Plane wave scattering by a spherical di-electric particle in motion : a relativistic extension of the Mie theory

Light scattering from small spherical particles has applications in a vast number of disciplines including astrophysics, meteorology optics and particle sizing. Mie theory provides an exact analytical characterization of plane wave scattering from spherical dielectric objects. There exist many variants of the Mie theory where fundamental assumptions of the theory has been relaxed to make generalizations. Notable such extensions are generalized Mie theory where plane waves are replaced by optical beams, scattering from lossy particles, scattering from layered particles or shells and scattering of partially coherent (non-classical) light. However, no work has yet been reported in the literature on modifications required to account for scattering when the particle or the source is in motion relative to each other. This is an important problem where many applications can be found in disciplines involving moving particle size characterization. In this paper we propose a novel approach, using special relativity, to address this problem by extending the standard Mie theory for scattering by a particle in motion with a constant speed, which may be very low, moderate or comparable to the speed of light. The proposed technique involves transforming the scattering problem to a reference frame co-moving with the particle, then applying the Mie theory in that frame and transforming the scattered field back to the reference frame of the observer.

Ultra-wideline 14N solid-state NMR as a method for differentiating polymorphs: glycine as a case study

Nitrogen-14 solid-state NMR (SSNMR) is utilized to differentiate three polymorphic forms and a hydrochloride (HCl) salt of the amino acid glycine. Frequency-swept Wideband, Uniform Rate, Smooth Truncated (WURST) pulses were used in conjunction with Carr-Purcell Meiboom-Gill refocusing, in the form of the WURST-CPMG pulse sequence, for all spectral acquisitions. The ¹⁴N quadrupolar interaction is shown to be very sensitive to variations in the local electric field gradients (EFGs) about the ¹⁴N nucleus; hence, differentiation of the samples is accomplished through determination of the quadrupolar parameters CQ and ηQ, which are obtained from analytical simulations of the ¹⁴N SSNMR powder patterns of stationary samples (i.e., static NMR spectra). Additionally, differentiation of the polymorphs is also possible via the measurement of ¹⁴N effective transverse relaxation time constants, T^eff2(¹⁴N). Plane-wave density functional theory (DFT) calculations, which exploit the periodicity of crystal lattices, are utilized to confirm the experimentally determined quadrupolar parameters as well as to determine the orientation of the ¹⁴N EFG tensors in the molecular frames. Several signal-enhancement techniques are also discussed to help improve the sensitivity of the ¹⁴N SSNMR acquisition method, including the use of selective deuteration, the application of the BRoadband Adiabatic INversion Cross-Polarization (BRAIN-CP) technique, and the use of variable-temperature (VT) experiments. Finally, we examine several cases where ¹⁴N VT experiments employing Carr-Purcell-Meiboom-Gill (CPMG) refocusing are used to approximate the rotational energy barriers for RNH3⁺ groups.

Chemisorbed and physisorbed Structures for 1,10-Phenanthroline and Dipyrido[3,2-a:2',3'-c]phenazine on Au(111)

Scanning tunneling microscopy (STM) images of 1,10-phenanthroline (PHEN) and dipyrido[3,2-a:2‘,3‘-c]phenazine (DPPZ) on Au(111) are recorded using both in situ and ex situ techniques. The images of PHEN depict regimes of physisorption and chemisorption, whereas DPPZ is only physisorbed. All physisorbed structures are not pitted and fluctuate dynamically, involving aligned (4 × 4) surface domains with short-range (ca. 20 molecules) order for PHEN but unaligned chains with medium-range (ca. 100 molecules) order for DPPZ. In contrast, the chemisorbed PHEN monolayers remain stable for days, are associated with surface pitting, and form a (4 × √13)R46° lattice with long-range order. The density of pitted atoms on large gold terraces is shown to match the density of chemisorbed molecules, suggesting that gold adatoms link PHEN to the surface. For PHEN, chemisorbed and physisorbed adsorbate structures are optimized using plane-wave density-functional theory (DFT) calculations for the surface structure. Realistic binding energies are then obtained adding dispersive corrections determined using complete-active-space self-consistent field calculations using second-order perturbation theory (CASPT2) applied to cluster-interaction models. A fine balance between the large adsorbate−adsorbate dispersive forces, adsorbate−surface dispersive forces, gold ligation energy, and surface mining energy is shown to dictate the observed phenomena, leading to high surface mobility and substrate/surface lattice incommensurability. Increasing the magnitude of the dispersive forces through use of DPPZ, rather than PHEN, to disturb this balance produced physisorbed monolayers without pits and/or surface registration but with much longer-range order. Analogies are drawn with similar but poorly understood processes involved in the binding of thiols to Au(111).

Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model.

To fully harness the enormous potential offered by interfaces between graphitic nanostructures and biomolecules, detailed connections between adsorbed conformations and adsorption behaviour are needed. To elucidate these links, a key approach, in partnership with experimental techniques, is molecular simulation. For this, a force-field (FF) that can appropriately capture the relevant physics and chemistry of these complex bio-interfaces, while allowing extensive conformational sampling, and also supporting inter-operability with known biological FFs, is a pivotal requirement. Here, we present and apply such a force-field, GRAPPA, designed to work with the CHARMM FF. GRAPPA is an efficiently implemented polarisable force-field, informed by extensive plane-wave DFT calculations using the revPBE-vdW-DF functional. GRAPPA adequately recovers the spatial and orientational structuring of the aqueous interface of graphene and carbon nanotubes, compared with more sophisticated approaches. We apply GRAPPA to determine the free energy of adsorption for a range of amino acids, identifying Trp, Tyr and Arg to have the strongest binding affinity and Asp to be a weak binder. The GRAPPA FF can be readily incorporated into mainstream simulation packages, and will enable large-scale polarisable biointerfacial simulations at graphitic interfaces, that will aid the development of biomolecule-mediated, solution-based graphene processing and self-assembly strategies.

Spectroscopic and computational characterizations of alkaline-earth- and heavy-metal-exchanged natrolites

Synchrotron infrared (IR) and micro-Raman spectra of natrolites containing alkaline-earth ions (Ca2+, Sr2+, and Ba2+) and heavy metals (Cd2+, Pb2+, and Ag+) as extra-framework cations (EFCs) were measured under ambient conditions. Complementing our previous spectroscopic investigations of natrolites with monovalent alkali metal (Li+, Na+, K+, Rb +, and Cs+) EFCs, we establish a correlation between the redshifts of the frequencies of the 4-ring and helical 8-ring units and the size of the EFCs in natrolite. Through ab initio calculations we have derived structural models of Ca2+- and Ag+-exchanged natrolites with hydrogen atoms, and found that the frequency shifts in the H - O - H bending mode and the differences in the O - H stretching vibration modes can be correlated with the orientations of the water molecules along the natrolite channel. Assuming that the members of a solid solution series behave as an ideal mixture, we will be able to use spectroscopy to probe compositions. Deviation from ideal behavior might indicate the occurrence of phase separation on various length scales. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Guided wave propagation and spectral element method for debonding damage assessment in RC structures

A concrete–steel interface spectral element is developed to study the guided wave propagation along the steel rebar in the concrete. Scalar damage parameters characterizing changes in the interface (debonding damage) are incorporated into the formulation of the spectral finite element that is used for damage detection of reinforced concrete structures. Experimental tests are carried out on a reinforced concrete beam with embedded piezoelectric elements to verify the performance of the proposed model and algorithm. Parametric studies are performed to evaluate the effect of different damage scenarios on wave propagation in the reinforced concrete structures. Numerical simulations and experimental results show that the method is effective to model wave propagation along the steel rebar in concrete and promising to detect damage in the concrete–steel interface.

A study of guided wave propagation in timber pole using spectral finite element method

Timber is one of the most widely used structural material all over the world. Round timbers can be seen as a structural component in historical buildings, jetties, short span bridges and also as piles for foundation and poles for electrical and power distribution. To evaluate the current condition of these cylindrical type timber structures, guided wave has a great potential. However, the difficulties associated with the guided wave propagation in timber materials includes orthotropic behaviour of wood, moisture contents, temperature, grain direction, etc. In addition, the effect of fully or partially filled surrounding media, such as soil, water, etc. causes attenuation on the generated stress wave. In order to investigate the effects of these parameters on guided wave propagation, extensive numerical simulation is required to conduct parametric studies. Moreover, due to the presence of multi modes in guided wave propagation, dispersion curves are of great importance. Even though conventional finite element method (FEM) can determine dispersion curves along with wave propagation in time domain, it is highly computationally expensive. Furthermore, incorporating orthotropic behaviour and surrounding media to model a thick cylindrical wave (large diameter cylindrical structures) make conventional FEM inefficient for this purpose. In contrast, spectral finite element method (SFEM) is a semi analytical method to model the guided wave propagation which does not need fine meshes compared to the other methods, such as FEM or finite difference method (FDM). Also, even distribution of mass and stiffness of structures can be obtained with very few elements using SFEM. In this paper, the suitability of SFEM is investigated to model guided wave propagation through an orthotropic cylindrical waveguide with the presence of surrounding soil. Both the frequency domain analysis (dispersion curves) and time domain reconstruction for a multi-mode generated input signal are presented under different loading location. The dispersion curves obtained from SFEM are compared against analytical solution to verify its accuracy. Lastly, different numerical issues to solve for the dispersion curves and time domain results using SFEM are also discussed.

Method for determining reaction rate of mild steel containers during melting of magnesium-aluminium alloys and effect of aluminium content on directionally solidified microstructures

A magnesium alloy of eutectic composition (33 wt-'%Al) was directionally solidified in mild steel tubes at two growth rates, 32 and 580 mum s(-1,) in a temperature gradient between 10 and 20 K mm(-1). After directional solidification, the composition of each specimen varied dramatically, from 32'%Al in the region that had remained solid to 18%Al (32 mum s(-1) specimen) and 13%Al (580 mum s(-1) specimen) at the plane that had been quenched from the eutectic temperature. As the aluminium content decreased, the microstructure contained an increasing volume fraction of primary magnesium dendrites and the eutectic morphology gradually changed from lamellar to partially divorced. The reduction in aluminium content was caused by the growth of an Al-Fe phase ahead of the Mg-Al growth front. Most of the growth of the Al-Fe phase occurred during the remelting period before directional solidification. The thickness of the Al-Fe phase increased with increased temperature and time of contact with the molten Mg-Al alloy. (C) 2003 Maney Publishing.

Quantitative assessment of through-thickness crack size based on Lamb wave scattering in aluminium plates

The interaction of Lamb wave modes at varying frequencies with a through-thickness crack of different lengths in aluminium plates was analysed in terms of finite element method and experimental study. For oblique-wave incidence, both numerical and experimental results showed that the wave scattering from a crack leads to complicated transmission, reflection and diffraction accompanied by possible wave-mode conversion. A dual-PZT actuation scheme was therefore applied to generate the fundamental symmetrical mode (S0) with enhanced energy to facilitate the identification of crack-scattered wave components. The relationship between crack length and the reflection/transmission coefficient obtained with the aid of the Hilbert transform was established, through which the crack length was quantitatively evaluated. The effects of wavelength of Lamb waves and wave diffraction on the properties of the reflection and transmission coefficients were analysed.

Hybrid special finite element method for bi-material crack

In the paper, two novel 2-D hybrid special finite elements each containing an interfacial edge crack, which lies along or vertical to the interface between two materials, are developed. These proposed elements can assure the high precision especially in the vicinity of crack tip and provide a better description of its singularity with only one hybrid element surrounding one interfacial crack, thus, the numerical modeling of fracture analysis on bi-material crack can be greatly simplified. Numerical examples are provided to demonstrate the validity and versatility of the proposed method.

Tracking multiple mobile agents with single frequency continuous wave radar

In this paper, a novel concept to determine the velocity and the location information of multiple mobile agents using Doppler radar has been introduced. Also, an expression for the minimum number of inline sensors needed to guarantee this estimation for n number of mobile agents has been obtained. Current methods use the time derivative of the displacement of adjacent position measurements to find the velocities of agents. This method is error prone, particularly, if the agents are accelerating. In our approach we incorporate direction-of-arrival (DOA) radar which tracks the location and the velocity of each and every agent in each measurement step.