CISS effect: Magnetocurrent-voltage characteristics with Coulomb interactions. II.

One of the manifestations of chirality-induced spin selectivity is the appearance of a magnetocurrent. Magnetocurrent is defined as the difference between the charge currents at finite bias in a two terminal device for opposite magnetizations of one of the leads. In experiments on chiral molecules assembled in monolayers the magnetocurrent is dominantly odd in bias voltage, while theory often yields an even one. From theory it is known that the spin-orbit coupling and chirality of the molecule can only generate a finite magnetocurrent in the presence of interactions, either of the electrons with vibrational modes or among themselves, through the Coulomb interaction. Here we analytically show that the magnetocurrent in bipartite-chiral structures mediated through Coulomb interactions is exactly even in the wide band limit and exactly odd for semi-infinite leads due to the bipartite lattice symmetry of the Green's function. Our numerical results confirm these analytical findings.

Clinical performance of two new, fully integrated molecular platforms used for HIV-1, HBV and HCV viral load analysis, the NeuMoDx 288 and the Alinity m.

BACKGROUND: Viral load (VL) determination in patients with human immunodeficiency virus type 1 (HIV-1), hepatitis B virus (HBV) and hepatitis C virus (HCV) is essential for proper patient management and follow-up. New molecular platforms have been developed to fully automate these diagnostic assays. OBJECTIVE: Evaluation of the clinical performance of HIV-1, HBV and HCV VL assays on the Alinity m (Abbott) and NeuMoDx (Qiagen) molecular platforms. METHOD: Test panels of the three viruses have been compiled of 100 plasma and/or serum samples per target containing non-detectable, non-quantifiable and quantifiable VLs. All samples were retrospectively tested on the Alinity m and NeuMoDx platforms according to manufacturers' instructions. RESULTS: A total of 74, 86 and 66 samples with valid results for both platforms were included in the HIV-1, HBV and HCV analysis respectively. Overall qualitative agreement of the assays on both platforms was 78% for HIV-1, 93% for HBV and 100% for HCV. Quantitative agreement (less than 0.5 log difference) was shown to be 68% for HIV-1, 68% for HBV and 94% for HCV. CONCLUSION: The Alinity m and NeuMoDx HCV assay have a comparable performance. Quantification differences in the HIV-1 assay were mostly apparent in the lower VLs and under-quantification of the NeuMoDx HBV assay was observed.

Evaluation of the sample-to-result, random access NeuMoDx platform for viral load testing of Cytomegalovirus and Epstein Barr virus in clinical specimens.

BACKGROUND: The detection and follow up of cytomegalovirus (CMV) and Epstein-Barr virus (EBV) viral loads (VL) are crucial in the management of immunocompromised patients. Recently, molecular CE-IVD assays for detection and quantification of CMV and EBV have been launched for use on the random-access and sample-to-result NeuMoDx 96 and 288 platforms (Qiagen). OBJECTIVE: Evaluating the qualitative and quantitative performance of the NeuMoDx CMV and EBV assays in clinical specimens compared to a lab developed tests (LDT) and the CE-IVD assays on the Abbott m2000 system. METHOD: Both a prospective and a retrospective panel, compiled of non-detectable (ND), non-quantifiable (NQ) and quantifiable VLs in plasma samples have been evaluated for both CMV and EBV: NeuMoDx versus LDT and NeuMoDx versus Abbott m2000. Quantitative agreement was determined for samples with a quantifiable VL on both systems. RESULTS: Qualitative and quantitative agreement between the NeuMoDx and LUMC's LDT CMV assays was 88%. Qualitative agreement between the NeuMoDx and Abbott m2000 CMV assays was 92% and quantitative agreement was 87%. Qualitative and quantitative agreement between the NeuMoDx and the LDT EBV assays was 87%. Qualitative agreement between the NeuMoDx and Abbott m2000 EBV assays was 91% and quantitative agreement was 0%. CONCLUSION: These data show that the NeuMoDx assays are suitable for both detection and quantification of CMV and EBV in a medium- to high throughput diagnostic setting, but that differences in sensitivity and quantification (for EBV, NeuMoDx versus Abbott m2000) warrant an extensive transition period when using the respective assays for following VL in patient samples.

Interfacial rheology of model particles at liquid interfaces and its relation to (bicontinuous) Pickering emulsions.

Interface-dominated materials are commonly encountered in both science and technology, and typical examples include foams and emulsions. Conventionally stabilised by surfactants, emulsions can also be stabilised by micron-sized particles. These so-called Pickering-Ramsden (PR) emulsions have received substantial interest, as they are model arrested systems, rather ubiquitous in industry and promising templates for advanced materials. The mechanical properties of the particle-laden liquid-liquid interface, probed via interfacial rheology, have been shown to play an important role in the formation and stability of PR emulsions. However, the morphological processes which control the formation of emulsions and foams in mixing devices, such as deformation, break-up, and coalescence, are complex and diverse, making it difficult to identify the precise role of the interfacial rheological properties. Interestingly, the role of interfacial rheology in the stability of bicontinuous PR emulsions (bijels) has been virtually unexplored, even though the phase separation process which leads to the formation of these systems is relatively simple and the interfacial deformation processes can be better conceptualised. Hence, the aims of this topical review are twofold. First, we review the existing literature on the interfacial rheology of particle-laden liquid interfaces in rheometrical flows, focussing mainly on model latex suspensions consisting of polystyrene particles carrying sulfate groups, which have been most extensively studied to date. The goal of this part of the review is to identify the generic features of the rheology of such systems. Secondly, we will discuss the relevance of these results to the formation and stability of PR emulsions and bijels.

Transport gap renormalization at a metal-molecule interface using DFT-NEGF and spin unrestricted calculations.

A method is presented for predicting one-particle energies for a molecule in a junction with one metal electrode, using density functional theory methods. In contrast to previous studies, in which restricted spin configurations were analyzed, we take spin polarization into account. Furthermore, in addition to junctions in which the molecule is weakly coupled, our method is also capable of describing junctions in which the molecule is chemisorbed to the metal contact. We implemented a fully self-consistent scissor operator to correct the highest occupied molecular orbital-lowest unoccupied molecular orbital gap in transport calculations for single molecule junctions. We present results for various systems and compare our results with those obtained by other groups.

Electronic components embedded in a single graphene nanoribbon.

The use of graphene in electronic devices requires a band gap, which can be achieved by creating nanostructures such as graphene nanoribbons. A wide variety of atomically precise graphene nanoribbons can be prepared through on-surface synthesis, bringing the concept of graphene nanoribbon electronics closer to reality. For future applications it is beneficial to integrate contacts and more functionality directly into single ribbons by using heterostructures. Here, we use the on-surface synthesis approach to fabricate a metal-semiconductor junction and a tunnel barrier in a single graphene nanoribbon consisting of 5- and 7-atom wide segments. We characterize the atomic scale geometry and electronic structure by combined atomic force microscopy, scanning tunneling microscopy, and conductance measurements complemented by density functional theory and transport calculations. These junctions are relevant for developing contacts in all-graphene nanoribbon devices and creating diodes and transistors, and act as a first step toward complete electronic devices built into a single graphene nanoribbon.Adding functional electronic components to graphene nanoribbons requires precise control over their atomic structure. Here, the authors use a bottom-up approach to build a metal-semiconductor junction and a tunnel barrier directly into a single graphene nanoribbon, an exciting development for graphene-based electronic devices.

3D quantitative breast ultrasound analysis for differentiating fibroadenomas and carcinomas smaller than 1cm.

PURPOSE: In (3D) ultrasound, accurate discrimination of small solid masses is difficult, resulting in a high frequency of biopsies for benign lesions. In this study, we investigate whether 3D quantitative breast ultrasound (3DQBUS) analysis can be used for improving non-invasive discrimination between benign and malignant lesions. METHODS AND MATERIALS: 3D US studies of 112 biopsied solid breast lesions (size <1cm), were included (34 fibroadenomas and 78 invasive ductal carcinomas). The lesions were manually delineated and, based on sonographic criteria used by radiologists, 3 regions of interest were defined in 3D for analysis: ROI (ellipsoid covering the inside of the lesion), PER (peritumoural surrounding: 0.5mm around the lesion), and POS (posterior-tumoural acoustic phenomena: region below the lesion with the same size as delineated for the lesion). After automatic gain correction (AGC), the mean and standard deviation of the echo level within the regions were calculated. For the ROI and POS also the residual attenuation coefficient was estimated in decibel per cm [dB/cm]. The resulting eight features were used for classification of the lesions by a logistic regression analysis. The classification accuracy was evaluated by leave-one-out cross-validation. Receiver operating characteristic (ROC) curves were constructed to assess the performance of the classification. All lesions were delineated by two readers and results were compared to assess the effect of the manual delineation. RESULTS: The area under the ROC curve was 0.86 for both readers. At 100% sensitivity, a specificity of 26% and 50% was achieved for reader 1 and 2, respectively. Inter-reader variability in lesion delineation was marginal and did not affect the accuracy of the technique. The area under the ROC curve of 0.86 was reached for the second reader when the results of the first reader were used as training set yielding a sensitivity of 100% and a specificity of 40%. Consequently, 3DQBUS would have achieved a 40% reduction in biopsies for benign lesions for reader 2, without a decrease in sensitivity. CONCLUSION: This study shows that 3DQBUS is a promising technique to classify suspicious breast lesions as benign, potentially preventing unnecessary biopsies.

Image effects in transport at metal-molecule interfaces.

We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the electrodes as charge is added to and removed from the molecule. For this, we use the charge distributions of the molecule between two metal electrodes in several charge states, rather than in gas phase, as obtained from a density-functional theory-based transport code. This enables us to efficiently model level shifts and gap renormalization caused by image-charge effects, which are essential for understanding molecular transport experiments. We apply the method to benzene di-amine molecules and compare our results with the standard approach based on gas phase charges. Finally, we give a detailed account of the application of our approach to porphyrin-derivative devices recently studied experimentally by Perrin et al. [Nat. Nanotechnol. 8, 282 (2013)], which demonstrates the importance of accounting for image-charge effects when modeling transport through molecular junctions.

Particle-size effects in the formation of bicontinuous Pickering emulsions.

We demonstrate that the formation of bicontinuous emulsions stabilized by interfacial particles (bijels) is more robust when nanoparticles rather than microparticles are used. Emulsification via spinodal demixing in the presence of nearly neutrally wetting particles is induced by rapid heating. Using confocal microscopy, we show that nanospheres allow successful bijel formation at heating rates two orders of magnitude slower than is possible with microspheres. In order to explain our results, we introduce the concept of mechanical leeway, i.e., nanoparticles benefit from a smaller driving force towards disruptive curvature. Finally, we suggest that leeway mechanisms may benefit any formulation in which challenges arise due to tight restrictions on a pivotal parameter, but where the restrictions can be relaxed by rationally changing the value of a more accessible parameter.

Adiabatic and non-adiabatic charge pumping in a single-level molecular motor.

We propose a design for realizing quantum charge pump based on a recent proposal for a molecular motor (Seldenthuis J S et al 2010 ACS Nano 4 6681). Our design is based on the presence of a moiety with a permanent dipole moment which can rotate, thereby modulating the couplings to metallic contacts at both ends of the molecule. Using the non-equilibrium Keldysh Green's function formalism (NEGF), we show that our design indeed generates a pump current. In the non-interacting pump, the variation of frequency from adiabatic to non-adiabatic regime, can be used to control the direction as well as the amplitude of the average current. The effect of Coulomb interaction is considered within the first- and the second- order perturbation. The numerical implementation of the scheme is quite demanding, and we develop an analytical approximation to obtain a speed-up giving results within a reasonable time. We find that the amplitude of the average pumped current can be controlled by both the driving frequency and the Coulomb interaction. The direction of of pumped current is shown to be determined by the phase difference between left and right anchoring groups.

Interference enhanced thermoelectricity in quinoid type structures.

Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelectric response of a series of molecules featuring a quinoid core using density functional theory, as well as a semi-empirical interacting model Hamiltonian describing the π-system of the molecule which we treat in the GW approximation. Molecules with a quinoid type structure are shown to have two distinct destructive QI features close to the frontier orbital energies. These manifest themselves as two dips in the transmission, that remain separated, even when either electron donating or withdrawing side groups are added. We find that the position of the dips in the transmission and the frontier molecular levels can be chemically controlled by varying the electron donating or withdrawing character of the side groups as well as the conjugation length inside the molecule. This feature results in a very high thermoelectric power factor S(2)G and figure of merit ZT, where S is the Seebeck coefficient, making quinoid type molecules potential candidates for efficient thermoelectric devices.

The relationship between parenting, family interaction and childhood dental caries: a case-control study.

The aim of this case-control study was to explore the relationship between parenting practices, parent-child interaction and childhood dental caries, using a sample of 5-8-year old children from the Netherlands. Cases were defined as children with four or more decayed, missing or filled teeth and controls were caries free. Cases (n = 28) and controls (n = 26) were recruited from a referral centre for paediatric dental care and a general dental practice, respectively. Parenting practices and parent-child interactions of the child's primary caregiver were observed using Structured Interaction Tasks and subsequently rated on seven dimensions: positive involvement, encouragement, problem-solving, discipline, monitoring, coercion and interpersonal atmosphere. All Structured Interaction Tasks were videotaped, and coded by trained and calibrated observers blind to the dental condition. Differences in parenting dimensions between cases and controls were analysed using multivariate analysis of variance, independent samples T-tests, χ(2)-tests and multiple logistic regression analyses. Controls had significantly higher scores on the dimensions positive involvement, encouragement, problem-solving and interpersonal atmosphere, compared to cases. Parents of controls were also less likely to show coercive behaviours. These associations remained statistically significant after adjustment for the mother's education level, tooth brushing frequency and the frequency of consuming sugary foods and drinks, except for coercion. There was no significant difference in discipline between cases and controls. In conclusion, this case-control study found a significant relationship between parenting practices, parent-child interaction quality and childhood dental caries. Our findings suggest that parenting practices may be an important factor to consider in caries preventive programs.

Applicability of the wide-band limit in DFT-based molecular transport calculations.

Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the electrodes. For the most popular metals used in experiments, such as gold, the wide-band limit (WBL) is a particularly efficient choice. In this paper, we investigate the performance of different WBL schemes relative to more sophisticated approaches including the fully self-consistent non-equilibrium Green's function method. We find reasonably good agreement between all schemes for systems in which the molecule (and not the metal-molecule interface) dominates the transport properties. Moreover, our implementation of the WBL requires negligible computational effort compared to the ground-state density-functional theory calculation of a molecular junction. We also present a new approximate but efficient scheme for calculating transport with a finite bias. Provided the voltage drop occurs primarily inside the molecule, this method provides results in reasonable agreement with fully self-consistent calculations.

Cardiac device infections are associated with a significant mortality risk.

BACKGROUND: Cardiac device infections (CDIs) are a serious complication associated with the implantation of cardiac rhythm devices. However, the effect of CDI on the subsequent risk of mortality is unknown. OBJECTIVE: To assess the prognostic importance of CDI in recipients of implantable cardioverter-defibrillator and cardiac resynchronization therapy - defibrillator. METHODS: All patients who received their initial implantable cardioverter-defibrillator/cardiac resynchronization therapy - defibrillator between January 2000 and September 2009 were included. During follow-up, the occurrence of CDI and all-cause mortality were noted. The prognostic importance of the first CDI on mortality was assessed by modeling CDI as a time-dependent covariate in the Cox proportional hazards model. RESULTS: A total of 2476 patients (79% men; mean age 62 ± 13 years) were included in this analysis. During follow-up, CDI occurred in 64 (2.6%) patients. The 1-year mortality following first CDI was 16.9% (95% confidence interval 6.7%-27.1%). Experiencing the first CDI was associated with a 1.9-fold (hazard ratio 1.87; 95% confidence interval 1.07-3.26) increased risk of mortality compared to patients who did not experience CDI. After controlling for possible confounders, this increased to a 2.4-fold (hazard ratio 2.40; 95% confidence interval 1.35-4.28) increased risk of mortality. CONCLUSIONS: In a large cohort of patients who receive implantable cardioverter-defibrillator/cardiac resynchronization therapy - defibrillator after their initial implant, the 3-year incidence of CDI was 2.6%. The occurrence of CDI was associated with substantial 1-year mortality, and patients experiencing CDI had a more than 2-fold increased risk of mortality compared with patients who remained free from CDI.

Abnormal two-dimensional strain echocardiography findings in children with congenital valvar aortic stenosis.

PURPOSE: Congenital valvar aortic stenosis (VAS) causes a pressure overload to the left ventricle. In the clinical setting, the severity of stenosis is graded by the pressure drop over the stenotic valve (pressure gradient). This parameter is dependent on the hemodynamic status and does not provide information regarding myocardial performance. This study was undertaken to reveal the potential of two-dimensional strain echocardiography (2DSTE) for the detection of myocardial functional changes due to congenital VAS in children. MATERIALS AND METHODS: A total of 86 patients (aged from birth to 18 years) with various degrees of isolated congenital VAS were enrolled in this study. None of the patients had undergone any form of surgical or balloon intervention. 139 healthy children served as a control group. Two-dimensional cine-loop recordings of apical 4-chamber, mid-cavity short-axis and basal short-axis views were digitally stored for off-line analysis. Longitudinal, circumferential and radial peak systolic strain and strain rate values were determined as well as the time to peak systolic strain (T2P). Two-way analysis of variance was performed to assess the relationship between VAS severity and 2DSTE parameters. RESULTS: In all patients conventional echocardiographic findings did not indicate systolic left ventricular dysfunction. All strain parameters of the control group were significantly different from those of VAS patients. There was a statistically significant, inverse relationship between global peak systolic strain parameters in all three directions and the degree of VAS (p < 0.05). Local peak systolic strain (rate) in the interventricular septum was most affected. T 2P increased significantly with VAS severity (p < 0.05). The decline in LV longitudinal systolic performance preceded that in other directions. CONCLUSION: 2DSTE detects alterations in myocardial function in children diagnosed with congenital VAS, whose conventional echocardiographic findings did not indicate ventricular systolic dysfunction.

In situ transmission electron microscopy imaging of grain growth in a platinum nanobridge induced by electric current annealing.

We report an in situ transmission electron microscopy (TEM) imaging of grain growth in a Pt nanobridge induced by a high electric current density. The change in morphology at the nanoscale was recorded in real time together with the electrical characterization of the Pt nanobridge. We find a drop in the differential resistance as the voltage across the bridge is increased; TEM inspection shows that this coincides with thermally induced grain growth, indicating that a reduction of grain boundary scattering is the cause of the resistance decrease.

Dynamics of hard sphere suspensions using dynamic light scattering and X-ray photon correlation spectroscopy: dynamics and scaling of the intermediate scattering function.

Intermediate scattering functions are measured for colloidal hard sphere systems using both dynamic light scattering and x-ray photon correlation spectroscopy. We compare the techniques, and discuss the advantages and disadvantages of each. Both techniques agree in the overlapping range of scattering vectors. We investigate the scaling behavior found by Segré and Pusey [Phys. Rev. Lett. 77, 771 (1996)] but challenged by Lurio et al. [Phys. Rev. Lett. 84, 785 (2000)]. We observe a scaling behavior over several decades in time but not in the long-time regime. Moreover, we do not observe long-time diffusive regimes at scattering vectors away from the peak of the structure factor and so question the existence of long-time diffusion coefficients at these scattering vectors.

Improvements in 25 Years of Implantable Cardioverter Defibrillator Therapy.

In 1980, Dr. Michel Mirowski and his team inserted the first implantable cardioverter defibrillator (ICD) in a patient. Initially, ICD therapy was not widely accepted, and many physicians actually considered this therapy unethical. Large secondary and primary prevention trials, demonstrating a beneficial effect of ICD therapy in selected patients not only on arrhythmic death but also on all-cause mortality, stimulated a rapid growth in the number of implants and increased patient's and physician's acceptance. Improvements in size and weight, arrhythmia discrimination capabilities, battery technology, shock waveform and output, monitoring capabilities and defibrillator electrode technology eventually resulted in the current large number of yearly implants. Today, almost 40 years after the conception of the ICD and 25 years after the first human implant, ICD therapy is the treatment of choice for patients at risk for life-threatening arrhythmias either as secondary or primary prevention. Furthermore, with the more recent addition of resynchronisation therapy to standard ICD therapy, it became possible to treat selected patients with advanced symptoms of heart failure and to lower the risk of sudden death.

Fluids density functional theory studies of supramolecular polymers at a hard surface.

We have applied a fluids density functional theory based on that of Yu and Wu [J. Chem. Phys. 116, 7094 (2002)] to treat reversible supramolecular polymers near a hard surface. This approach combines a hard-sphere fluids density functional theory with the first-order thermodynamic perturbation theory of Wertheim. The supramolecular polymers are represented in the theory by hard-spheres with two associating sites. We explore the effects of the bonding scheme, monomer concentration, and association energy upon the equilibrium chain sizes and the depletion lengths. This study is performed on simple systems containing two-site monomers and binary mixtures of two-site monomers combined with end stopper monomers which have only a single association site. Our model has correct behavior in the dilute and overlap regimes and the bulk results can be easily connected to simpler random-flight models. We find that there is a nonmonotonic behavior of the depletion length of the polymers as a function of concentration and that this depletion length can be controlled through the concentration of end stoppers. These results are applicable to the study of colloidal dispersions in supramolecular polymer solutions.

Noninvasive detection of hepatic lipidosis in dairy cows with calibrated ultrasonographic image analysis.

The aim was to test the accuracy of calibrated digital analysis of ultrasonographic hepatic images for diagnosing fatty liver in dairy cows. Digital analysis was performed by means of a novel method, computer-aided ultrasound diagnosis (CAUS), previously published by the authors. This method implies a set of pre- and postprocessing steps to normalize and correct the transcutaneous ultrasonographic images. Transcutaneous hepatic ultrasonography was performed before surgical correction on 151 German Holstein dairy cows (mean +/- standard error of the means; body weight: 571+/-7 kg; age: 4.9+/-0.2 yr; DIM: 35+/-5) with left-sided abomasal displacement. Concentration of triacylglycerol (TAG) was biochemically determined in liver samples collected via biopsy and values were considered the gold standard to which ultrasound estimates were compared. According to histopathologic examination of biopsies, none of the cows suffered from hepatic disorders other than hepatic lipidosis. Hepatic TAG concentrations ranged from 4.6 to 292.4 mg/g of liver fresh weight (FW). High correlations were found between the hepatic TAG and mean echo level (r=0.59) and residual attenuation (ResAtt; r=0.80) obtained in ultrasonographic imaging. High correlation existed between ResAtt and mean echo level (r=0.76). The 151 studied cows were split randomly into a training set of 76 cows and a test set of 75 cows. Based on the data from the training set, ResAtt was statistically selected by means of stepwise multiple regression analysis for hepatic TAG prediction (R(2)=0.69). Then, using the predicted TAG data of the test set, receiver operating characteristic analysis was performed to summarize the accuracy and predictive potential of the differentiation between various measured hepatic TAG values, based on TAG predicted from the regression formula. The area under the curve values of the receiver operating characteristic based on the regression equation were 0.94 (<50 vs. >or=50mg of TAG/g of FW), 0.83 (<100 vs. >or=100mg of TAG/g of FW), and 0.97 (<50 vs. >or=100mg of TAG/g of FW). The CAUS methodology and software for digitally analyzing liver ultrasonographic images is considered feasible for noninvasive screening of fatty liver in dairy herd health programs. Using the single parameter linear regression equation might be ideal for practical applications.