Defect state model for localized excitations in LiF

We find that a defect state treatment of localized excitations in LiF within the local density functional formalism accounts remarkably well for the observed experimental (core plus optical gap) excitations — in contrast to the failure of the one-electron band model. We show that when electron relaxation, self-interaction and charge polarization effects are taken into account by treating the excitation as a localized points defect, the improved band model predicts the correct excitation and interband states.     

The Renormalization Group and Its Finite Lattice Approximations

We investigate finite lattice approximations to the Wilson renormalization group in models of unconstrained spins. We discuss first the properties of the renormalization group transformation (RGT) that control the accuracy of this type of approximation and explain different methods and techniques to practically identify them. We also discuss how to determine the anomalous dimension of the field. We apply our considerations to a linear sigma model in two dimensions in the domain of attraction of the Ising fixed point using a Bell–Wilson RGT. We are able to identify optimal RGTs which allow accurate computations of quantities such as critical exponents, fixed-point couplings and eigenvectors with modest statistics. We finally discuss the advantages and limitations of this type of approach.     

Plasma sprayed alumina coatings for radiation detector development

Conventional design of radiation detectors uses sintered ceramic insulating modules. The major drawback of these ceramic components is their inherent brittleness. Ion chambers, in which these ceramic spacers are replaced by metallic components with plasma spray coated alumina, have been developed in our Research Centre. These components act as thin spacers that have good mechanical strength as well as high electrical insulation and replace alumina insulators with the same dimensions. As a result, the design of the beam loss monitor ion chamber for CAT could be simplified by coating the outer surface of the HT electrode with alumina. One of the chambers developed for isotope calibrator for brachytherapy gamma sources has its outer aluminium electrode (60 mm dia × 220 mm long) coated with 250 μ thick alumina (97%) + titania (3%). In view of potential applications in neutron-sensitive ion chambers used in reactor control instrumentation, studies were carried out on alumina 100 μ to 500 μ thick coatings on copper, aluminium and SS components. The electrical insulation varied from 10⁸ ohms to 10¹² ohms for coating thicknesses above 200 μ. The porosity in the coating resulted in some fall in electrical insulation due to moisture absorption. An improvement could be achieved by providing the ceramic surface with moisture-repellent silicone oil coating. Irradiation at Apsara reactor core location showed that the coating on aluminium was found to be unaffected after exposure to 10¹⁷ nvt fluence.     

A hierarchical multi-label classification ant colony algorithm for protein function prediction

This paper proposes a novel ant colony optimisation (ACO) algorithm tailored for the hierarchical multi-label classification problem of protein function prediction. This problem is a very active research field, given the large increase in the number of uncharacterised proteins available for analysis and the importance of determining their functions in order to improve the current biological knowledge. Since it is known that a protein can perform more than one function and many protein functional-definition schemes are organised in a hierarchical structure, the classification problem in this case is an instance of a hierarchical multi-label problem. In this type of problem, each example may belong to multiple class labels and class labels are organised in a hierarchical structure—either a tree or a directed acyclic graph structure. It presents a more complex problem than conventional flat classification, given that the classification algorithm has to take into account hierarchical relationships between class labels and be able to predict multiple class labels for the same example. The proposed ACO algorithm discovers an ordered list of hierarchical multi-label classification rules. It is evaluated on sixteen challenging bioinformatics data sets involving hundreds or thousands of class labels to be predicted and compared against state-of-the-art decision tree induction algorithms for hierarchical multi-label classification.     

Acoustic energy harvesting using an electromechanical Helmholtz resonator

This paper presents the development of an acoustic energy harvester using an electromechanical Helmholtz resonator (EMHR). The EMHR consists of an orifice, cavity, and a piezoelectric diaphragm. Acoustic energy is converted to mechanical energy when sound incident on the orifice generates an oscillatory pressure in the cavity, which in turns causes the vibration of the diaphragm. The conversion of acoustic energy to electrical energy is achieved via piezoelectric transduction in the diaphragm of the EMHR. Moreover, the diaphragm is coupled with energy reclamation circuitry to increase the efficiency of the energy conversion. Lumped element modeling of the EMHR is used to provide physical insight into the coupled energy domain dynamics governing the energy reclamation process. The feasibility of acoustic energy reclamation using an EMHR is demonstrated in a plane wave tube for two power converter topologies. The first is comprised of only a rectifier, and the second uses a rectifier connected to a flyback converter to improve load matching. Experimental results indicate that approximately 30 mW of output power is harvested for an incident sound pressure level of 160 dB with a flyback converter. Such power level is sufficient to power a variety of low power electronic devices.     

Spiral growth and step edge barriers

The growth of spiral mounds containing a screw dislocation is compared to the growth of wedding cakes by two-dimensional nucleation. Using phase field simulations and homoepitaxial growth experiments on the Pt(111) surface we show that both structures attain the same large scale shape when a significant step-edge barrier suppresses interlayer transport. The higher vertical growth rate of the spiral mounds on Pt(111) reflects the different incorporation mechanisms for atoms in the top region and can be formally represented by an enhanced apparent step-edge barrier.     

The COVID-19 pandemic: model-based evaluation of non-pharmaceutical interventions and prognoses

For the electrically actuated microbeam subjected to a combination of DC and AC voltage loadings, we studied the nonlinear dynamical responses and internal resonance analytically. The flexible boundary condition is considered. The modal interaction due to three-to-one internal resonance between the first and second modes is highlighted. The method of multiple scales is employed to get the modulation equation, which describes the amplitude and phases of the involving modes. Then, the equilibrium solutions of the modulation equation are calculated and their stability is examined. The frequency and force response curves reflecting the primary resonance (the first mode) are presented. We find that the first and second modes in the proposed model are coupled, and hence the energy transfer can occur between the involving modes. Moreover, it is found that the response of the system may encounter Hopf bifurcation for some specific parameters. As for simulation, the Galerkin scheme is applied to verify the analytical results in terms of time history, phase-plane portrait, Fourier spectrum, and Poincare section. The simulation results are in good agreement with the analytical ones.     

Broadening the frequency bandwidth of a finite extensibility nonlinear vibration absorber by exploiting its internal resonances

Nonlinear Dynamics - In this paper, the dynamics response of a finite extensibility nonlinear elastic (FENE) absorber attached to a nonlinear primary system is investigated by writing the modal...     

Nanoweb Surface-Mounted Metal–Organic Framework Films with Tunable Amounts of Acid Sites as Tailored Catalysts

Metal–organic frameworks (MOFs) are a promising class of materials for many applications, due to their high chemical tunability and superb porosity. By growing MOFs as (thin-)films, additional properties and potential applications become available. Here, copper (II) 1,3,5-benzenetricarboxylate (Cu-BTC) metal–organic framework (MOF) thin-films are reported, which were synthesized by spin-coating, resulting in “nanowebs”, that is, fiber-like structures. These surface-mounted MOFs (SURMOFs) were studied by using photoinduced force microscopy (PiFM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). The optimal concentration of precursors (10 mm ) was determined that resulted in chemically homogeneous, pure nanowebs. Furthermore, the morphology and (un)coordinated Cu sites in the web were tuned by varying the rotation speed of the spin-coating process. X-ray diffraction (XRD) analysis showed that rotation speeds ≥2000 rpm (with precursors in a water/ethanol solution) generate the catena-triaqua-μ-(1,3,5-benzenetricarboxylate)-copper(II), or Cu(BTC)(H₂O)₃ coordination polymer. X-ray photoelectron spectroscopy (XPS) highlighted the strong decrease in number of (defective) Cu⁺ sites, as the nanowebs mainly consist of coordinated Cu²⁺ Lewis acid sites (LAS) and organic linker–linker, for example, hydrogen-bonding, interactions. Finally, the Lewis-acidic character of the Cu sites is illustrated by testing the films as catalysts in the isomerization of α-pinene oxide. The higher number of LAS (≥3000 rpm), result in higher campholenic aldehyde selectivity reaching up to 87.7 %. Furthermore, the strength of a combined micro- and spectroscopic approach in understanding the nature of MOF thin-films in a spatially resolved manner is highlighted.     

Highly Enantioselective,Organocatalytic, and Scalable Synthesis of a Rare cis,cis-Tricyclic Diterpenoid

A highly enantioselective, organocatalytic, and scalable synthesis of a very unusual cis-decalin-cis-hydrindane tricyclic diterpenoid system has been achieved. Despite the prevalent pharmacological space that the related trans,trans and trans,cis-systems occupy, there have been no reports of an asymmetric synthesis of the cis,cis systems in the literature until now. We demonstrate the flexibility of our approach not only through access to a diverse range of products, all of which are attained in exceptionally high selectivities, but also by showing their easy conversion to the corresponding trans,cis-system and other derivatives.