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Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution： Reactive molecular dynamics simulations

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Nano Research 2018年第4期11卷 1757-1767页

作者： Susanna Monti Giovanni Barcaro luca sementa Vincenzo Carravetta Hans Agren CNR-ICCOM Institute of Chemistry of Organometallic Compounds Pisa 56124 Italy KTH Royal Institute of Technology School of Biotechnology Division of Theoretical Chemistry and Biology Stockholm S- 10691 Sweden CNR-IPCF Institute of Chemical and Physical Processes Pisa 56124 Italy Institute of Nanotechnology Spectroscopy and Quantum Chemistry Siberian Federal University Svobodny pr. 79 660041 Krasnoyarsk Russia

The self-assembling properties, stability, and dynamics of hybrid nanocarriers （gold nanoparticles （AuNPs） functionalized with cysteine-based peptides） in solution are studied through a series of classical molecular dynamics simulations based on a recently parametrized reactive force field. The results reveal, at the atomic level, all the details regarding the peptide adsorption mechanisms, nanoparticle stabilization, aggregation, and sintering. The data confirm and explain the experimental findings and disclose aspects that cannot be scrutinized by experiments. The biomolecules are both chemisorbed and physisorbed; self-interactions of the adsorbates and formation of stable networks of inter- connected molecules on the AuNP surfaces limit substrate reconstructions, protect the AuNPs from the action of the solvent, and prevent direct interactions of the gold surfaces. The possibility of agglomeration of the functionalized nanoparticles, compared with the sintering of the bare supports in a water solution, is demonstrated through relatively long simulations and fast steered dynamics. The analysis of the trajectories reveals that the AuNPs were well stabilized by the peptides. This prevented particle sintering and kept the particles far apart; however, part of their chains could form interconnections （crosslinks） between neighboring gold vehicles. The excellent agreement of these results with the literature confirm the reliability of the method and its potential application to the modeling of more complex materials relevant to the biomedical sector.

关键词： nanoparticle ReaxFF functionalization cross-linking biocompatibility

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Interpreting siliciclastic sedimentation in the upper Paleozoic Mulargia-Escalaplano Basin(Sardinia, Italy):influence of tectonics on provenance

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Journal of Palaeogeography 2024年第1期13卷 18-34页

作者： luca G.Costamagna Sara Criniti Dipartimento di Scienze Chimiche e Geologiche Citadella UniversitariaBlocco A09042 Monserrato CAItaly Dipartimento di Ingegneria dell'Ambiente Universita della Calabria87036 Arcavacata di Rende CSItaly

Late to post-Variscan molassic basins of Late Pennsylvanian-Permian age are exposed in Sardinia(Italy). Here, the compositional and stratigraphic evolution of the Mulargia-Escalaplano sedimentary basin(central Sardinia) has been investigated to highlight how the tectono-magmatic processes have influenced the sedimentation. Ruditic and arenitic samples were collected along well-characterized stratigraphic sections to provide a new insight into the impact of the tectono-magmatic processes on siliciclastic sedimentation. As a result, the conglomerates are mainly clast-supported, petromictic, and thus immature, with no defined maturity trend upwards. Nevertheless, pebble composition changes in times from Variscan basement pebble-rich to volcanic rock-rich, as a consequence of the basin widening and the dismantling and reworking of the coeval volcanic activity. The sandstone composition clearly changes from quartzolithic to feldspatholithic upwards, as a response to the same change of feeding and reworking of the volcanic rocks. Occasionally, interbedded quartzolithic arenites suggest exceptional floods carrying debris from the far borders of the basin. Also, the immature sandstone composition has been interpreted as being controlled by a continuous supply of fresh debris and to a rapid burial rate. In addition, the disappearance of metaradiolarite(lydite AA) Paleozoic grains in the sandstone mineral suite could represent a distinctive marker of a progressive unroofing of the Variscan chain and a clastic supply from deeper tectonic units.

关键词： Petrography Stratigraphy Provenance Molassic basins Sardinia

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Well-Posedness of Stochastic Continuity Equations on Riemannian Manifolds

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Chinese Annals of Mathematics,Series B 2024年第1期45卷 81-122页

作者： luca GALIMBERTI Kenneth H.KARLSEN Department of Mathematical Sciences NTNU Norwegian University of Science and TechnologyN-7491 TrondheimNorway Department of mathematics University of OsloP.O.Box 1053BlindernN-0316 OsloNorway

The authors analyze continuity equations with Stratonovich stochasticity,■ρ+divh[ρo(u(t,x)+∑_(i=1)^(N)a_(i)(x)w_(i)(t))]=0defined on a smooth closed Riemannian manifold M with metric *** velocity field u is perturbed by Gaussian noise terms Wi(t),:WN(t)driven by smooth spatially dependent vector fields a1(x),...,aN(x)on *** velocity u belongs to L_(t)^(1)W_(x)^(1,2)with divh u bounded in Lf,for p>d+2,where d is the dimension of M(they do not assume div_(h) u∈L_(t,x)^(∞)).For carefully chosen noise vector fields ai(and the number N of them),they show that the initial-value problem is well-posed in the class of weak L^(2) solutions,although the problem can be ill-posed in the deterministic case because of concentration *** proof of this“regularization by noise”result is based on a L^(2) estimate,which is obtained by a duality method,and a weak compactness argument.

关键词： Stochastic continuity equation Riemannian manifold Hyperbolic equa-tion Non-smooth velocity field Weak solution Existence Uniqueness

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High-speed tracked vehicle model order reduction for static and dynamic simulations

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Defence Technology（防务技术） 2024年第8期38卷 89-110页

作者： luca Dimauro Simone Venturini Antonio Tota Enrico Galvagno Mauro Velardocchia Department of Mechanical and Aerospace Engineering Politecnico di TorinoCorso Duca degli Abruzzi2410129TorinoItaly

In this paper, a model order reduction strategy is adopted for the static and dynamic behaviour simulation of a high-speed tracked vehicle. The total number of degree of freedom of the structure is condensed through a selection of interface degrees of freedom and significant global mode shapes, for an approximated description of vehicle dynamic behaviour. The methodology is implemented in a customised open-source software to reduce the computational efforts. The modelled tracked vehicle includes the sprung mass, the unsprung masses, connected by means of torsional bars, and all the track assemblies, composing the track chain. The proposed research activity presents a comprehensive investigation of the influence of the track chain, combined with longitudinal vehicle speed, on statics and vehicle dynamics, focusing on vertical dynamics. The vehicle response has been investigated both in frequency and time domain. In this last case road-wheel displacements are assumed as inputs for the model, under different working conditions, hence considering several road profiles with different amplitudes and characteristic excitation frequencies. Simulation results have proven a high fidelity in model order reduction approach and a significant contribution of the track chain in the global dynamic behaviour of the tracked vehicle.

关键词： Tracked vehicle dynamics Rubber characteristics Component mode synthesis Modal analysis Open-source

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Application of flame-formed carbon nanoparticle films for ethanol sensing Author links open overlay panel

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Particuology 2024年第8期91卷 202-210页

作者： Pegah Darvehi luca Basta Mario Commodo Patrizia Minutolo Andrea D'Anna Istituto di Scienze e Tecnologie per l’Energia e la MobilitàSostenibili Consiglio Nazionale delle RicercheP.le Tecchio 8080125NapoliItaly Dipartimento di Ingegneria Chimica dei Materiali e della Produzione IndustrialeUniversitàdegli Studi di Napoli Federico IIP.le Tecchio 8080125NapoliItaly

Carbon nanoparticles(CNPs)have received considerable attention due to their exceptional qualities and *** unique physical and chemical characteristics make them extremely intriguing as materials for numerous high-potential applications,such as electronics and gas *** study focused on producing carbon-based nanomaterial devices by deposition of flame-formed carbon nanoparticles on a suitable substrate and investigating their gas-sensing *** were produced in a fuel-rich laminar premixed ethylene/air flame and the collected CNP film was morphologically and electrically *** electrical conductivity of the film was investigated as a function of ethanol concentration and amount of deposited ***,CNP films exhibited high sensitivity to ambient ethanol gas concentrations,and rapid recovery times at room temperature,and showed a sensitivity increasing with the amount of deposited material and the surface *** findings demonstrate the high potential of combustion-generated CNPs as building materials for low-cost and portable ethanol sensors.

关键词： Flame synthesis Carbon nanoparticles Soot Nanostructured thin film Optical and electrical characterization Atomic force microscopy Sensors

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Development of deep-learning-based autonomous agents for low-speed maneuvering in Unity

Journal of Intelligent and Connected Vehicles

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Journal of Intelligent and Connected Vehicles 2024年第3期7卷 229-244页

作者： Riccardo Berta luca Lazzaroni Alessio Capello Marianna Cossu luca Forneris Alessandro Pighetti Francesco Bellotti Electrical Electronics and Telecommunication Engineering and Naval Architecture Department(DITEN)University of GenoaGenoa 16145Italy

This study provides a systematic analysis of the resource-consuming training of deep reinforcement-learning (DRL) agents for simulated low-speed automated driving (AD). In Unity, this study established two case studies: garage parking and navigating an obstacle-dense area. Our analysis involves training a path-planning agent with real-time-only sensor information. This study addresses research questions insufficiently covered in the literature, exploring curriculum learning (CL), agent generalization (knowledge transfer), computation distribution (CPU vs. GPU), and mapless navigation. CL proved necessary for the garage scenario and beneficial for obstacle avoidance. It involved adjustments at different stages, including terminal conditions, environment complexity, and reward function hyperparameters, guided by their evolution in multiple training attempts. Fine-tuning the simulation tick and decision period parameters was crucial for effective training. The abstraction of high-level concepts (e.g., obstacle avoidance) necessitates training the agent in sufficiently complex environments in terms of the number of obstacles. While blogs and forums discuss training machine learning models in Unity, a lack of scientific articles on DRL agents for AD persists. However, since agent development requires considerable training time and difficult procedures, there is a growing need to support such research through scientific means. In addition to our findings, we contribute to the R&D community by providing our environment with open sources.

关键词： automated driving autonomous agents deep reinforcement learning curriculum learning modeling and simulation

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Prevention of hepatitis B reactivation in patients with hematologic malignancies treated with novel systemic therapies:Who and Why?

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World Journal of Gastroenterology 2024年第5期30卷 509-511页

作者： Matteo Tonnini Clara Solera Horna luca Ielasi Department of Medical and Surgical Sciences University of BolognaBologna 40138Italy Division of Internal Medicine Hepatobiliary and Immunoallergic DiseasesIRCCS Azienda Ospedaliero-Universitaria di BolognaBologna 40138Italy Infectious Disease Unit Azienda USL-IRCCS di Reggio EmiliaReggio Emilia 42123Italy Department of Internal Medicine Ospedale degli Infermi di FaenzaFaenza 48018Italy

The risk of reactivation in patients with chronic or past/resolved hepatitis B virus(HBV)infection receiving chemotherapy or immunosuppressive drugs is a wellknown *** indication of antiviral prophylaxis with nucleo(t)side analogue is given according to the risk of HBV reactivation of the prescribed *** the advent of new drugs is occurring in all the field of medicine,in the setting of hematologic malignancies the last few years have been characterized by several drug classes and innovative cellular *** novel therapies,there are few data about the rate of HBV reactivation and the decision of starting or not an antiviral prophylaxis could be ***,patients are often treated with a combination of different drugs,so evaluating the actual role of these new therapies in increasing the risk of HBV reactivation is *** results are now available,but further studies are still *** with chronic HBV infection[hepatitis B surface antigen(HBsAg)positive]are reasonably all ***/resolved HBV patients(HBsAg negative)are the actual area of uncertainty where it could be difficult choosing between prophylaxis and pre-emptive strategy.

关键词： Hepatitis B reactivation Hepatitis B virus Antiviral prophylaxis Hematologic malignancies Chimeric antigens receptor-T cell therapy Immune checkpoint inhibitors

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Improvement of Surface Mechanical and Tribological Characteristics of L-PBF Processed Commercially Pure Titanium through Ultrasonic Impact Treatment

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Acta Metallurgica Sinica(English Letters) 2024年第6期37卷 1034-1046页

作者： Iman Ansarian Reza Taghiabadi Saeid Amini Mohammad Hossein Mosallanejad luca Iuliano Abdollah Saboori Department of Materials Science and Metallurgy Imam Khomeini International University(IKIU)QazvinIran Department of Mechanical Engineering University of KashanKashanIran Integrated Additive Manufacturing Center Department of Management and Production EngineeringPolitecnico di TorinoCorso Duca Degli Abruzzi 2410129TurinItaly

Multi-pass ultrasonic impact treatment(UIT)was applied to modify the microstructure and improve the mechanical and tribological characteristics at the near-surface region of commercially pure Ti(CP-Ti)specimens produced by the laser powder bed fusion(L-PBF)*** considerably refined the L-PBF process-related acicular martensites(α′-M)and produced a well-homogenized and dense surface microstructure,where the porosity content of 1-,3-,and 5-pass UITed samples was reduced by 43,60,and 67%,*** UITed samples showed an enhancement in their near-surface mechanical properties up to a depth of about 300μ*** nanoindentation results for the 3-pass UITed sample revealed an increase of about 53,45,and 220%in its nanohardness,H/E_(r),and H_(3)/E_(r)^(2)indices,*** stylus profilometry results showed that performing the UIT removed the L-PBF-related features/defects and offered a smooth *** roughness average(R_(a))and the skewness(R_(sk))of the 3-pass UITed sample were found to be lower than those of the L-PBFed sample by 95 and 223%,*** the UIT also enhanced the material ratio,where the maximum load-bearing capacity(~100%)in as-L-PBFed(as-built)and 3-pass UITed samples was obtained at 60-and 10-µm depths,*** tribological investigations showed that applying the UIT resulted in a significant reduction of wear rate and average coefficient of friction(COF)of *** instance,under the normal pressures of 0.05 and 0.2 MPa,the wear rate and COF of the 3-pass UITed sample were lower than those of the L-PBFed sample by 65 and 58%,and 20 and 17%,respectively.

关键词： Laser powder bed fusion Ultrasonic impact treatment Commercially pure Ti(CP-Ti) Surface mechanical properties Tribological properties

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Lower Continental Crusts Involved in the Alpine Orogeny:New Insight from the Santa Lucia Nappe Metasediments(Corsica,France)

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Acta Geologica Sinica(English Edition) 2024年第4期98卷 904-920页

作者： Chiara FRASSI Maria DI ROSA luca PANDOLFI Michele MARRONI Dipartimento di Scienze della Terra Universitàdi PisaVia Santa Maria 5356126 PisaItaly Istituto di Geoscienze e Georisorse IGG-CNRVia Moruzzi50124 PisaItaly

In the Alpine Corsica(France),the Santa Lucia Nappe represents a peculiar unit preserving the unique relicts of Paleozoic lower to medium continental *** consists of composite basement affected by Permian granulite facies metamorphic conditions unconformably covered by a Late Cretaceous clastic sequence(Tomboni Conglomerate and Tralonca Flysch)affected by polyphase deformation and *** this work,we present a new reconstruction of the deformation events registered by the Tralonca Flysch during the Alpine *** D1 phase was testified by rare isoclinal *** D2 phase produced a continuous foliation and a map-scale sheath-fold with a top-to-W sense of *** D3 phase produced E-verging non-cylindrical folds and S3 crenulation cleavage that is not associated to metamorphic *** present the first temperature-pressure-deformation(P-T-d)path for the Tralonca Flysch,demonstrating that the Santa Lucia Nappe underwent accretion and then first stage exhumation in the Alpine wedge during the D1 phase with pressure and temperature peaks both occurred under blueschist metamorphic *** D2 phase occurred at lower pressure-temperature conditions during a second stage *** pressure-temperaturedeformation path is comparable with those of the Lower Units(i.e.,the subducted continental units of Alpine Corsica)suggesting a common geodynamic history.

关键词： blueschist-facies metamorphism P-T-d path Santa Lucia Nappe Corsica Alpine orogeny

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Current trends on the use of deep learning methods for image analysis in energy applications

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Energy and AI 2024年第1期15卷 342-355页

作者： Mattia Casini Paolo De Angelis Eliodoro Chiavazzo luca Bergamasco Department of Energy Politecnico di TorinoCorso Duca degli Abruzzi 24Turin10129Italy

Deep learning methods for image analysis are attracting increasing interest for application in a wide range of different research *** we aim to systematically analyze and discuss the most relevant examples for the energy *** this,we perform a comprehensive literature screening on applications of deep learning methods for image analysis,classify the results in application macro-areas,and discuss the emerging trends on the available energy-related *** results of the analysis show that,while the exploitation of these methods for energy applications still appears to be at an early stage,the interest during the last years,in terms of number of published works,has considerably *** provide a systematic overview on the available energy-related examples,we present a schematic correlation chart mapping algorithms,tasks,and *** reported analysis is intended to provide an up-to-date overview on the current application trends and potential developments for energy applications in the next future.

关键词： Deep learning Image analysis Convolutional neural networks Energy applications

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