Search results for "Figura"
showing 10 items of 867 documents
Pumps as turbines (PATs) in water distribution networks affected by intermittent service
2013
A hydraulic model was developed in order to evaluate the potential energy recovery from the use of centrifugal pumps as turbines (PATs) in a water distribution network characterized by the presence of private tanks. The model integrates the Global Gradient Algorithm (GGA), with a pressure-driven model that permits a more realistic representation of the influence on the network behaviour of the private tanks filling and emptying. The model was applied to a real case study: a District Metered Area in Palermo (Italy). Three different scenarios were analysed and compared with a baseline scenario (Scenario 0 – no PAT installed) to identify the system configuration with added PATs that permits th…
Full configuration interaction calculation of singlet excited states of Be3
2004
The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). Twelve of …
Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequence…
2002
We present a quantitative evaluation of the influence of the electron transfer on the magnetic properties of mixed-valence polyoxometalates reduced by two electrons. For that purpose, we extract from valence-spectroscopy ab initio calculations on embedded fragments the value of the transfer integrals between W nearest-neighbor atoms in a mixed-valence alphaPW(12)O(40) polyoxowolframate Keggin anion. In contradiction with what is usually assumed, we show that the electron transfer between edge-sharing and corner-sharing WO(6) octahedra have very close values. Considering fragments of various ranges, we analyze the accuracy of calculations on fragments based on only two WO(5) pyramids which s…
Robots, labor markets, and universal basic income
2020
Automation is a big concern in modern societies in view of its widespread impact on many socioeconomic issues including income, jobs, and productivity. While previous studies have concentrated on determining the effects on jobs and salaries, our aim is to understand how automation affects productivity, and how some policies, such as taxes on robots or universal basic income, moderate or aggravate those effects. To this end, we have designed an experiment where workers make productive effort decisions, and managers can choose between workers and robots to do these tasks. In our baseline treatment, we measure the effort made by workers who may be replaced by robots, and also elicit firm repla…
On-board Energy Consumption Assessment for Symbolic Execution Models on Embedded Devices
2020
Internet of Things (IoT) applications operate in several domains while requiring seamless integration among heterogeneous objects. Regardless of the specific platform and context, IoT applications demand high energy efficiency. Adopting resource-constrained embedded devices for IoT applications means ensuring low power consumption, low maintenance costs and possibly longer battery life. Meeting these requirements is particularly arduous as programmers are not able to monitor the energy consumption of their own software during development or when applications are finally deployed. In this paper, we discuss on-board real-time energy evaluation of both hardware and software during the developm…
Tunable antenna system for plug&play satellite avionics: Prototyping and test
2014
In the framework of an ESA program, a new architecture for plug&play compact antenna systems in the X band has been investigated and experimentally verified by many prototypes. The proposed antenna system takes inspiration from the LEGO building toys: the basic component of the new architecture is a 2.7cm-cube complex module that integrates a three-dimensional local network and a programmable mechanism based on the bonding-wire technology to select one among three polarization options. Elemental blocks can be augmented by accessories to shape the beam and may be used in array configuration over boards provided with cluster-level beamforming networks. Measurements have been performed for bot…
Two-carbon bridge substituted cocaines: enantioselective synthesis, attribution of the absolute configuration and biological activity of novel 6- and…
1999
In an effort to learn more about the general structure-activity relationships of cocaine with the aim to elucidate those structural features that might confer antagonistic properties to such analogues, we describe herein our synthetic efforts to prepare two-carbon bridge functionalized (methoxylated and hydroxylated) analogues. Our approach makes use of a modification of the classical Willstatter synthesis of cocaine: Mannich type cyclization of acetonedicarboxylic acid monomethyl ester with methylamine hydrochloride and 2-methoxysuccindialdehyde in a citrate buffer solution afforded the 6- and 7-substituted 2-carbomethoxy-3-tropinones 3a,b and 4a,b in approximate yields of 64%. Reduction o…
Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations.
2005
The accuracy of geometries and harmonic vibrational frequencies is evaluated for two equation-of-motion ionization potential coupled-cluster methods including CC3 and CCSDT-3 triples corrections. The first two Sigma states and first Pi state of the N2 +, CO+, CN, and BO diatomic radicals are studied. The calculations show a tendency for the CC3 variant to overestimate the bond lengths and to underestimate the vibrational frequencies, while the CCSDT-3 variant seems to be more reliable. It is also demonstrated that the accuracy of such methods is comparable to sophisticated traditional multireference approaches and the full configuration interaction method.
A theoretical determination of the dissociation energy of the nitric oxide dimer
1994
Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set and the multi-reference CI wave function. The best calculated value, 13.8 kJ/mol, is in agreement with the experimental value, 12.2 kJ/mol. It has been obtained with an extended ANO-type basis set [6s5p3d2f], including the effect of the basis set superposition error (BSSE) in the geometry optimization, and additional effects, such as the electron correlation of core electrons and relativistic corrections, using the average coupled pair functional…
Analysis of the CIPSI/DCCI approach to characterize the HF AND F2 single bond
1990
Abstract The aim of the present work is to account for the main differential correlation contributions occurring during the bond breaking process of HF and F2 molecules in an accurate and inexpensive way. Starting from the dissociation-consistent configuration interaction (DCCI) scheme by Goddard and co-workers the corresponding contributions are evaluated within the framework reported by Malrieu and co-workers, namely configuration interaction by perturbation with multiconfigurational zeroth-order wavefunction selected by iterative process (CIPSI). In addition, the DCCI scheme has been improved by introducing the dispersion effects associated with the valence MOs adjacent to the bond. The …