bluuebunny/crossref_metadata_2025 huggingface dataset:
Plasma Apolipoprotein A-V Predicts Long-term Survival in Chronic Hepatitis B Patients with Acute-on-Chronic Liver Failure
Authors: Chen En-Qiang , Wang Meng-Lan , Zhang Dong-Mei , Shi Ying , Wu Do-Bo , Yan Li-Bo , Du Ling-Yao , Zhou Ling-Yun , Tang Hong
Published: March 2017

Hepatitis B virus-related acute-on-chronic liver failure (HBV-ACLF) is a life-threatening condition, and the lipid metabolism disorder is common in the development of this disease. This prospective observational study aimed to define the characteristics of plasma apolipoprotein A-V (apoA-V) in long-term outcome prediction of HBV-ACLF, and a total of 330 HBV-ACLF patients were included and followed for more than 12 months. In this cohort, the 4-week, 12-week, 24-week and 48-week cumulative mortality of HBV-ACLF was 18.2%(60/330), 50.9%(168/330), 59.7%(197/330) and 63.3%(209/330), respectively. As compared to survivors, the non-survivors had significantly lower concentrations of plasma apoA-V on admission. Plasma apoA-V concentrations were positively correlated with prothrombin time activity (PTA), and negatively correlated with interleukin-10, tumor necrosis factor-α, and iMELD scores. Though plasma apoA-V, PTA, total bilirubin(TBil) and blood urea nitrogen(BUN) were all independent factors to predict one-year outcomes of HBV-ACLF, plasma apoA-V had the highest prediction accuracy. And its optimal cutoff value for one-year survival prediction was 480.00 ng/mL, which had a positive predictive value of 84.68% and a negative predictive value of 92.23%. In summary, plasma apoA-V decreases significantly in non-survivors of HBV-ACLF, and it may be regarded as a new predictive marker for the prognosis of patients with HBV-ACLF.
A Raf-like protein kinase BHP mediates blue light-dependent stomatal opening
Authors: Hayashi Maki , Inoue Shin-ichiro , Ueno Yoshihisa , Kinoshita Toshinori
Published: March 2017

Stomata in the plant epidermis open in response to blue light and affect photosynthesis and plant growth by regulating CO2 uptake and transpiration. In stomatal guard cells under blue light, plasma membrane H+-ATPase is phosphorylated and activated via blue light-receptor phototropins and a signaling mediator BLUS1, and H+-ATPase activation drives stomatal opening. However, details of the signaling between phototropins and H+-ATPase remain largely unknown. In this study, through a screening of specific inhibitors for the blue light-dependent H+-ATPase phosphorylation in guard cells, we identified a Raf-like protein kinase, BLUE LIGHT-DEPENDENT H+-ATPASE PHOSPHORYLATION (BHP). Guard cells in the bhp mutant showed impairments of stomatal opening and H+-ATPase phosphorylation in response to blue light. BHP is abundantly expressed in the cytosol of guard cells and interacts with BLUS1 both in vitro and in vivo. Based on these results, BHP is a novel signaling mediator in blue light-dependent stomatal opening, likely downstream of BLUS1.
Monolithic integration of a lithium niobate microresonator with a free-standing waveguide using femtosecond laser assisted ion beam writing
Authors: Fang Zhiwei , Xu Yingxin , Wang Min , Qiao Lingling , Lin Jintian , Fang Wei , Cheng Ya
Published: March 2017

We demonstrated integrating a high quality factor lithium niobate microdisk resonator with a free-standing membrane waveguide. Our technique is based on femtosecond laser direct writing which produces the pre-structure, followed by focused ion beam milling which reduces the surface roughness of sidewall of the fabricated structure to nanometer scale. Efficient light coupling between the integrated waveguide and microdisk was achieved, and the quality factor of the microresonator was measured as high as 1.67 × 105.
Correction: Corrigendum: Effects of Nitrogen and Shading on Root Morphologies, Nutrient Accumulation, and Photosynthetic Parameters in Different Rice Genotypes
Authors: Pan Shenggang , Liu Haidong , Mo Zhaowen , Patterson Bob , Duan Meiyang , Tian Hua , Hu Shuijin , Tang Xiangru
Published: March 2017

Scientific Reports 6: Article number: 32148; published online: 25 August 2016; updated: 30 March 2017 The original version of this Article contained a typographical error in the spelling of the author Shuijin Hu, which was incorrectly given as Shuijing Hu. This has now been corrected in the PDF and HTML versions of the Article.
The cerebellum in dual-task performance in Parkinson’s disease
Authors: Gao Linlin , Zhang Jiarong , Hou Yanan , Hallett Mark , Chan Piu , Wu Tao
Published: March 2017

Parkinson’s disease (PD) patients have difficulty in performing a dual-task. It has been suggested that the cerebellum is important in dual-tasking. We used functional MRI to investigate the role of the cerebellum in performing a dual motor and cognitive task in PD patients. We have examined whether there are any areas additionally activated for dual-task performance, and compared the neural activity and functional connectivity pattern in the cerebellum between PD patients and healthy controls. We found that the right cerebellar vermis and left lobule V of cerebellar anterior lobe were additionally activated for dual-task performance in healthy controls and for motor task in PD patients. We didn’t find any cerebellar regions additionally activated while performing dual-task in PD patients. In addition, the right cerebellar vermis had enhanced connectivity with motor and cognitive associated networks in PD patients. PD patients have limited cerebellar resources that are already utilized for single tasks and, for dual tasks, cannot augment as necessary in order to integrate motor and cognitive networks.
Method for detection of hydrogen peroxide in HT22 cells
Authors: Jacewicz Dagmara , Siedlecka-Kroplewska Kamila , Drzeżdżon Joanna , Piotrowska Agnieszka , Wyrzykowski Dariusz , Tesmar Aleksandra , Żamojć Krzysztof , Chmurzyński Lech
Published: March 2017

We have proposed a new method which can be applied in assessing the intracellular production of hydrogen peroxide. Using this assay we have examined the hydrogen peroxide generation during the L-glutamate induced oxidative stress in the HT22 hippocampal cells. The detection of hydrogen peroxide is based on two crucial reagents cis-[Cr(C2O4)(pm)(OH2)2]+ (pm denotes pyridoxamine) and 2-ketobutyrate. The results obtained indicate that the presented method can be a promising tool to detect hydrogen peroxide in biological samples, particularly in cellular experimental models.
Hybrid three-dimensional dual- and broadband optically tunable terahertz metamaterials
Authors: Meng Qinglong , Zhong Zheqiang , Zhang Bin
Published: March 2017

The optically tunable properties of the hybrid three-dimensional (3D) metamaterials with dual- and broadband response frequencies are theoretically investigated in the terahertz spectrum. The planar double-split-ring resonators (DSRRs) and the standup double-split-ring resonators are fabricated on a sapphire substrate, forming a 3D array structures. The bi-anisotropy of the hybrid 3D metamaterials is considered because the stand-up DSRRs are not symmetrical with respect to the electric field vector. Due to the electric and magnetic response realized by the planar and the standup double-split-ring resonators respectively, the dual-band resonance response and the negative refractive index can be achieved. The potential of the phase modulation under photoexcitation is also demonstrated. Further analysis indicates that, photoexcitation of free carriers in the silicon within the capacitive region of the standup DSRRs results in a broad resonance response bandwidth (about 0.47 THz), and also functions as a broadband negative refractive index that roughly lies between 0.80 and 2.01 THz. This tunable metamaterials is proposed for the potential application of electromagnetic wave propagation in terahertz area.
Bioinspired assembly of small molecules in cell milieu
Authors: Wang Huaimin , Feng Zhaoqianqi , Xu Bing
Published: March 2017

This review provides new insights and approaches for exploring bioinspired self-assembly of small molecules in cellular milieu.
Enantioselective carbohydrate recognition by synthetic lectins in water
Authors: Ríos Pablo , Mooibroek Tiddo J. , Carter Tom S. , Williams Christopher , Wilson Miriam R. , Crump Matthew P. , Davis Anthony P.
Published: March 2017

These chiral “synthetic lectins” are the first to discriminate between carbohydrate enantiomers, and also show unprecedented affinities for monosaccharide substrates.
Optical diagnosis – highlighting the clinical applications of vibrational spectroscopy
Authors: Gough Kathleen M. , Leblond Frédéric
Published: March 2017

Welcome to the latest themed issue on the topic of Optical Diagnosis in Analyst, guest-edited by Kathleen Gough and Frédéric Leblond.
Photoredox-catalyzed oxytrifluoromethylation of allenes: stereoselective synthesis of 2-trifluoromethylated allyl acetates
Authors: Tomita Ren , Koike Takashi , Akita Munetaka
Published: March 2017

A novel stereoselective synthesis of 2-CF3-allyl acetates by photocatalytic oxytrifluoromethylation of allenes has been developed.
Supramolecular chemistry of pillar[n]arenes functionalised by a copper(i)-catalysed alkyne–azide cycloaddition “click” reaction
Authors: Kakuta T. , Yamagishi T. , Ogoshi T.
Published: March 2017

We discuss the functionalization of pillar[n]arenes using copper(i)-catalysed alkyne–azide cycloaddition (CuAAC) “click” chemistry.
A novel nanomissile targeting two biomarkers and accurately bombing CTCs with doxorubicin
Authors: Gao Yu , Xie Xiaodong , Li Fengqiao , Lu Yusheng , Li Tao , Lian Shu , Zhang Yingying , Zhang Huijuan , Mei Hao , Jia Lee
Published: March 2017

Rare circulating tumor cells (CTCs) cause >50% of primary colorectal cancer survivors to develop deadly metastasis at 3–5 years after surgery; current bi-aptamer-targeted mesoporous silica nanoparticles loaded with doxorubicin were developed for effective low dose colorectal cancer metastasis chemoprevention.
Correction: Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series
Authors: Giraldo Carolina , Ferraro Franklin , Hadad C. Z. , Ruiz Lina , Tiznado William , Osorio Edison
Published: March 2017

Correction for ‘Theoretical design of stable hydride clusters: isoelectronic transformation in the EnAl4−nH7+n− series’ by Carolina Giraldo et al., RSC Adv., 2017, 7, 16069–16077.
DNA strand displacement‐based logic inverter gate design
Authors: George Aby K. , Singh Harpreet
Published: March 2017

DNA‐based circuits are considered as the possible replacement for the traditional silicon transistor based circuits for biomedical applications, especially for implantable medical devices because of their programmability, bio‐compatibility, light weight, and small size. The seesaw DNA circuits, which uses DNA strand displacement operation lacks the logic inversion operation and uses a dual‐rail design to overcome this issue. Here, a logic inverter gate using DNA strand displacement operations is introduced. This logic inverter gate is having a modular property and hence it can be used anywhere in the circuit. A gate enabling technique is used to achieve the modular design and the same can be used in analogue designs also. A full‐adder circuit is developed to confirm the modularity property of the logic inverter gate. The DNA circuits were simulated in visual DSD software.
Relative magnetic helicity as a diagnostic of solar eruptivity
Authors: Pariat E. , Leake J. E. , Valori G. , Linton M. G. , Zuccarello F. P. , Dalmasse K.
Published: March 2017

Context. The discovery of clear criteria that can deterministically describe the eruptive state of a solar active region would lead to major improvements on space weather predictions.

Aims. Using series of numerical simulations of the emergence of a magnetic flux rope in a magnetized coronal, leading either to eruptions or to stable configurations, we test several global scalar quantities for the ability to discriminate between the eruptive and the non-eruptive simulations.

Methods. From the magnetic field generated by the three-dimensional magnetohydrodynamical simulations, we compute and analyze the evolution of the magnetic flux, of the magnetic energy and its decomposition into potential and free energies, and of the relative magnetic helicity and its decomposition.

Results. Unlike the magnetic flux and magnetic energies, magnetic helicities are able to markedly distinguish the eruptive from the non-eruptive simulations. We find that the ratio of the magnetic helicity of the current-carrying magnetic field to the total relative helicity presents the highest values for the eruptive simulations, in the pre-eruptive phase only. We observe that the eruptive simulations do not possess the highest value of total magnetic helicity.

Conclusions. In the framework of our numerical study, the magnetic energies and the total relative helicity do not correspond to good eruptivity proxies. Our study highlights that the ratio of magnetic helicities diagnoses very clearly the eruptive potential of our parametric simulations. Our study shows that magnetic-helicity-based quantities may be very efficient for the prediction of solar eruptions.
Copper Acetate Mediated α-Oxysulfonylation of α-Diazo β-Ketosulfones
Authors: Chan Chieh-Kai , Wang Heui-Sin , Hsu Ru-Ting , Chang Meng-Yang
Published: March 2017

Copper acetate mediated α-oxysulfonylation of α-diazo β-ketosulfones in wet nitromethane under nitrogen provides α-oxysulfonyl β-ketosulfones. The use of different copper salts is investigated for the development of a facile and efficient transformation. A plausible mechanism is proposed herein.
Oxidative Cyclization of β,γ-Unsaturated Carboxylic Acids Using Hypervalent Iodine Reagents: An Efficient Synthesis of 4-Substituted Furan-2-ones
Authors: Kiyokawa Kensuke , Minakata Satoshi , Takemoto Kenta , Yahata Shunsuke , Kojima Takumi
Published: March 2017

The oxidative cyclization of β-substituted β,γ-unsaturated carboxylic acids using a hypervalent iodine reagent to provide 4-substituted furan-2-one products, is reported. In this cyclization, the use of a highly electrophilic PhI(OTf)2, which is in situ prepared from PhI(OAc)2 and Me3SiOTf, is crucial. Depending on the substitution pattern at the α-position of the substrates, furan-2(5H)-ones or furan-2(3H)-ones are produced. Thus, the present method offers a useful tool for accessing various types of 4-substituted furan-2-ones that are important structural motifs in the field of organic chemistry and medicinal chemistry.
Perinatal and Neonatal Outcomes of Triplet Gestations Based on Chorionicity
Authors: Downing Maureen , Sulo Suela , Parilla Barbara
Published: March 2017

Objective To compare perinatal and neonatal outcomes of dichorionic (DC) and monochorionic (MC) with trichorionic (TC) triplet gestations.

Methods A retrospective cohort study of DC + MC versus TC triplet gestations delivered at a tertiary care hospital from 2009 to 2015. The results include 42 sets of triplets (TC, n = 26; DC + MC, n = 16). Maternal demographics and pregnancy data were compared. Neonatal outcomes were assessed using composite morbidity and mortality.

Results Maternal baseline characteristics including age, mode of conception, race, parity, body mass index, and previous preterm delivery were statistically comparable. Comparison of prenatal management and complications yielded no significant differences in terms of presence of shortened cervix, cerclage placement, use of tocolytics, intrauterine growth restriction, premature rupture of membranes, pregnancy-induced hypertension, or gestational diabetes. However, evaluation of composite morbidity and mortality (RDS, IVH, NEC, IUGR, and death) illustrated that all infants born from DC + MC triplet gestations suffered some morbidity or mortality compared with TC pregnancies (p < 0.01).

Conclusion DC + MC triplet gestations are at an increased risk of neonatal morbidity and mortality compared with TC triplet gestations.
Point-of-Care Testing in Burn Patients
Authors: Wiegele Marion , Kozek-Langenecker Sibylle , Schaden Eva
Published: March 2017

Severe burn injury has an impact on the coagulation system, but a unique definition regarding these changes is still missing. The results of conventional coagulation assays (CCAs) measured in daily clinical practice are often interpreted as coagulopathic, which implies a bleeding tendency. However, viscoelastic coagulation assays (VCA) like Rotational Thromboelastometry (ROTEM) and Thromboelastography (TEG) depict a hypercoagulable state. Therefore, hemostatic interventions should not be indicated according to deranged CCA results, but only in case of clinically relevant bleeding plus indicative VCA results. Massive blood loss mainly results from surgical excision of burn wounds. VCAs seem to be capable of guiding target-oriented coagulation management in this context. Owing to the increased thromboembolic risk, it appears rational to individualize pharmacologic venous thromboembolism prophylaxis by using sensitive laboratory tests and drug monitoring. Studies evaluating the use of new VCA test modifications are highly warranted and may substantially improve outcome in this difficult-to-treat patient population.
Arthroscopic Removal of Suprapatellar Fibroma of Tendon Sheath
Authors: Lou Nan , Fang Christian , Leung Frankie , Cheung Florence , Wong Tak
Published: March 2017

Intra-articular fibroma of tendon sheath is a rare disease. To our knowledge, less than 20 cases have been reported in the literature, and none of them was a Chinese patient. In this case report, we present a Chinese patient with intra-articular fibroma of tendon sheath of the knee joint which was excised arthroscopically. We also summarized the clinical presentation, diagnosis, and subsequent management of intra-articular fibroma of tendon sheath.
The interno nell’interno: some furnishing paradigms for an interior as interiority
Authors: Forino Imma
Published: March 2017

This essay uses the Italian expression “l’interno nell’interno” to identify a specific case of the relationship between interior and interiority in the history of furnishing and interior design. From the Middle Ages to the twentieth century in Western culture various types of furniture locate a specific type of space—made of wood, curtains or masonry—within a previous domestic space. These new spaces are often bound up with the desires for privacy, well-being and concentration. They permit people to withdraw into themselves, to have more intimacy, or engage in a privileged dialogue with others. To demonstrate this close relationship between interior and interiority this essay chooses three typologies of the “interno nell’interno”: namely the studiolo, master bed and window. The first two are analysed as pieces of furniture, while the window is analysed as a space. The three typologies are selected for their special character as paradigms in the history of furnishing and interior design and their unique character as spaces of interiority. The essay analyses them by drawing on authors who write on the history of art, literature, philosophy, psychology, interiority, in addition to specialized texts on the history of interiors and architecture. In the conclusion, with the use of phenomenological and psychoanalytical approaches (especially Elvio Fachinelli’s claustrophilic interiorisation), the essay demonstrates that these three models were true rooms of interiority in past ages. The studiolo, master bed and window can be considered mediums of inner development and wellbeing. The purpose of the essay is to show that the history of furnishing and of interior design can be understood and interpreted in accordance with values complementary to those commonly used, values that adopt an interdisciplinary approach and problematicity as a method of study, in order to shed light on the actual relationship between interior and interiority. Although this relationship was more evident in past ages, rather than in the present, the interpretational method adopted here is also offered as a possible key to studies of contemporary interiors. This article is published as part of a collection on interiorities.
Structural investigation of room-temperature ionic liquids and high-temperature ionic melts using triplet correlation functions
Authors: Dhabal Debdas , Gupta Aditya , Kashyap Hemant K.
Published: March 2017

We use means of molecular dynamics simulation to understand the local structural arrangements in three trihexyltetradecylphosphonium (P6,6,6,14+) based room-temperature ionic liquids (RTILs) by using triplet correlation functions (TCFs) along with pair correlation functions (PCFs) and X-ray scattering structure functions (S(q)s). The anions in these RTILs are either spherically symmetric but with different effective sizes (bromide (Br−) and tetrafluoroborate (BF4−)) or angular such as dicyanamide (DCA−). The simulated PCFs, S(q)s, and TCFs of the three RTILs have been compared with three high-temperature ionic melts (HTIMs); NaBr, NaCl, and NaF. In general, the pair correlation function gives angle-averaged probability as a function of inter-particle distance whereas the TCFs associated with equilateral and isosceles triangle configurations can be used to delineate angle-resolved information of liquids structure within nearest solvation shells. For the three ionic liquids studied, a very careful examination of co-ionic and counter-ionic TCFs associated with the equilateral triangular configuration within the nearest solvation shells of the ions reveals that co-ions (cat-cat-cat and an-an-an) favor close-packed local arrangement, but with lower probability for the DCA− RTIL. Co-ionic and counter-ionic TCFs obtained for HTIMs are found to be similar to that of RTILs with spherical anions. The TCFs associated with the isosceles triangle configuration signify that the ionic liquid with Br− anions tends to exhibit larger anion-cation-anion angle than that in the other two RTILs. Moreover, diffused counter-ionic angular correlations are observed in the DCA− system. We also observed angle-dependent charge ordering in all the three RTILs although its extent is enhanced for RTILs with spherical anions, very similar to what we find for NaBr, NaCl, and NaF melts. This study suggests that the presence of charge ordering is a generic feature of both the RTILs and HTIMs.
Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes
Authors: Pirrotta Alessandro , De Vico Luca , Solomon Gemma C. , Franco Ignacio
Published: March 2017

The emerging ability to study physical properties at the single-molecule limit highlights the disparity between what is observable in an ensemble of molecules and the heterogeneous contributions of its constituent parts. A particularly convenient platform for single-molecule studies are molecular junctions where forces and voltages can be applied to individual molecules, giving access to a series of electromechanical observables that can form the basis of highly discriminating multidimensional single-molecule spectroscopies. Here, we computationally examine the ability of force and conductance to inform about molecular recognition events at the single-molecule limit. For this, we consider the force-conductance characteristics of a prototypical class of hydrogen bonded bimolecular complexes sandwiched between gold electrodes. The complexes consist of derivatives of a barbituric acid and a Hamilton receptor that can form up to six simultaneous hydrogen bonds. The simulations combine classical molecular dynamics of the mechanical deformation of the junction with non-equilibrium Green’s function computations of the electronic transport. As shown, in these complexes hydrogen bonds mediate transport either by directly participating as a possible transport pathway or by stabilizing molecular conformations with enhanced conductance properties. Further, we observe that force-conductance correlations can be very sensitive to small changes in the chemical structure of the complexes and provide detailed information about the behavior of single molecules that cannot be gleaned from either measurement alone. In fact, there are regions during the elongation that are only mechanically active, others that are only conductance active, and regions where both force and conductance changes as the complex is mechanically manipulated. The implication is that force and conductance provide complementary information about the evolution of molecules in junctions that can be used to interrogate basic structure-transport relations at the single-molecule limit.
Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations
Authors: Nakatani Naoki , Guo Sheng
Published: March 2017

This paper describes an interface between the density matrix renormalization group (DMRG) method and the complete active-space self-consistent field (CASSCF) method and its analytical gradient, as well as an extension to the second-order perturbation theory (CASPT2) method. This interfacing allows large active-space multi-reference computations to be easily performed. The interface and its extension are both implemented in terms of reduced density matrices (RDMs) which can be efficiently computed via the DMRG sweep algorithm. We also present benchmark results showing that, in practice, the DMRG-CASSCF calculations scale with active-space size in a polynomial manner in the case of quasi-1D systems. Geometry optimization of a binuclear iron-sulfur cluster using the DMRG-CASSCF analytical gradient is demonstrated, indicating that the inclusion of the valence p-orbitals of sulfur and double-shell d-orbitals of iron lead to non-negligible changes in the geometry compared to the results of small active-space calculations. With the exception of the selection of M values, many computational settings in these practical DMRG calculations have been tuned and black-boxed in our interface, and so the resulting DMRG-CASSCF and DMRG-CASPT2 calculations are now available to novice users as a common tool to compute strongly correlated electronic wavefunctions.
Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator
Authors: Fransson Thomas , Rehn Dirk R. , Dreuw Andreas , Norman Patrick
Published: March 2017

An implementation of the damped linear response function, or complex polarization propagator, using the algebraic-diagrammatic construction (ADC) scheme has been developed and utilized for the calculation of electric-dipole polarizabilities and C6 dispersion coefficients. Four noble gases (He, Ne, Ar, and Kr), five n-alkanes (methane, ethane, propane, butane, and pentane), three carbonyls (formaldehyde, acetaldehyde, and acetone), and three unsaturated hydrocarbons (ethene, acetylene, and benzene) have been treated with the hierarchical set of models ADC(2), ADC(2)-x, and ADC(3/2), and comparison has been made to results obtained with damped linear response Hartree–Fock (HF) and coupled cluster singles and doubles (CCSD) theory as well as high-quality experimental estimates via the dipole oscillator strength distribution approach. This study marks the first ADC calculations of C6 dispersion coefficients and the first ADC(3/2) calculations of static polarizabilities. Results at CCSD and ADC(3/2) levels of theory are shown to be of similar quality, with electron correlation effects increasing the molecular property values for all calculations except CCSD considerations of ethene and acetylene (attributed to an overestimation of bond electron density at HF level of theory). The discrepancies between CCSD and ADC(3/2) are partially due to ADC overestimating anisotropies, and discrepancies with respect to experimental values are partially due to the lack of zero-point vibrational effects in the present study.
Formation and stabilization of C6− by radiative electron attachment
Authors: Chandrasekaran Vijayanand , Prabhakaran Aneesh , Kafle Bhim , Rubinstein Hilel , Heber Oded , Rappaport Michael , Toker Yoni , Zajfman Daniel
Published: March 2017

Radiative electron attachment (REA) plays an important role in forming molecular anions in various astrophysical environments. In this work, we determined the rate coefficient for the formation of C6− by REA based on a detailed balance approach. C6− ions are stored in an electrostatic ion beam trap and are photoexcited above their adiabatic detachment energy (4.18 eV). Due to fast internal conversion and intramolecular vibrational redistribution, photoexcitation leads to the formation of temporary negative ions (TNIs), the same as those one formed by the electron attachment. Absolute vibrational autodetachment and recurrent (or Poincaré) fluorescence (RF) rate coefficients have already been reported [V. Chandrasekaran et al., J. Phys. Chem. Lett. 5, 4078 (2014)]. Knowing the branching ratios of the various competing rate coefficients is decisive to the understanding of the formation probability of anions via REA. The radiative stabilization rate of C6−, shown to be dominated by RF, was determined to be 5 × 104 s−1 at the electron detachment energy, i.e., at least a factor of 100 faster than the stabilization by infrared transitions. The RF is found to very effectively stabilize the TNI formed by electron attachment. Using detailed balance to link the measured delayed detachment rate to the rate of electron attachment, we estimate the REA rate leading to the formation of C6− to be 3 × 10−7 cm3 s−1 at 300 K in agreement with theory (1.7 × 10−7 cm3 s−1 [R. Terzieva and E. Herbst, Int. J. Mass Spectrom. 201, 135 (2000)]). Such a high rate for REA to C6 indicates that REA may play a prominent role in the formation of anions in the interstellar medium.
Carbon dioxide capture in 2-aminoethanol aqueous solution from ab initio molecular dynamics simulations
Authors: Kubota Yoshiyuki , Ohnuma Toshiharu , Bučko Tomáš
Published: March 2017

The reaction of carbon dioxide (CO2) with aqueous 2-aminoethanol (MEA) has been investigated using both blue moon ensemble and metadynamics approaches combined with ab initio molecular dynamics (AIMD) simulations. The AIMD simulations predicted the spontaneous deprotonation of the intermediate compound, MEA zwitterion, and they were used to study two possible routes for subsequent proton transfer reactions: the formation of the protonated MEA and the formation of MEA carbamic acid. The free-energy curve depicted by blue moon ensemble technique supported the favorable deprotonation of MEA zwitterion. The overall free-energy profile showed the favorable formation of the ionic products of MEA carbamate ion and protonated MEA.
Preface: Special Topic on Frontiers in Molecular Scale Electronics
Authors: Evers Ferdinand , Venkataraman Latha
Published: March 2017

The electronic, mechanical, and thermoelectric properties of molecular scale devices have fascinated scientists across several disciplines in natural sciences and engineering. The interest is partially technological, driven by the fast miniaturization of integrated circuits that now have reached characteristic features at the nanometer scale. Equally important, a very strong incentive also exists to elucidate the fundamental aspects of structure-function relations for nanoscale devices, which utilize molecular building blocks as functional units. Thus motivated, a rich research field has established itself, broadly termed “Molecular Electronics,” that hosts a plethora of activities devoted to this goal in chemistry, physics, and electrical engineering. This Special Topic on Frontiers of Molecular Scale Electronics captures recent theoretical and experimental advances in the field.
Energy harvesting from arterial blood pressure for powering embedded micro sensors in human brain
Authors: Nanda Aditya , Karami M. Amin
Published: March 2017

This manuscript investigates energy harvesting from arterial blood pressure via the piezoelectric effect for the purpose of powering embedded micro-sensors in the human brain. One of the major hurdles in recording and measuring electrical data in the human nervous system is the lack of implantable and long term interfaces that record neural activity for extended periods of time. Recently, some authors have proposed micro sensors implanted deep in the brain that measure local electrical and physiological data which are then communicated to an external interrogator. This paper proposes a way of powering such interfaces. The geometry of the proposed harvester consists of a piezoelectric, circular, curved bimorph that fits into the blood vessel (specifically, the Carotid artery) and undergoes bending motion because of blood pressure variation. In addition, the harvester thickness is constrained such that it does not modify arterial wall dynamics. This transforms the problem into a known strain problem and the integral form of Gauss's law is used to obtain an equation relating arterial wall motion to the induced voltage. The theoretical model is validated by means of a Multiphysics 3D-FEA simulation comparing the harvested power at different load resistances. The peak harvested power achieved for the Carotid artery (proximal to Brain), with PZT-5H, was 11.7 μW. The peak power for the Aorta was 203.4 μW. Further, the variation of harvested power with variation in the harvester width and thickness, arterial contractility, and pulse rate is investigated. Moreover, potential application of the harvester as a chronic, implantable and real-time Blood pressure sensor is considered. Energy harvested via this mechanism will also have applications in long-term, implantable Brain Micro-stimulation.
Lanthanide Ionization Energies and the Sub-Shell Break. Part 2. The Third and Fourth Ionization Energies
Authors: Johnson David A. , Nelson Peter G.
Published: March 2017

By interpolating a 4fq6s → 4fq7s transition within the sequence f1 → f14 rather than between f0 and f14, revised third and fourth ionization energies of the lanthanides have been obtained. The revised values, together with the second ionization energies calculated in a previous paper, are used to calculate values of the standard enthalpies of formation of the gaseous tripositive ions, ΔfHƟ(M3+,g), and of the lattice and hydration enthalpies of some lanthanide compounds and ions in the trivalent and tetravalent states. The displacements of f0 values from nearly smooth f1 → f14 variations exceed 30 kJ mol−1 and indicate substantial subshell breaks.
Modified Laplace-Beltrami quantization of natural Hamiltonian systems with quadratic constants of motion
Authors: Chanu Claudia Maria , Degiovanni Luca , Rastelli Giovanni
Published: March 2017

It is natural to investigate if the quantization of integrable or superintegrable classical Hamiltonian systems is still integrable or superintegrable. We study here this problem in the case of natural Hamiltonians with constants of motion quadratic in the momenta. The procedure of quantization here considered transforms the Hamiltonian into the Laplace-Beltrami operator plus a scalar potential. In order to transform the constants of motion into symmetry operators of the quantum Hamiltonian, additional scalar potentials, known as quantum corrections, must be introduced, depending on the Riemannian structure of the manifold. We give here a complete geometric characterization of the quantum corrections necessary for the case considered. In particular, Stäckel systems are studied in detail. Examples in conformally and non-conformally flat manifolds are given.
Design of a tuned mass damper for high quality factor suspension modes in Advanced LIGO
Authors: Robertson N. A. , Fritschel P. , Shapiro B. , Torrie C. I. , Evans M.
Published: March 2017

We discuss the requirements, design, and performance of a tuned mass damper which we have developed to damp the highest frequency pendulum modes of the quadruple suspensions which support the test masses in the two advanced detectors of the Laser Interferometric Gravitational-Wave Observatory. The design has to meet the requirements on mass, size, and level of damping to avoid unduly compromising the suspension thermal noise performance and to allow retrofitting of the dampers to the suspensions with minimal changes to the existing suspensions. We have produced a design satisfying our requirements which can reduce the quality factor of these modes from ∼500 000 to less than 10 000, reducing the time taken for the modes to damp down from several hours to a few minutes or less.
Domain-wall conduction in AFM-written domain patterns in ion-sliced LiNbO3 films
Authors: Volk T. R. , Gainutdinov R. V. , Zhang H. H.
Published: March 2017

We report on the static conduction at domain walls (DWs) in stable domain gratings written by dc-AFM-tip voltages in thin (300–500–nm–thick) ion-sliced LiNbO3 films embedded to SiO2/LiNbO3 substrates. Steady currents were found at DWs by conductive atomic force microscopy. The currents at DWs are larger than those in switched and unswitched domains not less than by five orders of magnitude. The current–voltage characteristics at DWs differ fundamentally from the I-U curves in switched domains. Piezoelectric hysteresis loops Hf(Utip) measured over written gratings indicate that a contribution from the domain motion to the currents at DWs can be neglected. The scope of data obtained permits us to relate these currents unambiguously to the domain-wall conduction (DWC). DWC persists during observation times of about several months, i.e., its steadiness is determined by the stability of written domains.
Interaction between shock layer and viscous fingering in a Langmuir adsorbed solute
Authors: Rana Chinar , Mishra Manoranjan
Published: March 2017

The nonlinear evolution of the interface between miscible fluids in porous media exhibits different spatiotemporal patterns. The understanding of the physical mechanism behind these patterns is relevant in a wide variety of physicochemical processes. The displacement of a high viscous fluid by a less viscous one in uniform porous medium results in classical viscous fingering (VF) instability. We find that the nonlinear Langmuir-type adsorption of the solute, dissolved in the displacing fluid, leading to the formation of a shock layer can alter the fingering dynamics. The influence of the shock layer on the evolving instability is examined by numerical simulations. Of particular interest are the formation of the shock layer and its impact on the onset of viscous fingering. In this paper, we reveal a critical mechanism of Langmuir-type adsorption that plays a vital role in the speed up of instability. We further infer that by controlling the non-linear adsorption parameter and viscosity contrast of the fluids, the shock layer either ceases to exist or it can be suppressed with VF instability. Hence, the Langmuir adsorption is identified as a strategy to manipulate the instability in a system involving porous media flows.
Trace explosives sensor testbed (TESTbed)
Authors: Collins Greg E. , Malito Michael P. , Tamanaha Cy R. , Hammond Mark H. , Giordano Braden C. , Lubrano Adam L. , Field Christopher R. , Rogers Duane A. , Jeffries Russell A. , Colton Richard J. , Rose-Pehrsson Susan L.
Published: March 2017

A novel vapor delivery testbed, referred to as the Trace Explosives Sensor Testbed, or TESTbed, is demonstrated that is amenable to both high- and low-volatility explosives vapors including nitromethane, nitroglycerine, ethylene glycol dinitrate, triacetone triperoxide, 2,4,6-trinitrotoluene, pentaerythritol tetranitrate, and hexahydro-1,3,5-trinitro-1,3,5-triazine. The TESTbed incorporates a six-port dual-line manifold system allowing for rapid actuation between a dedicated clean air source and a trace explosives vapor source. Explosives and explosives-related vapors can be sourced through a number of means including gas cylinders, permeation tube ovens, dynamic headspace chambers, and a Pneumatically Modulated Liquid Delivery System coupled to a perfluoroalkoxy total-consumption microflow nebulizer. Key features of the TESTbed include continuous and pulseless control of trace vapor concentrations with wide dynamic range of concentration generation, six sampling ports with reproducible vapor profile outputs, limited low-volatility explosives adsorption to the manifold surface, temperature and humidity control of the vapor stream, and a graphical user interface for system operation and testing protocol implementation.
Analytical formulation for the dielectric tensor and field equations of the inhomogeneous drift plasma cylinder in rotating magnetic field
Authors: Hajijamali-Arani Zeinab , Jazi Bahram
Published: March 2017

In this procedure, the fundamental electromagnetic equations and fluid equations in a cylindrical coordinate system for a new drift plasma configuration have been analyzed. The system is a long nonhomogeneous drift plasma column, which is imbedded in a uniform transverse magnetic field rotating about the symmetric axis of the system. The elements of the dielectric permittivity tensor are obtained for a pattern propagating in an arbitrary direction, and coupling equations of fields will be derived. It will be observed that the time variable dielectric tensor can be written as non-operational Hermitian and pure spatial operational parts which satisfy the limiting special cases.
Predicting rotation for ITER via studies of intrinsic torque and momentum transport in DIII-D
Authors: Chrystal C. , Grierson B. A. , Staebler G. M. , Petty C. C. , Solomon W. M. , deGrassie J. S. , Burrell K. H. , Tala T. , Salmi A.
Published: March 2017

Experiments at the DIII-D tokamak have used dimensionless parameter scans to investigate the dependencies of intrinsic torque and momentum transport in order to inform a prediction of the rotation profile in ITER. Measurements of intrinsic torque profiles and momentum confinement time in dimensionless parameter scans of normalized gyroradius and collisionality are used to predict the amount of intrinsic rotation in the pedestal of ITER. Additional scans of Te/Ti and safety factor are used to determine the accuracy of momentum flux predictions of the quasi-linear gyrokinetic code TGLF. In these scans, applications of modulated torque are used to measure the incremental momentum diffusivity, and results are consistent with the E×B shear suppression of turbulent transport. These incremental transport measurements are also compared with the TGLF results. In order to form a prediction of the rotation profile for ITER, the pedestal prediction is used as a boundary condition to a simulation that uses TGLF to determine the transport in the core of the plasma. The predicted rotation is ≈20 krad/s in the core, lower than in many current tokamak operating scenarios. TGLF predictions show that this rotation is still significant enough to have a strong effect on confinement via E×B shear.
The two-parametric scaling and new temporal asymptotic of survival probability of diffusing particle in the medium with traps
Authors: Arkhincheev V. E.
Published: March 2017

The new asymptotic behavior of the survival probability of particles in a medium with absorbing traps in an electric field has been established in two ways—by using the scaling approach and by the direct solution of the diffusion equation in the field. It has shown that at long times, this drift mechanism leads to a new temporal behavior of the survival probability of particles in a medium with absorbing traps.
Nonlocal magnon spin transport in NiFe2O4 thin films
Authors: Shan J. , Bougiatioti P. , Liang L. , Reiss G. , Kuschel T. , van Wees B. J.
Published: March 2017

We report magnon spin transport in nickel ferrite platinum (Pt)/(NiFe2O4, NFO) bilayer systems at room temperature. A nonlocal geometry is employed, where the magnons are excited by the spin Hall effect or by the Joule heating induced spin Seebeck effect at the Pt injector and detected at a certain distance away by the inverse spin Hall effect at the Pt detector. The dependence of the nonlocal magnon spin signals as a function of the magnetic field is closely related to the NFO magnetization behavior. In contrast, we observe that the magnetoresistance measured locally at the Pt injector does not show a clear relationship with the average NFO magnetization. We obtain a magnon spin relaxation length of 3.1 ± 0.2 μm in the investigated NFO samples.
Communication: VSCF/VCI vibrational spectroscopy of H7O3+ and H9O4+ using high-level, many-body potential energy surface and dipole moment surfaces
Authors: Yu Qi , Bowman Joel M.
Published: March 2017

The vibrational spectra of protonated water clusters continue to be of great interest and a significant challenge to theory. We report high-level, coupled-mode anharmonic (VSCF/VCI) calculations of vibrational spectra of two protonated water clusters, H7O3+ and H9O4+, using the Watson Hamiltonian and new full-dimensional, high-level many-body potential energy and dipole moment surfaces. These many-body representations are first validated against direct CCSD(T)-F12b/aug-cc-pVTZ calculations of the double-harmonic spectra of these clusters. Then they are used with a 4-mode representation of the potential and 18 coupled modes to obtain the anharmonic coupled-mode spectra of these clusters. The calculated spectra agree well with recent Ar-tagged action spectra. In the case of H9O4+, a “side-by-side” comparison shows a very good agreement with virtually every experimental feature.
The effect of dairy farm intensification on farm operation, economics and risk: a marginal analysis
Authors: Anderson W. J. , Ridler B. J.
Published: March 2017

Recent intensification of New Zealand dairy farms appears to be premised on both increased production and milksolid (MS) price covering the increased capital and running costs resulting from intensification. The present paper examined the effect of intensification on production and profitability of a self-contained pasture-fed 330-cow dairy farm (DairyNZ System 1). A resource-allocation model analysed increases in the farm herd from 330 cows through to 375, 450, 525, 600 or 700 cows (DairyNZ System 5). Each discrete additional capital investment altered the income and farm working expenses. There were two options, namely constant average per-cow production or increased average per-cow production. Each herd-size scenario was run for prices ranging from NZ$4.20 to NZ$10/kg MS, so as to identify which level economically justified the intensification and to estimate risk, taken as rate of change in profit due to price change. It was found that for constant per-cow production, System 2 and System 3 scenarios were more profitable but slightly riskier than was System 1 at above NZ$4.20/kg MS. System 4 was less profitable than Systems 1–3 at less than NZ$7/kg MS. At less than NZ$10/kg MS, System 5 was the least profitable and the riskiest scenario. Where per-cow production increased, Systems 2–4 were more profitable and marginally riskier than was System 1. System 5 was more profitable than System 1 at over NZ$7/kg MS, but never as profitable as System 4. System 5 was the riskiest scenario. The model can provide a means of evaluating the effects of intensification under future milk-price scenarios.