Generazione dei riferimenti per algoritmi di motion cueing basato su MPC

Scopo dei simulatori dinamici di veicolo è quello di riprodurre in modo più fedele possibile gli stimoli di guida che un pilota avrebbe in un abitacolo reale e che vengono percepiti attraverso il sistema vestibolare collocato sull’orecchio. In questo lavoro di tesi si descrive un algoritmo innovativo di motion cueing basato su MPC. Sono stati risolte due delle principali problematiche legato all’utilizzo di tale tecnica di controllo nel contesto in questione: l’abbattimento dei tempi di calcolo utilizzando un procedimento di decimazione della predizione e la generazione real time dei riferimenti per la predizione basata su una strategia di matching con una telemetria ideale. I risultati ottenuti sono molto incoraggianti e offrono prospettive concrete per l’implementazione sulla piattaforma reale del controllo propostoopenMotivi di segretezza e/o di proprietà dei risultati e informazioni di enti esterni o aziende private che hanno contribuito alla realizzazione del lavoro di ricerca relativo alla tes

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The method has been applied to very different systems in nature and size (from H2 to [Au147] 12). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemente

A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60 case study

We describe the implementation and application of a recently developed time-dependent density-functional theory (TDDFT) algorithm based on the complex dynamical polarizability to calculate the photoabsorption spectrum of large metal clusters, with specific attention to the field of molecular plasmonics. The linear response TDDFT equations are solved in the space of the density fitting functions, so the problem is recast as an inhomogeneous system of linear equations whose resolution needs a numerical effort comparable to that of a SCF procedure. The construction of the matrix representation of the dielectric susceptibility is very efficient and is based on the discretization of the excitation energy, so such matrix is easily obtained at each photon energy value as a linear combination of constant matrix and energy-dependent coefficients. The code is interfaced to the Amsterdam Density Functional (ADF) program and is fully parallelized with standard message passing interface. Finally, an illustrative application of the method to the photoabsorption of the Au144(SH)60 cluster is presented

Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands

Au38(SR)24 is one of the most extensively investigated gold nanomolecules along with Au25(SR)18 and Au144(SR)60. However, so far it has only been prepared using aliphatic-like ligands, where R = 12SC6H13, 12SC12H25 and 12SCH2CH2Ph. Au38(SCH2CH2Ph)24 when reacted with HSPh undergoes core-size conversion to Au36(SPh)24, and existing literature suggests that Au38(SPh)24 cannot be synthesized. Here, contrary to prevailing knowledge, we demonstrate that Au38(SPh)24 can be prepared if the ligand exchanged conditions are optimized, under delicate conditions, without any formation of Au36(SPh)24. Conclusive evidence is presented in the form of matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS), electrospray ionization mass spectra (ESI-MS) characterization, and optical spectra of Au38(SPh)24 in a solid glass form showing distinct differences from that of Au38(S-aliphatic)24. Theoretical analysis confirms experimental assignment of the optical spectrum and shows that the stability of Au38(SPh)24 is not negligible with respect to that of its aliphatic analogous, and contains a significant component of ligand 12ligand attractive interactions. Thus, while Au38(SPh)24 is stable at RT, it converts to Au36(SPh)24 either on prolonged etching (longer than 2 hours) at RT or when etched at 80 \ub0C

Study of the electronic structure of short chain oligothiophenes

The electronic structure of short-chain thiophenes (thiophene, 2,2'-bithiophene and 2,2':5',2'-terthiophene) in the gas phase has been investigated by combining the outcomes of Near-Edge X-ray-Absorption Fine-Structure (NEXAFS) and X-ray Photoemission Spectroscopy (XPS) at the C K-edge with those of density functional theory (DFT) calculations. The calculated NEXAFS spectra provide a comprehensive description of the main experimental features and allow their attribution. The evolution of the C1s NEXAFS spectral features is analyzed as a function of the number of thiophene rings; a tendency to a stabilization for increasing chain length is found. The computation of the binding energy allows to assign the experimental XPS peaks to the different carbon sites on the basis of both the inductive effects generated by the presence of the S atom as well as of the differential aromaticity effects

Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18

We report the complete X-ray crystallographic structure as determined through single-crystal X-ray diffraction and a thorough theoretical analysis of the green gold Au30(S-tBu)18. While the structure of Au30S(S-tBu)18 with 19 sulfur atoms has been reported, the crystal structure of Au30(S-tBu)18 without the \u3bc3-sulfur has remained elusive until now, though matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS) and electrospray ionization mass spectrometry (ESI-MS) data unequivocally show its presence in abundance. The Au30(S-tBu)18 nanomolecule not only is distinct in its crystal structure but also has unique temperature-dependent optical properties. Structure determination allows a rigorous comparison and an excellent agreement with theoretical predictions of structure, stability, and optical response

Overview on electrical issues faced during the SPIDER experimental campaigns

SPIDER is the full-scale prototype of the ion source of the ITER Heating Neutral Beam Injector, where negative ions of Hydrogen or Deuterium are produced by a RF generated plasma and accelerated with a set of grids up to ~100 keV. The Power Supply System is composed of high voltage dc power supplies capable of handling frequent grid breakdowns, high current dc generators for the magnetic filter field and RF generators for the plasma generation. During the first 3 years of SPIDER operation different electrical issues were discovered, understood and addressed thanks to deep analyses of the experimental results supported by modelling activities. The paper gives an overview on the observed phenomena and relevant analyses to understand them, on the effectiveness of the short-term modifications provided to SPIDER to face the encountered issues and on the design principle of long-term solutions to be introduced during the currently ongoing long shutdown.Comment: 8 pages, 12 figures. Presented at SOFT 202

Mortality from gastrointestinal congenital anomalies at 264 hospitals in 74 low-income, middle-income, and high-income countries: a multicentre, international, prospective cohort study

Summary Background Congenital anomalies are the fifth leading cause of mortality in children younger than 5 years globally. Many gastrointestinal congenital anomalies are fatal without timely access to neonatal surgical care, but few studies have been done on these conditions in low-income and middle-income countries (LMICs). We compared outcomes of the seven most common gastrointestinal congenital anomalies in low-income, middle-income, and high-income countries globally, and identified factors associated with mortality. Methods We did a multicentre, international prospective cohort study of patients younger than 16 years, presenting to hospital for the first time with oesophageal atresia, congenital diaphragmatic hernia, intestinal atresia, gastroschisis, exomphalos, anorectal malformation, and Hirschsprung’s disease. Recruitment was of consecutive patients for a minimum of 1 month between October, 2018, and April, 2019. We collected data on patient demographics, clinical status, interventions, and outcomes using the REDCap platform. Patients were followed up for 30 days after primary intervention, or 30 days after admission if they did not receive an intervention. The primary outcome was all-cause, in-hospital mortality for all conditions combined and each condition individually, stratified by country income status. We did a complete case analysis. Findings We included 3849 patients with 3975 study conditions (560 with oesophageal atresia, 448 with congenital diaphragmatic hernia, 681 with intestinal atresia, 453 with gastroschisis, 325 with exomphalos, 991 with anorectal malformation, and 517 with Hirschsprung’s disease) from 264 hospitals (89 in high-income countries, 166 in middleincome countries, and nine in low-income countries) in 74 countries. Of the 3849 patients, 2231 (58·0%) were male. Median gestational age at birth was 38 weeks (IQR 36–39) and median bodyweight at presentation was 2·8 kg (2·3–3·3). Mortality among all patients was 37 (39·8%) of 93 in low-income countries, 583 (20·4%) of 2860 in middle-income countries, and 50 (5·6%) of 896 in high-income countries (p<0·0001 between all country income groups). Gastroschisis had the greatest difference in mortality between country income strata (nine [90·0%] of ten in lowincome countries, 97 [31·9%] of 304 in middle-income countries, and two [1·4%] of 139 in high-income countries; p≤0·0001 between all country income groups). Factors significantly associated with higher mortality for all patients combined included country income status (low-income vs high-income countries, risk ratio 2·78 [95% CI 1·88–4·11], p<0·0001; middle-income vs high-income countries, 2·11 [1·59–2·79], p<0·0001), sepsis at presentation (1·20 [1·04–1·40], p=0·016), higher American Society of Anesthesiologists (ASA) score at primary intervention (ASA 4–5 vs ASA 1–2, 1·82 [1·40–2·35], p<0·0001; ASA 3 vs ASA 1–2, 1·58, [1·30–1·92], p<0·0001]), surgical safety checklist not used (1·39 [1·02–1·90], p=0·035), and ventilation or parenteral nutrition unavailable when needed (ventilation 1·96, [1·41–2·71], p=0·0001; parenteral nutrition 1·35, [1·05–1·74], p=0·018). Administration of parenteral nutrition (0·61, [0·47–0·79], p=0·0002) and use of a peripherally inserted central catheter (0·65 [0·50–0·86], p=0·0024) or percutaneous central line (0·69 [0·48–1·00], p=0·049) were associated with lower mortality. Interpretation Unacceptable differences in mortality exist for gastrointestinal congenital anomalies between lowincome, middle-income, and high-income countries. Improving access to quality neonatal surgical care in LMICs will be vital to achieve Sustainable Development Goal 3.2 of ending preventable deaths in neonates and children younger than 5 years by 2030

Generazione dei riferimenti per algoritmi di motion cueing basato su MPC

Scopo dei simulatori dinamici di veicolo è quello di riprodurre in modo più fedele possibile gli stimoli di guida che un pilota avrebbe in un abitacolo reale e che vengono percepiti attraverso il sistema vestibolare collocato sull’orecchio. In questo lavoro di tesi si descrive un algoritmo innovativo di motion cueing basato su MPC. Sono stati risolte due delle principali problematiche legato all’utilizzo di tale tecnica di controllo nel contesto in questione: l’abbattimento dei tempi di calcolo utilizzando un procedimento di decimazione della predizione e la generazione real time dei riferimenti per la predizione basata su una strategia di matching con una telemetria ideale. I risultati ottenuti sono molto incoraggianti e offrono prospettive concrete per l’implementazione sulla piattaforma reale del controllo propost

THE NEAR-EDGE X-RAY-ABSORPTION FINE-STRUCTURE OF O2 CHEMISORBED ON Ag(110) SURFACE STUDIED BY DENSITY FUNCTIONAL THEORY

4In this computational work a finite cluster model approach has been employed to simulate the adsorption of O2 molecule on the Ag(110) surface by means of density functional theory. O 1s NEXAFS spectra have been calculated with the transition potential scheme in order to include the core hole relaxation effect. From the analysis of the density of states, experimental and calculated NEXAFS spectra found that the O2 molecule upon adsorption on Ag(110) has completely filled π* orbitals consistent with a closed shell electronic structure of peroxide. The only virtual valence molecular orbital still belonging to the O2 fragment is the antibonding σ*, which will be responsible for the most intense resonance observed and calculated in the O 1s NEXAFS spectra. The simulated polarized spectra are in good agreement with two different sets of experimental data, with the exception of grazing incidence, for which a disagreement between theory and experiment is found. We attributed this disagreement to a slight deviation of the adsorption geometry with respect to the ideal case, suggesting a tilt angle of about 10°–15° of the O\O bond with respect to the surface plane.nonemixedOscar Baseggio;Michele Romeo;Giovanna Fronzoni;Mauro StenerBaseggio, Oscar; Romeo, Michele; Fronzoni, Giovanna; Stener, Maur