Efficient particle labeling in atomistic simulations

The authors develop an efficient particle labeling procedure based on a linked cell algorithm which is shown to reduce the computing time for a molecular dynamics simulation by a factor of 3. They prove that the improvement of performance is due to the efficient fulfillment of both spatial and temporal locality principles, as implemented by the contiguity of labels corresponding to interacting atoms. Finally, they show that the present label reordering procedure can be used to devise an efficient parallel one-dimensional domain decomposition molecular dynamics scheme.     

New Halogen-Containing Drugs Approved by FDA in 2021: An Overview on Their Syntheses and Pharmaceutical Use

This review describes the recent Food and Drug Administration (FDA)-approved drugs (in the year 2021) containing at least one halogen atom (covalently bound). The structures proposed throughout this work are grouped according to their therapeutical use. Their synthesis is presented as well. The number of halogenated molecules that are reaching the market is regularly preserved, and 14 of the 50 molecules approved by the FDA in the last year contain halogens. This underlines the emergent role of halogens and, in particular, of fluorine and chlorine in the preparation of drugs for the treatment of several diseases such as viral infections, several types of cancer, cardiovascular disease, multiple sclerosis, migraine and inflammatory diseases such as vasculitis.     

A class of uniaxial phenomenological models for simulating hysteretic phenomena in rate-independent mechanical systems and materials

Nonlinear Dynamics - We present a general formulation of a class of uniaxial phenomenological models, able to accurately simulate hysteretic phenomena in rate-independent mechanical systems and...     

Complete solutions of three-dimensional problems in transversely isotropic media

Continuum Mechanics and Thermodynamics - We present a systematic approach to the derivation of complete solutions for three-dimensional transversely isotropic elastic problems. The class of...     

Control of an oscillating water column wave energy converter based on dielectric elastomer generator

This paper introduces a model-based control strategy for a wave energy converter (WEC) based on dielectric elastomer generators (DEGs), i.e. a device that can convert the energy of ocean waves into electricity by employing deformable elastomeric transducers with variable capacitance. The analysed system combines the concept of oscillating water column WEC with an inflated circular diaphragm DEG (ICD-DEG). The device features strongly nonlinear dynamics due to the ICD-DEG electro-hyperelastic response and the compressibility of the air volume comprised between the water column and the ICD-DEG, while the hydrodynamic loads can be approximated as linear. The optimal control solution that maximises the power extraction of the device is numerically investigated in the case of monochromatic waves over the typical frequency and amplitude ranges of sea waves. The more realistic case of panchromatic waves is also analysed through the implementation, in simulation environment, of a real-time controller. This regulator is based on a simple sub-optimal control logic that is deduced from the monochromatic case. The performance of the proposed control strategy is illustrated in comparison with unoptimised algorithms.     

Experimental realization of optimal noise estimation for a general Pauli channel

We present the experimental realization of the optimal estimation protocol for a Pauli noisy channel. The method is based on the generation of 2-qubit Bell states and the introduction of quantum noise in a controlled way on one of the state subsystems. The efficiency of the optimal estimation, achieved by a Bell measurement, is shown to outperform quantum process tomography.     

Taming nonlocality in theories with Planck-scale deformed Lorentz symmetry

We report a general analysis of worldlines for theories with deformed relativistic symmetries and momentum dependence of the speed of photons. Our formalization is faithful to Einstein's program, with spacetime points viewed as an abstraction of physical events. The emerging picture imposes the renunciation of the idealization of absolutely coincident events, but is free from some pathologies which had been previously conjectured.