Hole-interface optical phonon relaxation rates with valence band-mixing effects

We theoretically investigate the hole-interface optical phonon scattering rates for a InGaAs-AlGaAs quantum well structure, taking into account the valence-band mixing. The dispersion relation and the electrostatic potentials for interface optical phonon modes are obtained based on the macroscopic dielectric continuum model. For the hole dispersion relation, the Luttinger-Kohn Hamiltonian is used. The hole-interface optical phonon interaction is evaluated by the Fermi's golden rule taking into account the Bloch overlap factor.Our results show that the hole-interface phonon scattering rates within the parabolic band approximation are different from those including valence band mixing effects. Especially, in the low energy region, the hole-interface phonon scattering rates within the parabolic band approximation are overestimated very significantly.     

Optical phonon modes in graded III-V nitride quantum wells

The dispersion relation for optical phonon modes in graded wurtzite AlN/GaN and AlN/InN quantum wells is calculated taking into account the existence of interfacial transition regions. We make use of a model based on the macroscopic theory developed by Loudon, known as the continuum dielectric model. The optical phonon modes are modelled considering only the electrostatic boundary conditions (neglecting retardation effects), in the absence of charge transfer between ions. We show that the graded interfaces strongly shift the frequencies of the phonon modes of the otherwise abrupt nitrides quantum wells.     

Rheology of polymer suspensions: I. Local flow effects

A systematic study is made of the average local velocity field acting at a selected particle in a fluid suspension. The flow disturbance due to a single particle is analyzed in terms of force multipoles. The theory is developed in close analogy to that for the corresponding problem of the local electric field at a molecule in a polarizable medium. Closed expressions are derived in continuum approximation for the average local velocity, vorticity and strain in terms of the macroscopic average velocity field and force multipole densities. The effect of correlations is discussed briefly.     

Equilibrium and nonequilibrium thermomechanics for an effective pair potential used in smooth particle applied mechanics

The smooth-particle weighting functions used in numerical solutions of the thermomechanical continuum equations can be interpreted as weak pair potentials from the standpoint of statistical physics. We examine both equilibrium and nonequilibrium thermomechanical properties of many-body systems using a typical smooth particle potential, Lucy's, and discuss the implications for macroscopic continuum simulations.     

Decomposition of the total momentum in a linear dielectric into field and matter components

The long-standing resolution of the Abraham–Minkowski electromagnetic momentum controversy is predicated on a decomposition of the total momentum of a closed continuum electrodynamic system into separate field and matter components. Using a microscopic model of a simple linear dielectric, we derive Lagrangian equations of motion for the electric dipoles and show that the dielectric can be treated as a collection of stationary simple harmonic oscillators that are driven by the electric field and produce a polarization field in response. The macroscopic energy and momentum are defined in terms of the electric, magnetic, and polarization fields that travel through the dielectric together as a pulse of electromagnetic radiation. We conclude that both the macroscopic total energy and the macroscopic total momentum are entirely electromagnetic in nature for a simple linear dielectric in the absence of significant reflections.     

On variational symmetry of defect potentials and multiscale configurational force

In this work, we study invariant properties of defect potentials that are capable of describing defect motions in a continuum. By formulating two canonical defect theories, a generalized Nye theory and the Kröner–de Wit theory, we have found three defect potentials that are variational, i.e. their associated Euler–Lagrange equations are differential compatibility conditions of the continuum and defects. Consequently, symmetry properties of these variational functionals render several classes of new conservation laws and invariant integrals that are related with continuum compatibility conditions, which are independent of the constitutive relations of the continuum. The contour integral of the corresponding conserved quantity is path-independent, if the domain encompassed by such an integral is specifically defect-free. The invariant integral is applied to study macroscopically brittle fracture, and a multiscale Griffith criterion is proposed, which leads to a rigorous justification of the well-known Griffith–Irwin theory.     

Estimation of the Axial Dispersion Effect on Supercritical Fluid Extraction from Bidisperse Packed Beds

The general hydrodynamic equations of a mathematical model for supercritical fluid extraction are derived within the framework of the continuum mechanics approach. The shrinking core concept is used to describe the mass transfer on the solid-liquid interface. The complete system of macroscopic differential mass-balance equations is reduced to a one-dimensional approximation and accounts for the axial dispersion effect. Correlation formulas available in the literature are used to calculate the axial dispersion coefficient for the conditions of supercritical CO₂ filtration. The effect of axial dispersion on the characteristics of the macroscopic process is analyzed for the typical laboratory-scale extraction conditions in the framework of the suggested model. The numerical simulations demonstrate that the difference between the values of the current mass of accumulated extract calculated in terms of the complete approach, which accounts for the axial dispersion, and the one related to the simplified model (in which the axial dispersion is neglected), is less than 10%. The same comparison is made for the outlet concentrations of the target compounds; the difference reaches 200%.     

Surface description of gauge theories

The partition function of non-abelian gauge theory is expressed, in the continuum limit, as a sum over surfaces which are swept out by the propagation of electric flux rings. Each flux surface is described by a two-dimensional continuum gauge theory, confined to that particular surface. The gauge field can then be integrated out; however, for closed and intersecting surfaces interesting complications arise, which reveal an algebraic structure typical of strong-coupling lattice gauge theory.     

Role of the Radiation‐Reaction Electric Field in the Optical Response of Two‐Dimensional Crystals

A classical theory of a radiating two‐dimensional crystal is proposed and an expression for the radiation‐reaction electric field is derived. This field plays an essential role in connecting the microscopic electromagnetic fields acting on each dipole of the crystal to the macroscopic one, via the boundary conditions for the system. The expression of the radiative‐reaction electric field coincides with the macroscopic electric field radiating from the crystal and, summed to the incident electric field, generates the total macroscopic electric field.     

Generalising the mean spherical approximation as a multiscale,nonlinear boundary condition at the solute–solvent interface

ABSTRACT

In this paper, we extend the familiar continuum electrostatic model to incorporate finite-size effects in the solvation layer, by perturbing the usual macroscopic interface condition. The perturbation is based on the mean spherical approximation (MSA), to derive a multiscale solvation-layer interface condition (SLIC/MSA). We show that SLIC/MSA reproduces MSA predictions for Born ions in a variety of polar solvents, including water as well as other protic and aprotic solvents. Importantly, the SLIC/MSA model predicts not only solvation free energies accurately but also solvation entropies, which standard continuum electrostatic models fail to predict. The SLIC/MSA model depends only on the normal electric field at the dielectric boundary, similar to our recent development of a SLIC model for charge-sign hydration asymmetry, and the reformulation of the MSA as an effective boundary condition enables its straightforward application to complex molecules such as proteins, whereas traditionally it is primarily a bulk theory. This work also opens the possibility for other electrolyte models to be incorporated into fast implicit-solvent models of biomolecular electrostatics.     

Canonical Quantization of Electromagnetic Field in the Presence of Nonlinear Anisotropic Magnetodielectric Medium with Spatial-Temporal Dispersion

Modeling a nonlinear anisotropic magnetodielectric medium with spatial-temporal dispersion by two continuum collections of three dimensional harmonic oscillators, a fully canonical quantization of the electromagnetic field is demonstrated in the presence of such a medium. Some coupling tensors of various ranks are introduced that couple the magnetodielectric medium with the electromagnetic field. The polarization and magnetization fields of the medium are defined in terms of the coupling tensors and the oscillators modeling the medium. The electric and magnetic susceptibility tensors of the medium are obtained in terms of the coupling tensors. It is shown that the electric field satisfy an integral equation in frequency domain. The integral equation is solved by an iteration method and the electric field is found up to an arbitrary accuracy.     

Negative normal restitution coefficient found in simulation of nanocluster collisions

The oblique impacts of nanoclusters are studied theoretically and by means of molecular dynamics. In simulations we explore two models--Lennard-Jones clusters and particles with covalently bonded atoms. In contrast with the case of macroscopic bodies, the standard definition of the normal restitution coefficient yields for this coefficient negative values for oblique collisions of nanoclusters. We explain this effect and propose a proper definition of the restitution coefficient which is always positive. We develop a theory of an oblique impact based on a continuum model of particles. A surprisingly good agreement between the macroscopic theory and simulations leads to the conclusion that macroscopic concepts of elasticity, bulk viscosity, and surface tension remain valid for nanoparticles of a few hundred atoms.     

Spectral polarization features of the macroscopic manifestation of parity violation in gaseous media

A formalism based on macroscopic Maxwell equations is developed for the case of media with violations of the space symmetry and time reversal. It is demonstrated that the parity violation in a medium is equivalent to the manifestation of spatial dispersion and natural optical activity. The proposed formalism makes it possible to uniquely calculate the macroscopic parameters of equations in terms of the microscopic theory. The parameters of gyrotropy and dichroism of a gaseous medium are determined within a model describing an interaction of resonance radiation with transitions to states that have different parities and are mixed by a weak interaction of an electron with the nucleus of the atom. It is established that, in the range of the resonance with a magnetic dipole transition, the effect of parity violation is enhanced as a result of the considerable difference between the natural broadenings of the electric and magnetic dipole transitions. This enhancement is suppressed when the dominant Doppler broadening of the atomic transitions is taken into account. It is shown that, owing to the unitarity of the weak interaction, the effects of parity violation are alternating functions of the radiation frequency and are integrally absent in the entire spectrum.     

Penetration of electric fields induced by surface phonon modes into the layers of a semiconductor heterostructure

The penetration of electric fields induced by surface optical phonons into adjacent layers of semiconductor heterostructures is investigated. The mechanical displacement of ions, the corresponding electric fields, and the dispersion relations for surface phonon modes in single and double heterostructures are calculated within the macroscopic phenomenological model of optical lattice vibrations. To estimate the penetration depth of the surface electric fields, the intraband relaxation rate of the electron subsystem of a quantum dot embedded in a heterostructure, related to these fields, is calculated as a function of the distance from the interface between the media to the quantum dot.     

Electromechanical buckling analysis of boron nitride nanotube using molecular dynamic simulation

In this paper, the effect of electric field on axial buckling of boron nitride nanotubes is investigated. For this purpose, molecular dynamics simulation and continuum mechanics are used for the first time simultaneously. In molecular dynamics simulation, the potential between boron nitride atoms is considered as Tersoff and Timoshenko beam theory is used in continuum mechanics. In this paper, buckling of zigzag and armchair boron nitride nanotubes are investigated. Here, the effects of the electric field and the length of the boron nitride nanotube on the critical load are investigated and it is shown that the effect of the electric field is different with respect to the arrangement of atoms in the boron nitride nanotubes. In fact, the electric field creates axial and torsional loads on the zigzag and armchair nanotube, respectively. Axial buckling of the zigzag nanotube is dependent on the electric field, whereas in the armchair nanotubes, the electric field changes have no effect on the axial buckling. To better understand the impact of the electric field on axial buckling, these results are compared with the continuum mechanics.     

Quantum Theory of Surface Polaritons in Semi-Infinite Dielectric Systems

The interaction system of a semi-infinite diatomic dielectric and the electromagnetic field propagating parallelly to the surface is studied. The long-wave optical phonon modes of the semi-infinite dielectric are calculated including the electronic polarizability by a quantum-mechanical theory. Retardation effects are neglected. A quantum field theory method of surface polaritons is developed to calculate the operator describing the interaction between a photon and the phonon polarization fields of the semi-infinite crystal, with explicit inclusion of surface effects. The dispersion relations of the surface phonon-polaritons are derived and discussed. The results are in good agreement with those obtained by the conventional, macroscopic dielectric theory of surface polaritons and experimental ATR (attenuated total reflection) spectra. The dispersion cuwes of polariton leaking modes caused by the interaction between bulk TO mode with surface effect and photons are presented in a graphical form. The k_||-dependence of the electric field strength in each polariton branch is calculated and presented also in a graphical form. We also research the spatial dependence of the field strength in each polariton branch. It is found that these properties are influenced and modulated by the surface phonons because of the interaction between photons and the surface phonon modes of the semi-infinite dielectric system. Hence the divergent nature (diffraction effect) of light propagating along the fib& and waveguides is restrained. We present a method how to use the boundary conditions in the quantum theory, which will be discussed in detail.     

Phonon dispersion for the bcc metals Mo and Cr

In this paper the phonon dispersion for the bcc metals Mo and Cr is calculated based on the pair potentials obtained from cohesive energies and the Slater-Kirkwood- type three body interaction. In the calculation of the pair potentials the Möbius transform in the number theory is used and the cohesive energy is evaluated by the LMTO method. The results show a good agreement with inelastic neutron scattering data and indicate that the three-body interaction is necessary to account for the phonon dispersion.     

三元合金缺陷层对有限超晶格中局域界面光学声子模的影响

在宏观介电连续近似下，采用转移距阵方法，研究了三元合金缺陷层对有限超晶格中局域界面光学声子模的影响.在这种有限超晶格结构中，可以清楚地看到所有界面模的演化轨迹.结果表明：存在两类局域模，它们的宏观静电势波函数分别局域在缺陷层和表面层附近，且这些模随着超晶格组分层和缺陷层的相对厚度和介电常数的改变，其局域位置和特性发生显著变化.此外，发现虽然能隙中局域模的数目不守恒，但所有界面模的总数守恒.