Effect Of Boundary Conditions Research Articles

Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings.

Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all atomistic simulations. However, some challenges with the implementation of these models in plane-wave simulation packages still persists, especially when the goal is to simulate complex and heterogeneous environments. Among these challenges is the computational cost associated with large heterogeneous environments, which in plane-wave simulations has a direct effect on the basis-set size and, as a result, on the cost of the electronic structure calculation. Moreover, the use of periodic simulation cells is not well-suited for modeling systems embedded in semi-infinite media, which is often the case in continuum solvation models. To address these challenges, we present the implementation of a double-cell formalism, in which the simulation cell used for the continuum environment is uncoupled from the one used for the electronic-structure simulation of the quantum-mechanical system. This allows for a larger simulation cell to be used for the environment, without significantly increasing computational time. In this work, we show how the double-cell formalism can be used as an effective periodic boundary conditions correction scheme for nonperiodic and partially periodic systems. The accuracy of the double-cell formalism is tested using representative examples with different dimensionalities, both in vacuum and in a homogeneous continuum dielectric environment. Fast convergence and good speedups are observed for all the simulation setups, provided the quantum-mechanical simulation cell is chosen to completely fit the electronic density of the system.

Effective data sampling strategies and boundary condition constraints of physics-informed neural networks for identifying material properties in solid mechanics

Material identification is critical for understanding the relationship between mechanical properties and the associated mechanical functions. However, material identification is a challenging task, especially when the characteristic of the material is highly nonlinear in nature, as is common in biological tissue. In this work, we identify unknown material properties in continuum solid mechanics via physics-informed neural networks (PINNs). To improve the accuracy and efficiency of PINNs, we develop efficient strategies to nonuniformly sample observational data. We also investigate different approaches to enforce Dirichlet-type boundary conditions (BCs) as soft or hard constraints. Finally, we apply the proposed methods to a diverse set of time-dependent and time-independent solid mechanic examples that span linear elastic and hyperelastic material space. The estimated material parameters achieve relative errors of less than 1%. As such, this work is relevant to diverse applications, including optimizing structural integrity and developing novel materials.

Scattering by a Perforated Sandwich Panel: Method of Riemann Surfaces

Summary The model problem of scattering of a sound wave by an infinite plane structure formed by a semi-infinite acoustically hard screen and a semi-infinite sandwich panel perforated from one side and covered by a membrane from the other is exactly solved. The model is governed by two Helmholtz equations for the velocity potentials in the upper and lower half-planes coupled by the Leppington effective boundary condition and the equation of vibration of a membrane in a fluid. Two methods of solution are proposed and discussed. Both methods reduce the problem to an order-2 vector Riemann–Hilbert problem. The matrix coefficients have different entries, have the Chebotarev–Khrapkov structure and share the same order-4 characteristic polynomial. Exact Wiener–Hopf matrix factorization requires solving a scalar Riemann–Hilbert on an elliptic surface and the associated genus-1 Jacobi inversion problem solved in terms of the associated Riemann θ-function. Numerical results for the absolute value of the total velocity potentials are reported and discussed.

Theoretical modelling of non-equilibrium reaction–diffusion of rarefied gas on a wall with microscale roughness

Heat and mass transports through a rough surface are among the most fundamental and important phenomena in either natural or engineering problems. In this paper, theoretical modelling and direct simulation Monte Carlo method are employed to study the heterogeneous reaction–diffusion features induced by microscale roughness which is comparable to the molecular mean free path of the ambient gas. A quasi-one-dimensional homogeneous model is proposed, and it consists of an external diffusion region outside the roughness elements and an internal reaction–diffusion region which could be equivalent to a smooth surface with an effective chemical property. The external macroscopic diffusion can be characterized by a non-equilibrium criterion – the Damköhler number. The internal diffusion in micro-cavities must be analysed by considering the rarefied gas effects on the diffusivity, and another non-equilibrium criterion, the Thiele number, is introduced to evaluate the effective boundary condition imposed on the external region. Analytical formulae based on these criteria are derived to predict the equivalent surface reaction–diffusion performance, and the predictions compare well with the numerical results of different types of surface reaction, even on the three-dimensional roughness. This reveals that the roughness could either enhance or weaken the apparent reaction rate depending on the non-equilibrium degree. This study could enrich our understanding of the gas–surface interactions on a rough wall, such as the oxidation, catalysis and energy accommodation, and also preliminarily provides a practical method for evaluation of the aerothermochemical performance of coating materials of hypersonic vehicles.

Surface properties of ferromagnetic films and spin wave modes

Ferromagnetic films are a fundamental platform in Magnonics, the area that studies spin wave propagation and its possible applications. These films have been studied for a long time experimentally and theoretically, either individually or as parts of multifilms structures. The present study delves into an issue of interest that remains to be studied in detail, which is the relation between the surface properties of these films and the spin wave propagation in them. The main idea of this work is that the frequencies of spin waves may be determined experimentally with precision and through their relation with surface properties one may theoretically validate and derive the main parameters of models that describe the behavior of the surfaces. Several parameters may be changed in the process of testing the relation between surface properties and spin waves, like an applied magnetic field orientation and strength, the angle of in-plane spin wave propagation, etc. This study uses a continuum micromagnetic model for the description of the magnetization dynamics, in this case, the surface properties enter through effective boundary conditions. Three models of surface properties are studied: uniaxial surface anisotropy, the latter combined with bulk uniaxial anisotropy, and surfaces with Dzyaloshinskii-Moriya interactions (DMI). In general, the boundary conditions affect the equilibrium magnetization in boundary layer regions close to the surfaces: an asymptotic analysis predicts their penetration lengths for reasonable surface anisotropies. For very thin films, this is quite relevant since the boundary layers are of the order of the film thickness, we propose this as a practical way to define what may be considered a very thin film. Effective physical parameters of thin films and very thin films clearly depend on the surface properties. The main effects of the surfaces on spin waves occur for angles of inclination of the applied magnetic field close to perpendicular to the plane, and they may be of significant magnitude. Several different numerical methods were used to solve for the spin waves, in the context of an orthogonality equation method.

Boundary superconductivity in the BCS Model

We consider the linear BCS equation, determining the BCS critical temperature, in the presence of a boundary, where Dirichlet boundary conditions are imposed. In the one-dimensional case with point interactions, we prove that the critical temperature is strictly larger than the bulk value, at least at weak coupling. In particular, the Cooper-pair wave function localizes near the boundary, an effect that cannot be modeled by effective Neumann boundary conditions on the order parameter as often imposed in Ginzburg–Landau theory. We also show that the relative shift in critical temperature vanishes if the coupling constant either goes to zero or to infinity.

Topological-insulator nanocylinders

Nanostructures, such a quantum dots or nanoparticles, made of three-dimensional topological insulators (3DTIs) have been recently attracting increasing interest, especially for their optical properties. In this paper we calculate the energy spectrum, the surface states and the dipole matrix elements for optical transitions with in-plane polarization of 3DTI nanocylinders of finite height LL and radius RR. We first derive an effective 2D Hamiltonian by exploiting the cylindrical symmetry of the problem. We develop two approaches: the first one is an exact numerical tight-binding model obtained by discretising the Hamiltonian. The second one, which allows us to obtain analytical results, is an approximated model based on a large-RR expansion and on an effective boundary condition to account for the finite height of the nanocylinder. We find that the agreement between the two models, as far as eigenenergies and eigenfunctions are concerned, is excellent for the lowest absolute value of the longitudinal component of the angular momentum. Finally, we derive analytical expressions for the dipole matrix elements by first considering the lateral surface alone and the bases alone, and then for the whole nanocylinder. In particular, we focus on the two limiting cases of tall and squat nanocylinders. The latter case is compared with the numerical results finding a good agreement.

Asymptotic Propagation Speeds of the Fisher-KPP Equation with an Effective Boundary Condition on a Road

Asymptotic Propagation Speeds of the Fisher-KPP Equation with an Effective Boundary Condition on a Road

Effective Boundary Conditions and Stochastic Crack Distribution for Modelling Guided Waves Scattering by a Partially Closed Interfacial Delamination in a Laminate

Cohesive and adhesive bindings degrade during operation and maintenance even if contacting materials in a manufactured laminated structure are perfectly matched at the interfaces. Two modelling approaches for describing partially closed delaminations or imperfect contact zones, which often occurs at the interfaces, are examined and considered. To confirm the adequateness of the applicability of the effective spring boundary conditions for guided wave scattering by a finite length delamination, guided wave propagation through a damaged zone with a distribution of micro-cracks is compared with an equivalent cohesive zone model, where the spring stiffnesses for the effective boundary conditions are calculated using the properties of the considered crack distribution. Two kinds of local interfacial decohesion zones with an imperfect contact at the interfaces are considered: uniform partially closed delaminations and bridged cracks. The possibility of the employment of the effective spring boundary conditions to substitute a distribution of micro-cracks is analysed and discussed. Two algorithms of generation of a distribution of open micro-cracks providing characteristics equivalent to the effective boundary conditions are presented and examined. The influence of the characteristics of a delamination on wave characteristics (eigenfrequencies, eigenforms, transmission coefficient) is investigated for several kinds of partially closed delaminations.

Nanoscale flow-induced nonlinear vibration of multilayer graphene based-resonators: Slip and transition flow regimes

This paper presents a nanoscale fluid-structure interaction (FSI) model for flow-induced nonlinear vibration of multilayer graphene based-resonators in the slip and transition regimes. Based on the multibeam interlayer shear model with von Kármán geometric nonlinearity and nonlocal modified couple stress theory, the size-dependent equations of motion are obtained for beam resonators laminated of NG-graphene layer and (NG−1) interlayer crosslinks. The small-scale effect on effective viscosity and slip boundary conditions of nanoscale flow is formulated by introducing the average velocity correction factor. For unbounded and bounded (by a rigid wall) nanoflows, the closed-form expressions of velocity correction factor in terms of Knudsen number, as a dimensionless discriminant parameter, are developed to correct the pressure distribution predicted by the potential theory. The present FSI model considers the size effects through the length scale parameter for microstructure local rotation, the nonlocal parameter for long-range interatomic interactions, and Knudsen number for slip condition of nanoscale flow. The Galerkin's method in conjunction with the multiple-scale perturbation technique is used to obtain closed-form solutions of frequency ratio and time-history response. The natural frequencies of cantilever multilayer graphene nanostrips are validated with the ones existing in the literature. Parametric studies are carried out to investigate the influences of small-scale, number of layers, interlayer shear modulus, and fluid characteristics on the linear and nonlinear natural frequencies. Findings show that the critical upstream speed for dynamic instability of the coupled system can change considerably by taking into account the size effects of nanoflow and nanostructures. Therefore, the classical FSI model is inadequate for analyzing nanoscale flow-induced vibration of nanoresonators. Also, it is seen that the effect of geometric nonlinearity becomes very significant for multilayer graphene beams with small interlayer shear modulus.

Rigorous derivation of the Darcy boundary condition on the porous wall

An effective boundary condition on a porous wall is derived, starting from basic principles of mechanics. Stokes system, governing the viscous flow through a reservoir with an array of small pores on the boundary, was studied, and the corresponding macroscopic model via rigorous asymptotic analysis is found. Under the assumption of periodicity of the pores, the effective boundary condition of the Darcy type is derived, using homogenization and boundary layer techniques. Further asymptotic analysis with respect to the porosity yields a recursive sequence of boundary value problems showing that the large pressure jump occurs on the boundary.

Callan-Rubakov effect and higher charge monopoles

In this paper we study the interaction between magnetic monopoles and massless fermions. In the low energy limit, the monopole’s magnetic field polarizes the fermions into purely in-going and out-going modes. Consistency requires that the UV fermion-monopole interaction leads to non-trivial IR boundary conditions that relate the in-going to out-going modes. These non-trivial boundary conditions lead to what is known as the Callan-Rubakov effect. Here we derive the effective boundary condition by explicitly integrating out the UV degrees of freedom for the general class of spherically symmetric SU(N) monopoles coupled to massless fermions of arbitrary representation. We then show that the boundary conditions preserve symmetries without ABJ-type anomalies. As an application we explicitly derive the boundary conditions for the stable, spherically symmetric monopoles associated to the SU(5) Georgi-Glashow model and comment on the relation to baryon number violation.

Theory of Edge Effects and Conductance for Applications in Graphene-Based Nanoantennas

In this paper, we present a theory of edge effects in graphene for its applications to nanoantennas in the THz, infrared, and visible frequency ranges. The novelty of the presented model is reflected in its self-consistency, which is reached due to the formulation in terms of dynamical conductance instead of ordinary surface conductivity. The physical model of edge effects is based on using the concept of the Dirac fermion and the Kubo approach. In contrast with earlier well-known and widely used models, the surface conductance becomes non-homogeneous and non-local. The numerical simulations of the spatial behavior of the surface conductance were performed in a wide range of values, known from the literature, for the graphene ribbon widths and electrochemical potential. It is shown that if the length exceeds 800 nm, our model agrees with the classical Drude conductivity model with a relatively high degree of accuracy. For rather short lengths, the conductance exhibits a new type of spatial oscillations, which are not present in the ordinary conductivity model. These oscillations modify the form of effective boundary conditions and integral equations for electromagnetic field at the surface of graphene-based antenna. The developed theory opens a new way for realizing electrically controlled nanoantennas by changing the electrochemical potential via gate voltage. The obtained results may be applicable for the design of different carbon-based nanodevices in modern quantum technologies.

Nonlocal antiplane shear interfacial waves

In this paper, non-local shear interfacial waves between two non-local elastic half-spaces in perfect contact along a common boundary are investigated. For the sake of simplicity, an anti-plane problem formulated through the framework of Eringen’s theory is considered. The non-locality is taken only in the transverse coordinate making the analysis of the problem easier than that of non-local problems of 2D. Effective boundary conditions are obtained, with the help of a small internal characteristic length scale, along the interface utilizing an asymptotic approach enabling one to write the non-local stresses through their local counterparts. Antiplane non-local shear interfacial waves are analysed by the derived formulation. Numerical results are presented for certain characteristic values of the problem parameters.

Theory and modeling of nonperturbative effects in thermoviscous acoustofluidics.

A theoretical model of thermal boundary layers and acoustic heating in microscale acoustofluidic devices is presented. Based on it, an iterative numerical model is developed that enables numerical simulation of nonlinear thermoviscous effects due to acoustic heating and thermal advection. Effective boundary conditions are derived and used to enable simulations in three dimensions. The theory shows how friction in the viscous boundary layers causes local heating of the acoustofluidic device. The resulting temperature field spawns thermoacoustic bulk streaming that dominates the traditional boundary-driven Rayleigh streaming at relatively high acoustic energy densities. The model enables simulations of microscale acoustofluidics with high acoustic energy densities and streaming velocities in a range beyond the reach of perturbation theory, and is relevant for design and fabrication of high-throughput acoustofluidic devices.

Natural-convection heat transfer from regularly ribbed vertical surfaces: Homogenization-based simulations towards a correlation for the Nusselt number

Free-convection heat transfer from vertical surfaces is widely encountered in engineering applications, yet the role played by surface alterations in the heat transfer process and their practical effectiveness are still points of confusion. In this work, buoyancy-driven flows over periodically ribbed vertical plates of different surface micro-textures are investigated, mainly based on an asymptotic homogenization model through which the expensive resolution of the velocity and thermal fields within the inter-rib regions is bypassed, by imposing equivalent effective boundary conditions at a virtual plane surface. Efficiency of the homogenized simulations in detecting macroscopic behavior of the Nusselt number is first assessed, compared with full feature-resolving simulations in which the effects of complex flow patterns, near and within wall corrugations, on the local Nusselt number are captured. Second, the validated model is used to construct a database of numerical results describing deviations of the average Nusselt number over different ribbed surfaces, relative to a corresponding smooth surface. Under the conditions investigated, it is found that surface roughening generally deteriorates heat transfer from vertical surfaces, with slight enhancement for geometries characterized by low thermal slip, for example, rectangular ribs of narrow inter-rib spaces. Finally, a multiple-regression analysis is conducted to formulate a correlation describing effects of the thermal-slip coefficient, the number of ribs, and the Grashof number on the surface-averaged Nusselt number; accuracy of the proposed correlation is attested via further validation. This paper aims to call attention of the heat transfer society to the ability of the homogenization approach to considerably alleviate the computational requirements for relevant simulations and, thus, to significantly accelerate parametric optimization studies.

Asymptotic Formulation for the Rayleigh Wave on a Nonlocally Elastic Half-Space

This paper deals with the Rayleigh wave, propagating on a nonlocally elastic, linearly isotropic half-space, excited by a prescribed surface loading. The consideration develops the methodology of hyperbolic–elliptic models for Rayleigh and Rayleigh-type waves, and relies on the effective boundary conditions formulated recently, accounting for the crucial contributions of the nonlocal boundary layer. A slow-time perturbation scheme is established, leading to the reduced model for the Rayleigh wave field, comprised of a singularly perturbed hyperbolic equation for the longitudinal wave potential on the surface, acting as a boundary condition for the elliptic equation governing the decay over the interior. An equivalent alternative formulation involving a pseudo-differential operator acting on the loading terms, with parametric dependence on the depth coordinate, is also presented.

Continuum theory of a nematic liquid crystal with a nonideal physical surface and the surfacelike elasticity

ABSTRACT The nematic surface violates the translational symmetry of unrestricted medium and induces novel elastic effects. An ideal surface, where the nematic order parameter and density vanish abruptly, induces the surface elastic term that cancels out the Nehring-Saupe divergence term. A more realistic, nonideal surface is represented by a thin layer where the order parameter and density smoothly vary from their bulk values to zero. This surface is shown to induce additional contributions to the effective surface elastic and terms. These terms are no longer total divergences which is employed to incorporate them in the elastic theory. It is shown how the higher order elasticity and the finite surface layer provide the lower free energy bound both for nonzero term and for term violating Ericksen’s stability condition for the uniform director ground state. The effective boundary condition and procedure of the free energy minimisation for arbitrary and are derived. It is shown how Ericksen’s condition is modified by the presence of the term, anchoring, and spatial boundedness. An example of the surfacelike-elasticity-induced spontaneous modulations of the uniform director ground state is presented.

Effective Boundary Conditions Arising from the Heat Equation with Three-dimensional Interior Inclusion

We study the initial boundary value problem for a heat equation in a domain containing a thin layer. The thermal conductivity of the layer is drastically different from that of the bulk of the domain; moreover, the layer is anisotropic and 'optimally aligned' in the sense that the normal direction in the layer is always an eigenvector of the thermal tensor. To reveal the effects of the layer, we regard it as a thickless surface on which 'effective boundary conditions' (EBCs) are satisfied by the limit of solutions of the initial boundary value problem as the thickness of the layer shrinks to zero. These EBCs are rich in variety and type, including some nonstandard ones such as the Dirichlet-to-Neumann mapping and the fractional Laplacian.

Interfacial Layer Breaker: A Violation of Stokes’ Law in High-Speed Atomic Force Microscope Flows

Structured water near surfaces is important in nonclassical crystallization, biomineralization, and restructuring of cellular membranes. In addition to equilibrium structures, studied by atomic force microscopy (AFM), high-speed AFM (H-S AFM) can now detect piconewton forces in microseconds. With increasing speeds and decreasing tip diameters, there is a danger that continuum water models will not hold, and molecular dynamic (MD) simulations would be needed for accurate predictions. MD simulations, however, can only evolve over tens of nanoseconds due to memory and computational efficiency/speed limitations, so new methods are needed to bridge the gap. Here, we report a hybrid, multiscale simulation method, which can bridge the size and time scale gaps to existing experiments. Structured water is studied between a moving silica AFM colloidal tip and a cleaved mica surface. The computational domain includes 1,472,766 atoms. To mimic the effect of long-range hydrodynamic forces occurring in water, when moving the AFM tip at speeds from 5 × 10-7 to 30 m/s, a hybrid multiscale method with local atomistic resolution is used, which serves as an effective open-domain boundary condition. The multiscale simulation is thus equivalent to using a macroscopically large computational domain with equilibrium boundary conditions. Quantification of the drag force shows the breaking of continuum behavior. Nonmonotonic dependence on both the tip speed and distance from the surface implies breaking of the hydration layer around the moving tip at time scales smaller than water cluster formation and strong water compressibility effects at the highest speeds.