Boltzmann bias grand canonical Monte Carlo

We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method to path integral simulations and use it to calculate the isotherm of adsorption of hydrogen isotopes in narrow carbon nanotubes (2D confinement) and slit pores (1D confinement) at the temperatures of 20 K and 77 K, discussing its efficiency by comparison to the standard path integral grand canonical Monte Carlo algorithm. We use this algorithm to perform multicomponent simulations in order to calculate the hydrogen isotope selectivity for adsorption in narrow carbon nanotubes and slit pores at finite pressures. The algorithm described here can be applied to the study of adsorption of real oligomers and polymers in narrow pores and channels.Comment: 12 pages, 6 figures. Accepted for publication in The Journal of Chemical Physic

Path-integral calculation of the third virial coefficient of quantum gases at low temperatures

We derive path-integral expressions for the second and third virial coefficients of monatomic quantum gases. Unlike previous work that considered only Boltzmann statistics, we include exchange effects (Bose-Einstein or Fermi-Dirac statistics). We use state-of-the-art pair and three-body potentials to calculate the third virial coefficient of 3He and 4He in the temperature range 2.6-24.5561 K. We obtain uncertainties smaller than those of the limited experimental data. Inclusion of exchange effects is necessary to obtain accurate results below about 7 K.Comment: The following article has been accepted by The Journal of Chemical Physics. After it is published, it will be found at http://jcp.aip.org/ Version 2 includes the corrections detailed in the Erratu

Predictor Analysis in Radiofrequency Ablation of Benign Thyroid Nodules: A Single Center Experience

PURPOSE: To confirm the efficacy of ultrasound (US) guided radiofrequency ablation (RFA) in the treatment of benign thyroid nodules, we evaluated as primary outcome the technical efficacy and clinical success in a single center dataset. The secondary outcome was to find a correlation between nodules’ pre-treatment features and volume reduction rate (VRR) ≥75% at 12 months after RFA and during follow-up period. METHODS: This retrospective study included 119 consecutive patients (99 females, 20 males, 51.5 ± 14.4 years) with benign thyroid nodules treated in our hospital between October 2014 and December 2018 with a mean follow-up of 26.8 months (range 3–48). Clinical and US features before and after RFA were evaluated by a US examination at 1, 3, 6, 12 months and annually thereafter up to 48 months. RESULTS: The median pre-treatment volume was 22.4 ml; after RFA we observed a statistically significant volume reduction from the first month (11.7 ml) to the last follow-up (p 22.4 ml (HR 0.54, p 0.036) were found to be independent positive and negative predictors of VRR ≥75% respectively. One-month post RFA VRR ≥50% represented the best positive predictor of technical success. CONCLUSIONS: This study confirmed the efficacy of RFA in the treatment of benign thyroid nodules. In particular we show that by selecting macrocystic nodules smaller than 22.4 ml better long-term response can be achieved, which is predicted by an early shrinkage of the nodule

Thyroid ultrasonography reporting: consensus of Italian Thyroid Association (AIT), Italian Society of Endocrinology (SIE), Italian Society of Ultrasonography in Medicine and Biology (SIUMB) and Ultrasound Chapter of Italian Society of Medical Radiology (SIRM)

Thyroid ultrasonography (US) is the gold standard for thyroid imaging and its widespread use is due to an optimal spatial resolution for superficial anatomic structures, a low cost and the lack of health risks. Thyroid US is a pivotal tool for the diagnosis and follow-up of autoimmune thyroid diseases, for assessing nodule size and echostructure and defining the risk of malignancy in thyroid nodules. The main limitation of US is the poor reproducibility, due to the variable experience of the operators and the different performance and settings of the equipments. Aim of this consensus statement is to standardize the report of thyroid US through the definition of common minimum requirements and a correct terminology. US patterns of autoimmune thyroid diseases are defined. US signs of malignancy in thyroid nodules are classified and scored in each nodule. We also propose a simplified nodule risk stratification, based on the predictive value of each US sign, classified and scored according to the strength of association with malignancy, but also to the estimated reproducibility among different operators

Instantaneous Normal Mode analysis of liquid HF

We present an Instantaneous Normal Modes analysis of liquid HF aimed to clarify the origin of peculiar dynamical properties which are supposed to stem from the arrangement of molecules in linear hydrogen-bonded network. The present study shows that this approach is an unique tool for the understanding of the spectral features revealed in the analysis of both single molecule and collective quantities. For the system under investigation we demonstrate the relevance of hydrogen-bonding ``stretching'' and fast librational motion in the interpretation of these features.Comment: REVTeX, 7 pages, 5 eps figures included. Minor changes in the text and in a figure. Accepted for publication in Phys. Rev. Let

Cost-Effective and Non-Invasive Automated Benign & Malignant Thyroid Lesion Classification in 3D Contrast-Enhanced Ultrasound Using Combination of Wavelets and Textures: A Class of ThyroScan™ Algorithms

Ultrasound has great potential to aid in the differential diagnosis of malignant and benign thyroid lesions, but interpretative pitfalls exist and the accuracy is still poor. To overcome these difficulties, we developed and analyzed a range of knowledge representation techniques, which are a class of ThyroScan™ algorithms from Global Biomedical Technologies Inc., California, USA, for automatic classification of benign and malignant thyroid lesions. The analysis is based on data obtained from twenty nodules (ten benign and ten malignant) taken from 3D contrast-enhanced ultrasound images. Fine needle aspiration biopsy and histology confirmed malignancy. Discrete Wavelet Transform (DWT) and texture algorithms are used to extract relevant features from the thyroid images. The resulting feature vectors are fed to three different classifiers: K-Nearest Neighbor (K-NN), Probabilistic Neural Network (PNN), and Decision Tree (DeTr). The performance of these classifiers is compared using Receiver Operating Characteristic (ROC) curves. Our results show that combination of DWT and texture features coupled with K-NN resulted in good performance measures with the area of under the ROC curve of 0.987, a classification accuracy of 98.9%, a sensitivity of 98%, and a specificity of 99.8%. Finally, we have proposed a novel integrated index called Thyroid Malignancy Index (TMI), which is made up of texture features, to diagnose benign or malignant nodules using just one index. We hope that this TMI will help clinicians in a more objective detection of benign and malignant thyroid lesions

Characterization of the ablation zones produced by three commercially available systems from a single vendor for radiofrequency thermoablation in an ex vivo swine liver model

Background: Radiofrequency Ablation (RFA) is rarely performed in veterinary medicine. A rationale exists for its use in selected cases of canine liver tumours. RFA induces ablation zones of variable size and geometry depending on the technique used and on the impedance of the targeted organ. Objectives: (a) to describe the geometry and reproducibility of the ablation zones produced by three commercially available systems from a single company, using isolated swine liver parenchyma as a model for future veterinary applications in vivo; (b) to study the effects of local saline perfusion into the ablated parenchyma through the electrode tip and of single versus double passage of the electrode on size, geometry and reproducibility of the ablation zones produced. Methods: Size, and geometry of ablation zones reproduced in six livers with one cooled and perfused (saline) and two cooled and non-perfused systems, after single or double passage (n = 6/condition), were assessed macroscopically on digitalized images by a blinded operator. Longitudinal and transverse diameters, equivalent diameter, estimated volume and roundness index were measured. Reproducibility was assessed as coefficient of variation. Results and Conclusions: Ablation zone reproducibility was higher when expressed in terms of ablation zone diameters than estimated volume. Local saline perfusion of the parenchyma through the electrode tip during RFA increased the ablation zone longitudinal diameter. Ablation zone estimated volume increased with saline perfusion only when double passage was performed. These data may provide useful information for those clinicians who intend to include RFA as an additive tool in veterinary interventional radiology

Effect of complex wavelet transform filter on thyroid tumor classification in three-dimensional ultrasound

Ultrasonography has great potential in differentiating malignant thyroid nodules from the benign ones. However, visual interpretation is limited by interobserver variability, and further, the speckle distribution poses a challenge during the classification process. This article thus presents an automated system for tumor classification in three-dimensional contrast-enhanced ultrasonography data sets. The system first processes the contrast-enhanced ultrasonography images using complex wavelet transform-based filter to mitigate the effect of speckle noise. The higher order spectra features are then extracted and used as input for training and testing a fuzzy classifier. In the off-line training system, higher order spectra features are extracted from a set of images known as the training images. These higher order spectra features along with the clinically assigned ground truth are used to train the classifier and obtain an estimate of the classifier or training parameters. The ground truth tells the class label of the image (i.e. whether the image belongs to a benign or malignant nodule). During the online testing phase, the estimated classifier parameters are applied on the higher order spectra features that are extracted from the testing images to predict their class labels. The predicted class labels are compared with their corresponding original ground truth to evaluate the performance of the classifier. Without utilizing the complex wavelet transform filter, the fuzzy classifier demonstrated an accuracy of 91.6%, while utilizing the complex wavelet transform filter, the accuracy significantly boosted to 99.1%

Synthesis of single layer graphene on Cu(111) by C-60 supersonic molecular beam epitaxy

We acknowledge funding from the EU under the FP7th grant agreement 604391 (Graphene Flagship), from FBK via the CMM Director grant “SuperCar”, and PRIN project DESCARTES (no. 2010BNZ3F2), MIUR, Italy. N. M. P. is supported by ERC StG Ideas 2011 BIHSNAM (no. 279985), ERC PoC 2013-1 REPLICA2 (no. 619448), and by ERC PoC 2013-2 KNOTOUGH (no. 632277). S. T., N. M. P. and G. G. are also supported by the Provincia Autonoma di Trento (“Graphene nanocomposites”, no. S116/2012-242637 and reg. delib. no. 2266). G. G. and S. T. acknowledge support by INFN through the “Supercalcolo” agreement with FBK. S. T. gratefully acknowledges the Institute for Advanced Studies in Bologna for supporting his ISA fellowship

Poly(alkyl methacrylate) tooth coatings for dental care: evaluation of the demineralisation-protection benefit using a time-resolved in vitro method

An in vitro method for the time-resolved quantification of acid-mediated tooth demineralisation has been developed and evaluated against putative non-permanent protective formulations based on a series of poly(alkyl methacrylate)s. Using a thermostatted carousel, dentally relevant substrates consisting of hydroxyapatite discs or sections of bovine teeth have been exposed to aqueous citric acid under controlled conditions, before and after being treated with the polymeric coatings. The dissolution of phosphate was monitored by the determination of 31P by Inductively Coupled Plasma—Mass Spectrometry and by the spectrophotometric phosphovanadomolybdate method. Dose-response plots constructed for both groups of treated substrates have revealed that the coatings significantly reduce erosion rates but are less effective at inhibiting tooth demineralisation than the standard fluoride treatment. The approach has enabled an evaluation of the erosion-protection efficiency of each coating