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showing 10 items of 1528 documents
Improvement of charge-transfer indices for multifunctional amino acids: Application to lysozyme
2008
Valence topological Charge-Transfer (CT) indices are applied to the calculation of pH at the isoelectric point (pI). The model is generalized for molecules with heteroatoms. The ability of the indices for the description of molecular charge distribution is established by comparing them with the pI of 21 amino acids. Linear correlation models are obtained. The CT indices improve multivariable regression equations for pI. The variance decreases by 95%. No superimposition of the corresponding G(k)-J(k) and G(k)(V)-J(k)(V) pairs is observed in most fits, which diminishes the risk of collinearity. The inclusion of heteroatoms in pi-electron system is beneficial for the description of pI, the bec…
Molecular association in water-isomeric pentanol mixtures at 25�C
1982
The results of static dielectric constant and viscosity measurements on solutions of water (concentration range 0 to 0.3 mole fraction) in 2-pentanol, 3-pentanol, 2-methyl-1-butanol, 3-methyl-1-butanol, and 2-methyl-2-butanol together with previous results for solutions of water in n-pentanol are discussed in terms of the information that they provide on the nature and the extent of molecular association in these solutions. We conclude that in most systems this association leads to the formation of tetrahedral complexes such as H2O(ROH)4. Evidences of the correlation of water-alcohol interactions with molecular parameters (position of OH group, steric hindrance of alkyl chain) of alcohols a…
Fatigue Design of Roller Bearing for Large FPSO Turrets
2012
The present report presents the fatigue design and a fatigue life prediction method for large roller bearings applied in the turret turn table for large Floating Production Storage and Offloading (FPSO) units. The contact point between wheel and rail in these bearings is subjected to a multi-axial stress situation and both surface wear and fatigue cracking may occur. Stress analyses with contact elements are carried out and a methodology based on the Dang Van fatigue criterion is adopted. The criterion is based on an equivalent stress defined as a combination of the fluctuation of the shear stress from its mean value and the associated hydrostatic stress at a critical plane at any time. The…
Cardiovascular and respiratory variability during orthostatic and mental stress: A comparison of entropy estimators
2017
The aim of this study is to characterize cardiovascular and respiratory signals during orthostatic and mental stress as reflected in indices of entropy and complexity, providing a comparison between the performance of different estimators. To this end, the heart rate variability, systolic blood pressure, diastolic blood pressure and respiration time series were extracted from the recordings of 61 healthy volunteers undergoing a protocol consisting of supine rest, head-up tilt test and mental arithmetic task. The analysis was performed in the information domain using measures of entropy and conditional entropy, estimated through model-based (linear) and model-free (binning, nearest neighbor)…
Vectorized ‘‘TOPO’’ Program for the Theoretical Simulation of Molecular Shape
1991
The TOPO program for theoretical simulation of molecular shape is presented here. Molecular shape is characterized by a set of electrostatic and geometrical descriptors and topological indices including the fractal dimension of the accessible surface. An atom-atom analysis of all descriptors has been implemented. The program has been adapted for the realization of high-performance computing. Results are reported for porphine and phthalocyanine molecules.
Experimental and theoretical evidence of overcharging of calcium silicate hydrate
2007
International audience; Electrokinetic measurements such as electrophoresis may show an inversion of the effective surface charge of colloidal particle called overcharging. This phenomenon has been studied by various theoretical approaches but up to now very few attempts of confrontation between theory and experiment have been conducted. In this work we report electrophoretic measurements as well as Monte Carlo simulations of the electrokinetic potential for the surface of calcium silicate hydrate (Csingle bondSsingle bondH), which is the major constituent of hydrated cement. In the simulations, the surface charge of Csingle bondSsingle bondH nanoparticles in equilibrium with the ionic solu…
α-d-Glucopyranose Adsorption on a Pd30 Cluster Supported on Boron Nitride Nanotube
2016
Boron nitride nanotube (BNNT) as an innovative support for carbohydrate transformation processes was evaluated, using density functional theory. The α-d-glucopyranose adsorption on a Pd30 cluster, supported on BNNT, was used to check both the local activity of topologically different metallic sites and the effects of the proximity of the BNNT surface to the same metallic sites. Detailed geometrical and electronic analyses performed on Pd30/BNNT and α-d-glucopyranose/Pd30/BNNT systems were discussed. It was observed that the deposition of the Pd30 cluster onto the BNNT support gives rise to an electronic rearrangement, determining a charge transfer from the support to the adsorbed metal clus…
The Use of a Surgical Patch in the Prevention of Lymphoceles After Extraperitoneal Pelvic Lymphadenectomy for Prostate Cancer: A Randomized Prospecti…
2009
Purpose: Pelvic lymphadenectomy is frequently performed simultaneously with radical prostatectomy to determine lymph node status and the most frequently recorded postoperative complication is the development of a symptomatic lymphocele. This study evaluated TachoSil® as an adjunct treatment in preventing lymphoceles after extraperitoneal pelvic lymphadenectomy for prostate cancer. Materials and Methods: A total of 60 consecutive patients who had undergone radical prostatectomy and pelvic lymphadenectomy were prospectively enrolled in this study. The patients were randomly assigned to a standard technique with the use of clips and electrocoagulation plus TachoSil, or to standard technique on…
Information-theoretic assessment of cardiovascular variability during postural and mental stress
2016
This study was aimed at investigating the individual and combined effects of postural and mental stress on short-term cardiovascular regulation. To this end, we applied measures taken from the emerging framework of information dynamics on the beat-to-beat spontaneous variability of RR interval and systolic arterial pressure (SAP) measured from healthy subjects in the resting supine position and during the separate and simultaneous execution of experimental protocols performing head-up tilt (HUT) and mental arithmetics (MA). The information stored in RR interval variability, a measure inversely related to the complexity of the time series, increased significantly during HUT and HUT+MA compar…
Studio e progettazione di un sistema di smaltimento statico del calore
2012
Nell’ambito di questa attività sono stati svolti lo studio e la progettazione di un sistema di smaltimento statico del calore da adottare in accoppiamento con sistemi solari termici per evitare il rischio di stagnazione dovuto al mancato utilizzo dell’energia termica prodotta (bassa richiesta di energia termica, assenza dell’alimentazione elettrica). I componenti idraulici comunemente installati negli impianti solari ovvero vaso di espansione, valvole di sicurezza, sfiati e valvole di scarico termico garantiscono l’incolumità degli utilizzatori dai possibili problemi che nascono dall’aumento incontrollato di pressione e temperatura all’interno dell’impianto, ma possono portare ad un parzial…