Statistical Laws in Urban Mobility from microscopic GPS data in the area of Florence

The application of Statistical Physics to social systems is mainly related to the search for macroscopic laws, that can be derived from experimental data averaged in time or space,assuming the system in a steady state. One of the major goals would be to find a connection between the statistical laws to the microscopic properties: for example to understand the nature of the microscopic interactions or to point out the existence of interaction networks. The probability theory suggests the existence of few classes of stationary distributions in the thermodynamics limit, so that the question is if a statistical physics approach could be able to enroll the complex nature of the social systems. We have analyzed a large GPS data base for single vehicle mobility in the Florence urban area, obtaining statistical laws for path lengths, for activity downtimes and for activity degrees. We show also that simple generic assumptions on the microscopic behavior could explain the existence of stationary macroscopic laws, with an universal function describing the distribution. Our conclusion is that understanding the system complexity requires dynamical data-base for the microscopic evolution, that allow to solve both small space and time scales in order to study the transients.Comment: 17 pages, 14 figures .jpg, use imsart.cl

Assessing the Quality of QM/MM Approaches to Describe Vacuo-to-water Solvatochromic Shifts

The performance of different Quantum Mechanics/Molecular Mechanics embedding models to compute vacuo-to-water solvatochromic shifts are investigated. In particular, both non-polarizable and polarizable approaches are analyzed and computed results as compared to reference experimental data. We show that none of the approaches outperforms the others and that errors strongly depend on the nature of the molecular transition. Thus, we prove that the best choice of embedding model highly depends on the molecular system, and that the use a specific approach as a black-box can lead to significant errors and sometimes totally wrong predictions.Comment: 12 pages, 6 figure

Graphene Plasmonics: a Novel Fully Atomistic Approach for Realistic Structures

We demonstrate that the plasmonic properties of realistic graphene and graphene-based materials can effectively and accurately be modeled by a novel, fully atomistic, yet classical, approach, named $\omega$FQ. Such model is able to reproduce all plasmonic features of these materials, and their dependence on shape, dimension and fundamental physical parameters (Fermi energy, relaxation time and two-dimensional electron density). Remarkably, $\omega$FQ is able to accurately reproduce experimental data for realistic structures of hundreds of nanometers ($\sim$ 370.000 atoms), which cannot be afforded by any \emph{ab-initio} method. Also, the atomistic nature of $\omega$FQ permits the investigation of complex shapes, which can hardly be dealt with by exploiting widespread continuum approaches.Comment: 20 pages, 4 figure

QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

We present quantum mechanics (QM)/frequency dependent fluctuating charge (QM/ωFQ) and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to model surface-enhanced Raman scattering spectra of molecular systems adsorbed on plasmonic nanostructures. The methods are based on a QM/classical partitioning of the system, where the plasmonic substrate is treated by means of the atomistic electromagnetic models ωFQ and ωFQFμ, which are able to describe in a unique fashion and at the same level of accuracy the plasmonic properties of noble metal nanostructures and graphene-based materials. Such methods are based on classical physics, i.e. Drude conduction theory, classical electrodynamics, and atomistic polarizability to account for interband transitions, by also including an ad-hoc phenomenological correction to describe quantum tunneling. QM/ωFQ and QM/ωFQFμ are thus applied to selected test cases, for which computed results are compared with available experiments, showing the robustness and reliability of both approaches

Fully Atomistic Modeling of Plasmonic Bimetallic Nanoparticles: Nanoalloys and Core-Shell Systems

The recently developed ωFQFμ model (ACS Photonics, 9, 3,025–3,034) is extended to bimetallic nanoparticles, such as nanoalloys and core-shell systems. The method finds its grounds in basic physical concepts, such as Drude conduction theory, electrostatics, interband transitions, and quantum tunneling. The approach, which is parametrized on ab initio simulations of Ag-Au nanoalloys, is challenged against complex Ag-Au nanostructures (spheres, nanorods, and core-shell nanoparticles). Remarkable agreement with available experimental data is found, thus demonstrating the reliability of the newly developed approach

Management of neuropathic pain: A graph theory-based presentation of literature review.

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An End-to-End Solution for Enabling Urban Cyclability: The Bike2Work Experience

Mobility plays a fundamental role in modern cities. How citizens experience the city, access its core services, and participate in city life, strongly depends on its mobility organization and efficiency. The challenges that municipalities face are very ambitious: on the one hand, administrators must guarantee their citizens the right to mobility and to easily access local services; on the other hand, they need to minimize the economic, social, and environmental costs of the mobility system. Municipalities are increasingly facing problems of traffic congestion, road safety, energy dependency and air pollution, and therefore encouraging a shift towards sustainable mobility habits based on active mobility is of central importance. Active modes, such as cycling, should be particularly encouraged, especially for local recurrent journeys (i.e., home-to-school, home-to-work). In this context, addressing and mitigating commuter-generated traffic requires engaging public and private stakeholders through innovative and collaborative approaches that focus not only on supply (e.g., roads and vehicles) but also on transportation demand management. In this paper, we propose an end-to-end solution for enabling urban cyclability. It supports the companies' Mobility Managers (MMs) acting on the promotion of active mobility for home-to-work commuting, helps the city administrators to understand the needed urban planning interventions, and motivates the citizens to sustainable mobility. To evaluate the effectiveness of the proposed solution we developed two analyses: the first to accurately analyze the user experience and any behaviour change related to the BIKE2WORK initiative, and the second to demonstrate how exploiting the collected data we can inform and possible guide the involved municipality (i.e., Ferrara, a city in Northern Italy) in improving the urban cyclability.Comment: 12 pages, 11 figure

Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption cross-sections. By virtue of a variational formulation of the quantum/classical polarizable coupling, we are able to exploit an atomic orbital-based quasienergy formalism to derive the additional coupling terms in the response equations. Our formalism can be extended to the calculation of arbitrary order response functions and their residues. The approach has been applied to the challenging problem of one- and two-photon spectra of rhodamine 6G (R6G) in aqueous solution. Solvent effects on one- and two-photon spectra of R6G in aqueous solution have been analyzed by considering three different approaches, from a continuum (QM/PCM) to two QM/MM models (non-polarizable QM/TIP3P and polarizable QM/FQ). Both QM/TIP3P and QM/FQ simulated OPA and TPA spectra show that the inclusion of discrete water solvent molecules is essential to increase the agreement between theory and experiment. QM/FQ has been shown to give the best agreement with experiments

Arbuscular Mycorrhizal Fungi and Associated Microbiota as Plant Biostimulants: Research Strategies for the Selection of the Best Performing Inocula

Arbuscular mycorrhizal fungi (AMF) are beneficial soil microorganisms establishing mutualistic symbioses with the roots of the most important food crops and playing key roles in the maintenance of long-term soil fertility and health. The great inter- and intra-specific AMF diversity can be fully exploited by selecting AMF inocula on the basis of their colonization ability and efficiency, which are aaffected by fungal and plant genotypes and diverse environmental variables. The multiple services provided by AMF are the result of the synergistic activities of the bacterial communities living in the mycorrhizosphere, encompassing nitrogen fixation, P solubilization, and the production of phytohormones, siderophores, and antibiotics. The tripartite association among host plants, mycorrhizal symbionts, and associated bacteria show beneficial emerging properties which could be efficiently exploited in sustainable agriculture. Further in-depth studies, both in microcosms and in the field, performed on different AMF species and isolates, should evaluate their colonization ability, efficiency, and resilience. Transcriptomic studies can reveal the expression levels of nutrient transporter genes in fungal absorbing hyphae in the presence of selected bacterial strains. Eventually, newly designed multifunctional microbial consortia can be utilized as biofertilizers and biostimulants in sustainable and innovative production systems

Chemical composition of the essential oils from leaves and flowers of Passiflor sexocellata and Passiflora trifasciata

The chemical composition of the essential oils of Passiflora sexocellata and Passiflora trifasciata (Passifloraceae, subgenus Decaloba) were studied for the first time. Essential oils were obtained by steam distillation of fresh leaves and flowers. The chemical composition was assessed by using GC/FID and GC/MS. For P. sexocellata leaves, the optimized analytical procedure allowed the identification of 33 compounds (75% of the total oil composition) and 29 (74% of the total oil composition) in flowers. Regarding P. trifasciata, 35 compounds (76% of the total oil composition) were detected in leaves and 32 (71% of the total oil composition) in flowers. Terpenes and mono unsaturated hydrocarbons were quantified as major constituents of the volatile fraction in flowers (17.0 to 52.6%) and (13.7 to 20.0%). Organic acids were detected in both leaves and flowers with a percentage ranging from 3.3% to 32.0%. Aldehydes were also detected in leaves (12.6 to 41.4%) and in flowers (1.4 to 5.1%). The GC/MS analyzes allowed alcohols to be detected in leaves (20.6 to 42.9%) and in flowers (8.2 to 18.1%). These compounds represent the most important feature of the large Passiflora family. Moreover, a critical role in the coevolved mechanisms of pollinators' interaction has been investigated