Monte Carlo algorithm based on internal bridging moves for the atomistic simulation of thiophene oligomers and polymers

We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as linear and branched polyethylene, to account for the ring structure of the thiophene monomer. Elementary MC moves implemented include bias reptation of an end thiophene ring, flip of an internal thiophene ring, rotation of an end thiophene ring, concerted rotation of three thiophene rings, rigid translation of an entire molecule, rotation of an entire molecule and volume fluctuation. In the implementation of all moves we assume that thiophene ring atoms remain rigid and strictly co-planar; on the other hand, inter-ring torsion and bond bending angles remain fully flexible subject to suitable potential energy functions. Test simulations with the new algorithm of an important thiophene oligomer, {\alpha}-sexithiophene ({\alpha}-6T), at a high enough temperature (above its isotropic-to-nematic phase transition) using a new united atom model specifically developed for the purpose of this work provide predictions for the volumetric, conformational and structural properties that are remarkably close to those obtained from detailed atomistic Molecular Dynamics (MD) simulations using an all-atom model. The new algorithm is particularly promising for exploring the rich (and largely unexplored) phase behavior and nanoscale ordering of very long (also more complex) thiophene-based polymers which cannot be addressed by conventional MD methods due to the extremely long relaxation times characterizing chain dynamics in these systems

Evaluating collapse fragility curves for existing buildings retrofitted using seismic isolation

Few studies have investigated so far the collapse capacity of buildings with base-isolation. In such studies, preliminary considerations have been drawn based on a number of assumptions regarding: (i) the methodology used for assessing the collapse capacity, (ii) the collapse conditions and failure modes assumed for both superstructure and isolation system, and (iii) the numerical modeling assumptions. The main results pointed out that the collapse conditions of base-isolated buildings may occur for intensity levels slightly higher than those associated with the design earthquake. In this paper, further developments are made through the use of enhanced models for the description of the behavior of a rubber-based isolation system and the assumption of more rational collapse conditions. Collapse fragility functions, in terms of mean and dispersion values, are proposed for two archetypes representative of existing buildings retrofitted using the seismic isolation technique. The collapse margin ratio (median collapse capacity Sa, C, namely the spectral acceleration associated to a probability of exceedance equal to 50%, divided by the design spectral acceleration at the collapse prevention limit state) has been evaluated for each examined case-study. Values ranging from 1.10 to 1.45 were found

A simplified approach for the seismic loss assessment of rc buildings at urban scale: The case study of Potenza (Italy)

Comprehensive methodologies based on a fully probabilistic approach (i.e., the performance- based earthquake engineering approach, PBEE), represent a refined and accurate tool for the seismic performance assessment of structures. However, those procedures are suitable for building-specific evaluations, appearing extremely time-consuming if applied at the urban scale. In the proposed contribution, simplified loss assessment procedure will be applied at the urban scale with reference to the residential building stock of the center of Potenza. After the identification of the main reinforced concrete (RC) structural typologies and the definition of specific archetype building numerical models, the direct estimation of expected annual loss (DEAL) methodology will be applied to derive the EAL (i.e., expected annual loss) of RC buildings, deriving information on the effectively seismic quality (or seismic resilience) of the aforementioned built heritage at urban scale. Similarly, the monetary losses associated with downtime are evaluated. Preliminary considerations on the socio-economic effects of seismic scenarios on the territorial scale are also proposed

Dynamic centrifuge testing to assess liquefaction potential

A set of centrifuge tests has been carried out at ISMGEO (Italy) laboratory on models of a liquefiable soil. A natural sand from the Emilia-Romagna region in Italy was used in the tests, in order to reproduce typical ground conditions where liquefaction occurred during the seismic sequence of 2012. The models were instrumented with miniaturised accelerometers and with pore pressure and displacement transducers. Spectrum-compatible acceleration time histories were applied at the base of the model. In this way triggering of the liquefaction was detected and post-liquefaction settlements were evaluated. The paper describes with the tests carried out on free-field models. Further tests are currently ongoing to assess the seismic response of simple model structures lying on liquefiable ground. The testing programme, funded within the H2020 research project LIQUEFACT, is aimed at an experimental verification of ground improvement techniques used to mitigate the liquefaction susceptibility of fully saturated loose sands

Design definition study of a NASA/Navy lift/cruise fan technology V/STOL airplane: Risk assessment addendum to the final report

An assessment of risk, in terms of delivery delays, cost overrun, and performance achievement, associated with the V/STOL technology airplane is presented. The risk is discussed in terms of weight, structure, aerodynamics, propulsion, mechanical drive, and flight controls. The analysis ensures that risks associated with the design and development of the airplane will be eliminated in the course of the program and a useful technology airplane that meets the predicted cost, schedule, and performance can be produced

Tune control in the Fermilab main injector

We describe methods used to measure and control tunes in the Fermilab Main Injector (FMI). Emphasis is given to software implementation of the operator interface, to the front-end embedded computer system, and handling of hysteresis of main dipole and quadrupole magnets. Techniques are developed to permit control of tune of the Main Injector through several acceleration cycles: from 8.9 GeV/c to 120 GeV/c, from 8.9 GeV/c to 150 GeV/c, and from 150 GeV/c to 8.9 GeV/c. Systems which automate the complex interactions between tune measurement and the variety of ramping options are described. Some results of tune measurements and their comparison with the design model are presented

Integrated Application of Active Controls (IAAC) technology to an advanced subsonic transpot project-demonstration act system definition

The 1985 ACT airplane is the Final Active Controls Technology (ACT) Airplane with the addition of three-axis fly by wire. Thus it retains all the efficiency features of the full ACT system plus the weight and cost savings accruing from deletion of the mechanical control system. The control system implements the full IAAC spectrum of active controls except flutter-mode control, judged essentially nonbeneficial, and incorporates new control surfaces called flaperons to make the most of wing-load alleviation. This redundant electronic system is conservatively designed to preserve the extreme reliability required of crucial short-period pitch augmentation, which provides more than half of the fuel savings

PPARγ agonists negatively regulate αIIbβ3 integrin outside-in signalling and platelet function through upregulation of protein kinase A activity

BACKGROUND: Agonists for the peroxisome proliferator activated receptor PPARγ, have been shown to have inhibitory effects on platelet activity following stimulation by GPVI and GPCR agonists. OBJECTIVES: Profound effects on thrombus formation led us to suspect a role for PPARγ agonists in the regulation of integrin αIIbβ3 mediated signalling. Both GPVI and GPCR signalling pathways lead to αIIbβ3 activation, and signalling through αIIbβ3 plays a critical role in platelet function and normal haemostasis. METHODS: The effects of PPARγ agonists on the regulation of αIIbβ3 outside-in signalling was determined by monitoring the ability of platelets to adhere and spread on fibrinogen and undergo clot retraction. Effects on signalling components downstream of αIIbβ3 activation were also determined following adhesion to fibrinogen by western blotting. RESULTS: Treatment of platelets with PPARγ agonists inhibited platelet adhesion and spreading on fibrinogen and diminished clot retraction. A reduction in phosphorylation of several components of αIIbβ3 signalling, including the integrin β3 subunit, Syk, PLCγ2, FAK and Akt was also observed as a result of reduced interaction of the integrin β3 subunit with Gα13. Studies of VASP phosphorylation revealed that this was a due to an increase in PKA activity following treatment with PPARγ receptor agonists. CONCLUSIONS: This study provides further evidence for anti-platelet actions of PPARγ agonists, identifies a negative regulatory role for PPARγ agonists in the control of integrin αIIbβ3 outside-in signalling, and provides a molecular basis by which the PPARγ agonists negatively regulate platelet activation and thrombus formation

Interannual analysis of high spatially-resolved δ18O and δ2H data in precipitation across North-East Italy

Stable water isotopes are widely-used tracers to investigate hydrological processes occurring in the atmosphere and to determine the geospatial origin of water, i.e. to acquire useful information about the hydrological cycles over catchment basins and to find the origin of water recharging rivers, aquifers, and springs. Mapping the isotopic composition of precipitation provides hydrological and climate information at regional and global scales. However, the isotopic composition of precipitation is usually analyzed at large scales with a limited spatial resolution. In Italy, a few studies mapped the oxygen stable isotopes using annually-averaged data, not accounting for the strong seasonality of the isotopic composition linked to climatic and weather factors. To partially fill this gap, the present study proposes a detailed analysis of more than 2250 isotope data (δ18O, δ2H, and deuterium excess) related to precipitations collected in the Friuli Venezia Giulia (FVG) region (Italy) with monthly or seasonal frequency in 36 sites between 1984 and 2015. The FVG region lies at the north-eastern end of Italy, bordering Austria in the North and Slovenia in the East, and extends over ~7.9·103 km2. From a hydrogeological point of view, FVG is an interesting case study. Large highly-permeable carbonate aquifers are present in the Alps and Prealps, while the southern part of the region is characterized by an alluvial plain, split by the spring belt into two sectors: the High Plain in the North, characterized by an highly-permeable unconfined aquifer, and the Low Plain in the South, characterized by a system of confined and artesian aquifers. All the aquifers are recharged by the effective precipitations which in the FVG exhibits among the highest annual precipitation rates in Italy (with peaks >3000 mm/year). For the present research, the isotopic data were used: (i) to analyze the spatial and seasonal variability of isotopic composition; (ii) to relate water isotopes with orography and weather parameters collected from meteorological stations as well as using ECMWF ERA5 reanalysis; (iii) to reconstruct the local meteoric water lines across the FVG at annual and seasonal bases; (iv) to quantify interannual trends and analyze their spatial distribution; and (iv) to model the spatial distribution of isotope content in precipitation and create annual and seasonal maps