Development of gasoline-ethanol blends laminar flame speed correlations at full-load Si engine conditions via 1D simulations

Nowadays, most of the engineering development in the field of Spark-Ignited (SI) Internal Combustion Engines (ICEs) is supported by 3D-CFD simulations relying on flamelet combustion models. Such kind of models require laminar flame speed as an input to be specified by the user. While several laminar flame speed correlations are available in literature, for gasoline and pure ethanol at ambient conditions, there is a lack of correlations describing laminar flame speed of gasoline-ethanol blends, for different ethanol volume content, at conditions deemed to be representative of engine-like conditions. Toluene Reference Fuel surrogates with addition of ethanol (ETRF), suitable for representing gasoline-ethanol blends up to 85% vol. ethanol content are formulated. Thanks to these surrogates, 1D premixed laminar flame speed calculations are performed at selected engine-relevant conditions for a E5, E20 and E85 fuels. As a final outcome, three different laminar flame speed correlations based on the chemistry-based calculations are derived for E5, E20 and E85 gasoline-ethanol fuel blends focusing on typical full-load engine conditions. Such kind of correlations can be easily implemented in any 3D-CFD code to provide a chemistry-grounded estimation of laminar flame speed during combustion calculations. Such correlations are of practical use, since they might help in developing the next generation of bio-fuels powered internal combustion engines

A MATLAB app to assess, compare and validate new methods against their benchmarks

Emerging technologies for physiological signals and data collection enable the monitoring of patient health and well-being in real-life settings. This requires novel methods and tools to compare the validity of this kind of information with that acquired in controlled environments using more costly and sophisticated technologies. In this paper, we describe a method and a MATLAB tool that relies on a standard sequence of statistical tests to compare features obtained using novel techniques with those acquired by means of benchmark procedures. After introducing the key steps of the proposed statistical analysis method, this paper describes its implementation in a MATLAB app, developed to support researchers in testing the extent to which a set of features, captured with a new methodology, can be considered a valid surrogate of that acquired employing gold standard techniques. An example of the application of the tool is provided in order to validate the method and illustrate the graphical user interface (GUI). The app development in MATLAB aims to improve its accessibility, foster its rapid adoption among the scientific community and its scalability into wider MATLAB tools

Cluster-based density-functional approach to quantum transport through molecular and atomic contacts

We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters needed to describe transport are extracted from finite clusters. A similar procedure, restricted to nearest-neighbor interactions in the electrodes, has been presented by Damle et al. [Chem. Phys. 281, 171 (2002)]. Here, we show how to systematically improve the description of the electrodes by extracting bulk parameters from sufficiently large metal clusters. In this way we avoid problems arising from the use of nonorthogonal basis functions. For demonstration we apply our method to electron transport through Au contacts with various atomic-chain configurations and to a single-atom contact of Al.Comment: 18 pages, 13 figure

Heart rate variability and target organ damage in hypertensive patients

Background: We evaluated the association between linear standard Heart Rate Variability (HRV) measures and vascular, renal and cardiac target organ damage (TOD). Methods: A retrospective analysis was performed including 200 patients registered in the Regione Campania network (aged 62.4 ± 12, male 64%). HRV analysis was performed by 24-h holter ECG. Renal damage was assessed by estimated glomerular filtration rate (eGFR), vascular damage by carotid intima-media thickness (IMT), and cardiac damage by left ventricular mass index. Results: Significantly lower values of the ratio of low to high frequency power (LF/HF) were found in the patients with moderate or severe eGFR (p-value < 0.001). Similarly, depressed values of indexes of the overall autonomic modulation on heart were found in patients with plaque compared to those with a normal IMT (p-value <0.05). These associations remained significant after adjustment for other factors known to contribute to the development of target organ damage, such as age. Moreover, depressed LF/HF was found also in patients with left ventricular hypertrophy but this association was not significant after adjustment for other factors. Conclusions: Depressed HRV appeared to be associated with vascular and renal TOD, suggesting the involvement of autonomic imbalance in the TOD. However, as the mechanisms by which abnormal autonomic balance may lead to TOD, and, particularly, to renal organ damage are not clearly known, further prospective studies with longitudinal design are needed to determine the association between HRV and the development of TOD

Evidence for Quantum Interference in SAMs of Arylethynylene Thiolates in Tunneling Junctions with Eutectic Ga-In (EGaIn) Top-Contacts

This paper compares the current density (J) versus applied bias (V) of self-assembled monolayers (SAMs) of three different ethynylthiophenol-functionalized anthracene derivatives of approximately the same thickness with linear-conjugation (AC), cross-conjugation (AQ), and broken-conjugation (AH) using liquid eutectic Ga-In (EGaIn) supporting a native skin (~1 nm thick) of Ga2O3 as a nondamaging, conformal top-contact. This skin imparts non-Newtonian rheological properties that distinguish EGaIn from other top-contacts; however, it may also have limited the maximum values of J observed for AC. The measured values of J for AH and AQ are not significantly different (J ≈ 10-1 A/cm2 at V = 0.4 V). For AC, however, J is 1 (using log averages) or 2 (using Gaussian fits) orders of magnitude higher than for AH and AQ. These values are in good qualitative agreement with gDFTB calculations on single AC, AQ, and AH molecules chemisorbed between Au contacts that predict currents, I, that are 2 orders of magnitude higher for AC than for AH at 0 < |V| < 0.4 V. The calculations predict a higher value of I for AQ than for AH; however, the magnitude is highly dependent on the position of the Fermi energy, which cannot be calculated precisely. In this sense, the theoretical predictions and experimental conclusions agree that linearly conjugated AC is significantly more conductive than either cross-conjugated AQ or broken conjugate AH and that AQ and AH cannot necessarily be easily differentiated from each other. These observations are ascribed to quantum interference effects. The agreement between the theoretical predictions on single molecules and the measurements on SAMs suggest that molecule-molecule interactions do not play a significant role in the transport properties of AC, AQ, and AH.

Green function techniques in the treatment of quantum transport at the molecular scale

The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include out-of-equilibrium situations typical for electrical/heat transport as well as to take into account interaction effects in a systematic way. Equilibrium Green function techniques and their extension to non-equilibrium situations via the Keldysh formalism build one of the pillars of current state-of-the-art approaches to quantum transport which have been implemented in both model Hamiltonian formulations and first-principle methodologies. We offer a tutorial overview of the applications of Green functions to deal with some fundamental aspects of charge transport at the nanoscale, mainly focusing on applications to model Hamiltonian formulations.Comment: Tutorial review, LaTeX, 129 pages, 41 figures, 300 references, submitted to Springer series "Lecture Notes in Physics

Theory and simulation of quantum photovoltaic devices based on the non-equilibrium Green's function formalism

This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known aspects of the fundamental NEGF theory for a system of interacting electrons, photons and phonons with relevance for the simulation of optoelectronic devices and introduces at the same time new approaches to the theoretical description of the elementary processes of photovoltaic device operation, such as photogeneration via coherent excitonic absorption, phonon-mediated indirect optical transitions or non-radiative recombination via defect states. While the description of the theoretical framework is kept as general as possible, two specific prototypical quantum photovoltaic devices, a single quantum well photodiode and a silicon-oxide based superlattice absorber, are used to illustrated the kind of unique insight that numerical simulations based on the theory are able to provide.Comment: 20 pages, 10 figures; invited review pape

A MATLAB app to assess, compare and validate new methods against their benchmarks

Emerging technologies for physiological signals and data collection enable the monitoring of patient health and well-being in real-life settings. This re-quires novel methods and tools to compare the validity of this kind of in-formation with that acquired in controlled environments using more costly and sophisticated technologies. In this paper, we describe a method and a MATLAB tool that relies on a standard sequence of statistical tests to com-pare features obtained using novel techniques with those acquired by means of benchmark procedures. After introducing the key steps of the proposed statistical analysis method, this paper describes its implementation in a MATLAB app, developed to support researchers in testing the extent to which a set of features, captured with a new methodology, can be considered a valid surrogate of that acquired employing gold standard techniques. An example of the application of the tool is provided in order to validate the method and illustrate the graphical user interface (GUI). The app develop-ment in MATLAB aims to improve its accessibility, foster its rapid adoption among the scientific community and its scalability into wider MATLAB tools

Vibrational and electronic heating in nanoscale junctions

Understanding and controlling the flow of heat is a major challenge in nanoelectronics. When a junction is driven out of equilibrium by light or the flow of electric charge, the vibrational and electronic degrees of freedom are, in general, no longer described by a single temperature[1-6]. Moreover, characterizing the steady-state vibrational and electronic distributions {\it in situ} is extremely challenging. Here we show that surface-enhanced Raman emission may be used to determine the effective temperatures for both the vibrational modes and the flowing electrons in a biased metallic nanoscale junction decorated with molecules[7]. Molecular vibrations show mode-specific pumping by both optical excitation[8] and dc current[9], with effective temperatures exceeding several hundred Kelvin. AntiStokes electronic Raman emission\cite[10,11] indicates electronic effective temperature also increases to as much as three times its no-current values at bias voltages of a few hundred mV. While the precise effective temperatures are model-dependent, the trends as a function of bias conditions are robust, and allow direct comparisons with theories of nanoscale heating.Comment: 28 pages, including 4 main figures and 10 supplemental figure