. The length of the linear chains serves as a control parameter, which, while passing over a critical value, induces a sharp transition of the molecular conformation. We investigate these transitions at different grafting densities and summarize our findings in a phase diagram. The temperature dependence of the brush structure is investigated in a non-selective solvent, and non-trivial variations of the surface composition are observed. The quantity of these latter effects would be insufficient to build switchable systems, and we argue that a minor quantity of solvent selectivity would suffice to enable the desired feature of an environment-responsive coating.
Substrate dependence of graphene reactivity towards hydrogenation
Authors: Son S. , Holroyd C. , Clough J. , Horn A. , Koehler S. P. K. , Casiraghi C.
Published: December 2016

The ability to functionalize graphene with several methods, such as radical reactions, cyclo-additions, hydrogenation, and oxidations, allows this material to be used in a large range of applications. In this framework, it is essential to be able to control the efficiency and stability of the functionalization process—this requires understanding how the graphene reactivity is affected by the environment, including the substrate. In this work we provide an insight on the substrate dependence of graphene reactivity towards hydrogenation by comparing three different substrates: silicon, hexagonal boron nitride (h-BN), and molybdenum disulfide (MoS2). Although MoS2 and h-BN have flatter surfaces than silicon, we found that the H coverage of graphene on h-BN is about half of the H coverage on graphene on both silicon and MoS2. Therefore, graphene shows strongly reduced reactivity towards hydrogenation when placed on h-BN. The difference in hydrogenation reactivity between h-BN and MoS2 may indicate a stronger van der Waals force between graphene and h-BN, compared to MoS2, or may be related to the chemical properties of MoS2, which is a well-known catalyst for hydrogen evolution reactions.
Correlation of nanostructure changes with the electrical properties of molybdenum disulfide (MoS2) as affected by sulfurization temperature
Authors: Oh Tae-Kyung , Ju Hyunsu , Jeon Hyeongtag , Lee Jeon-Kook
Published: December 2016

MoS2 layers were prepared by sulfurization at temperatures ranging from 500 °C to 900 °C. Various microscopic analyses confirmed that the different sulfurization treatments altered the nanostructure of the MoS2 layers. Nanostructure alterations and enhanced crystallinity were observed at temperatures exceeding 800 °C. The electrical properties of field-effect transistor devices fabricated from the MoS2 layers were investigated in relation to sulfurization temperature. The field-effect mobility of the MoS2 layers significantly increased with rising sulfurization temperature. The change in nanostructure and the transition to a horizontally aligned microstructure at temperatures over 800 °C were explicitly correlated with the change in field-effect mobility.
High-resolution fast ion microscopy of single whole biological cells
Authors: Bettiol Andrew A. , Mi Zhaohong , Watt Frank
Published: December 2016

High-resolution microscopy techniques have become an essential tool in both biological and biomedical sciences, enabling the visualization of biological processes at cellular and subcellular levels. For many years, these imaging techniques utilized conventional optical microscopes including those with confocal facilities. However, the spatial resolutions achieved were largely limited to around 200 nm, as determined by the diffraction of light. To overcome this diffraction barrier, considerable scientific and technological effort has resulted in the development of super-resolution optical-based techniques, scanning probe microscopies, and also techniques utilizing charged particles (e.g., energetic electrons and ions) or high-energy photons (e.g., X-ray), which exhibit much shorter de Broglie wavelengths. Among the charged particle techniques, those utilizing mega-electron-volt (MeV) ion beams appear to have unique advantages primarily because MeV ions can penetrate through several microns of biological tissue (e.g., whole cells) with little deflection in their trajectories, and hence spatial resolutions are maintained while traversing the sample. Recently, we have witnessed the significant development of MeV ion beam focusing systems in reducing beam dimensions well below 100 nm, such that single whole cell imaging at 20 nm spatial resolutions is now possible. In this review, two super resolution imaging modalities that utilize MeV highly focused ion beams are discussed: Scanning Transmission Ion Microscopy (STIM), which images the areal density of cells and gives an insight into the cellular structure, and Proton/Helium-ion Induced Fluorescence Microcopy (P/HeIFM), which images the fluorescence emission of fluorescent markers and probes used as labels within the cells. This review hopes to demonstrate the potential of MeV ion microscopy, which is still in its infancy, and describe the simultaneous use of STIM and P/HeIFM as a new and powerful multifaceted technology.
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
Authors: Pérez-Conesa Sergio , Torrico Francisco , Martínez José M. , Pappalardo Rafael R. , Sánchez Marcos Enrique
Published: December 2016

A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution. It is the first force field that explicitly parameterizes the interaction of the uranyl hydrate with bulk water molecules to accurately define the second-shell behavior. The [UO2(H2O)5]2+ presents a first hydration shell U–O average distance of 2.46 Å and a second hydration shell peak at 4.61 Å corresponding to 22 molecules using a coordination number definition based on a multisite solute cavity. The second shell solvent molecules have longer mean residence times than those corresponding to the divalent monatomic cations. The axial regions are relatively de-populated, lacking direct hydrogen bonding to apical oxygens. Angle-solved radial distribution functions as well as the spatial distribution functions show a strong anisotropy in the ion hydration. The [UO2(H2O)5]2+ solvent structure may be regarded as a combination of a conventional second hydration shell in the equatorial and bridge regions, and a clathrate-like low density region in the axial region. Translational diffusion coefficient, hydration enthalpy, power spectra of the main vibrational modes, and the EXAFS spectrum simulated from molecular dynamics trajectories agree fairly well with the experiment.
Effect of straining graphene on nanopore creation using Si cluster bombardment: A reactive atomistic investigation
Authors: Berdiyorov G. R. , Mortazavi B. , Ahzi S. , Peeters F. M. , Khraisheh M. K.
Published: December 2016

Graphene nanosheets have recently received a revival of interest as a new class of ultrathin, high-flux, and energy-efficient sieving membranes because of their unique two-dimensional and atomically thin structure, good flexibility, and outstanding mechanical properties. However, for practical applications of graphene for advanced water purification and desalination technologies, the creation of well controlled, high-density, and subnanometer diameter pores becomes a key factor. Here, we conduct reactive force-field molecular dynamics simulations to study the effect of external strain on nanopore creation in the suspended graphene by bombardment with Si clusters. Depending on the size and energy of the clusters, different kinds of topography were observed in the graphene sheet. In all the considered conditions, tensile strain results in the creation of nanopores with regular shape and smooth edges. On the contrary, compressive strain increases the elastic response of graphene to irradiation that leads to the formation of net-like defective structures with predominantly carbon atom chains. Our findings show the possibility of creating controlled nanopores in strained graphene by bombardment with Si clusters.
Electrostatic ion cyclotron instability in a plasma with q-nonextensive distributions
Authors: Barati Moqadam Niyat M. , Khorashadizadeh S. M. , Niknam A. R.
Published: December 2016

The general dispersion relation for electrostatic waves in magnetized plasmas is derived using the standard linear Vlasov theory and the q-distribution of Tsallis statistics. The dispersion relation is solved for a plasma that has nonextensive electrons drifting with respect to stationary ions, and satisfies the other conditions for the excitation of electrostatic ion cyclotron waves. The frequency spectrum and growth rate are obtained for the electrostatic ion cyclotron waves. The marginally stable state is investigated for the onset of instability. It is shown that decreasing the non-extensivity parameter of electrons strengthens the instability and decreases the minimum value of the critical drift velocity, whereas larger temperature anisotropy of ions weakens the instability and increases the minimum value of the critical drift velocity.
Structure of nonlocal gradient-drift instabilities in Hall E × B discharges
Authors: Romadanov Ivan , Smolyakov Andrei , Raitses Yevgeny , Kaganovich Igor , Tian Tang , Ryzhkov Sergei
Published: December 2016

Gradient-drift (collisionless Simon-Hoh) instability is a robust instability often considered to be important for Hall plasma discharges supported by the electron current due to the E × B drift. Most of the previous studies of this mode were based on the local approximation. Here, we consider the nonlocal model which takes into account the electron inertia as well as the effects of the entire profiles of plasma parameters such as the electric, magnetic fields, and plasma density. Contrary to local models, nonlocal analysis predicts multiple unstable modes, which exist in the regions, where local instability criteria are not satisfied. This is especially pronounced for the long wavelength modes which provide larger contribution to the anomalous transport.
Nonlinear resonance converse magnetoelectric effect modulated by voltage for the symmetrical magnetoelectric laminates under magnetic and thermal loadings
Authors: Zhou Hao-Miao , Liu Hui , Zhou Yun , Hu Wen-Wen
Published: December 2016

Based on the tri-layer symmetrical magnetoelectric laminates, a equivalent circuit for the nonlinear resonance converse magnetoelectric coupling effect is established. Because the nonlinear thermo-magneto-mechanical constitutive equations of magnetostrictive material were introduced, a converse magnetoelectric coefficient model was derived from the equivalent circuit, which can describe the influence of bias electric field, bias magnetic field and ambient temperature on the resonance converse magnetoelectric coupling effect. Especially, the model can well predict the modulation effect of bias electric field/voltage on the magnetism of magnetoelectric composite or the converse magnetoelectric coefficient, which is absolutely vital in applications. Both of the converse magnetoelectric coefficient and the resonance frequency predicted by the model have good agreements with the existing experimental results in qualitatively and quantitatively, and the validity of the model is confirmed. On this basis, according to the model, the nonlinear trends of the resonance converse magnetoelectric effect under different bias voltages, bias magnetic fields and ambient temperatures are predicted. From the results, it can be found that the bias voltage can effectively modulate the curve of the resonance converse magnetoelectric coefficient versus bias magnetic field, and then change the corresponding optimal bias magnetic field of the maximum converse magnetoelectric coefficient; with the increasing volume ratio of piezoelectric layers, the modulation effect of bias voltage becomes more obvious; under different bias magnetic fields, the modulation effect of bias voltage on the converse magnetoelectric effect has nonvolatility in a wide temperature region.
Role of fringing field on the electrical characteristics of metal-oxide-semiconductor capacitors with co-planar and edge-removed oxides
Authors: Yang Chang-Feng , Hwu Jenn-Gwo
Published: December 2016

Due to the simplicity of the fabrication process, the ultra-thin oxide metal-oxide-semiconductor capacitors (MOSCAPs) can be a promising device for sensing, memory, and transconductance applications. The investigation of the fundamental electrical characteristics of ultra-thin oxide MOSCAPs is still of importance. In this work, the influence of the removal of the surrounded gate oxide was studied to know the role of fringing field. For edge-removed oxide, the tunneling saturation current shows no oxide thickness dependency and exhibits a low current level of 9.4×10−11 at 2V (dox=2.3 nm). Also, its deep depletion occurs earlier when biasing. In contrast, for the device without oxide removing, i.e., co-planar oxide, the saturation current is strongly related to the oxide thickness and exhibits a high current level of 3.5×10−6 at 2V (dox=2.3 nm) due to regular oxide voltage drop modulation effect on effective Schottky barrier height. For the thick oxide of 4.2 nm the inversion capacitances are frequency dependant for CP-OX but are independent for ER-OX MOSCAPs. These characteristics are mainly caused by the different fringing fields and the defect densities at device edge between two structures.