Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids

Non-equilibrium molecular dynamics (MD) simulations require imposition of non-periodic boundary conditions (NPBCs) that seamlessly account for the effect of the truncated bulk region on the simulated MD region. Standard implementation of specular boundary conditions in such simulations results in spurious density and force fluctuations near the domain boundary and is therefore inappropriate for coupled atomistic-continuum calculations. In this work, we present a novel NPBC model that relies on boundary atoms attached to a simple cubic lattice with soft springs to account for interactions from particles which would have been present in an untruncated full domain treatment. We show that the proposed model suppresses the unphysical fluctuations in the density to less than 1% of the mean while simultaneously eliminating spurious oscillations in both mean and boundary forces. The model allows for an effective coupling of atomistic and continuum solvers as demonstrated through multiscale simulation of boundary driven singular flow in a cavity. The geometric flexibility of the model enables straightforward extension to nonplanar complex domains without any adverse effects on dynamic properties such as the diffusion coefficient. (c) 2015 AIP Publishing LLC.

Analytical test functions for free vibration analysis of rotating non-homogeneous Timoshenko beams

In this paper, the governing equations for free vibration of a non-homogeneous rotating Timoshenko beam, having uniform cross-section, is studied using an inverse problem approach, for both cantilever and pinned-free boundary conditions. The bending displacement and the rotation due to bending are assumed to be simple polynomials which satisfy all four boundary conditions. It is found that for certain polynomial variations of the material mass density, elastic modulus and shear modulus, along the length of the beam, the assumed polynomials serve as simple closed form solutions to the coupled second order governing differential equations with variable coefficients. It is found that there are an infinite number of analytical polynomial functions possible for material mass density, shear modulus and elastic modulus distributions, which share the same frequency and mode shape for a particular mode. The derived results are intended to serve as benchmark solutions for testing approximate or numerical methods used for the vibration analysis of rotating non-homogeneous Timoshenko beams.

Non-Newtonian boundary layers on a moving cylinder

The analysis of steady laminar forced convection boundary layer of power-law non-Newtonian fluids on a continuously moving cylinder with the surface maintained at a uniform temperature or uniform heat flux is presented. Of interest were the effects of power-law viscosity index, transverse curvature, generalized Prandtl number and streamwise coordinate on the local Nusselt number as well as on the velocity and temperature profiles. The two thermal boundary conditions yield quite similar results. Comparison of the calculated results with available series expansion solutions for a Newtonian fluid shows a very good performance of the present numerical procedure.

The effect of closed boundary conditions on a stationary dynamo

One of two boundary conditions generally assumed in solutions of the dynamo equation is related to the disappearance of the azimuthal field at the boundary. Parker (1984) points out that for the realization of this condition the field must escape freely through the surface. Escape requires that the field be detached from the gas in which it is embedded. In the case of the sun, this can be accomplished only through reconnection in the tenuous gas above the visible surface. Parker concludes that the observed magnetic activity on the solar surface permits at most three percent of the emerging flux to escape. He arrives at the conclusion that, instead of B(phi) = 0, the partial derivative of B(phi) to r is equal to zero. The present investigation is concerned with the effect of changing the boundary condition according to Parker's conclusion. Implications for the solar convection zone are discussed.

A Direct Approach to the Problem of Diffraction by a Half-Plane under Mixed Boundary Conditions

A general direct technique of solving a mixed boundary value problem in the theory of diffraction by a semi-infinite plane is presented. Taking account of the correct edge-conditions, the unique solution of the problem is derived, by means of Jones' method in the theory of Wiener-Hopf technique, in the case of incident plane wave. The solution of the half-plane problem is found out in exact form. (The far-field is derived by the method of steepest descent.) It is observed that it is not the Wiener-Hopf technique which really needs any modification but a new technique is certainly required to handle the peculiar type of coupled integral equations which the Wiener-Hopf technique leads to. Eine allgemeine direkte Technik zur Lösung eines gemischten Randwertproblems in der Theorie der Beugung an einer halbunendlichen Ebene wird vorgestellt. Unter Berücksichtigung der korrekten Eckbedingungen wird mit der Methode von Jones aus der Theorie der Wiener-Hopf-Technik die eindeutige Lösung für den Fall der einfallenden ebenen Welle hergeleitet. Die Lösung des Halbebenenproblems wird in exakter Form angegeben. (Das Fernfeld wurde mit der Methode des steilsten Abstiegs bestimmt.) Es wurde bemerkt, daß es nicht die Wiener-Hopf-Technik ist, die wirklich irgend welcher Modifikationen bedurfte. Gewiß aber wird eine neue Technik zur Behandlung des besonderen Typs gekoppelter Integralgleichungen benötigt, auf die die Wiener-Hopf-Technik führt.

Diffraction of a cylindrical pulse by a half plane under mixed boundary conditions

The general time dependent source problem has been solved by the method of transforms (Laplace, Lebedev–Kontorovich in succession) and the solution is obtained in the form of an infinite series involving Legendre functions. The solutions in the case of harmonic time dependence and the incident plane wave have been derived from the above solution and are presented in the form of an infinite series. In the case of an incident plane wave, the series has been summed and the final solution involves an improper integral which behaves like a complementary error function for large values of the argument. Finally, the far field evaluation has been shown. The results are compared with those of Sommerfeld's half-plane diffraction problem with unmixed boundary conditions.

Interaction analysis of strip footing resting on a non-homogeneous elastic medium

In this paper, a plane stress solution for the interaction analysis of strip footing resting on (i) a non-homogeneous elastic half-plane and (ii) a non-homogeneous elastic layer resting on a rigid stratum has been presented. The analysis has been done using a combined analytical and FEM method in which the discretization of the half-plane is not required and thereby minimizes the computational efforts considerably. The contact pressure distribution and the settlement profile for the selected cases of varying modulus half-plane, which has more relevance to foundation engineering, have been given. Experimental verification through a photoelastic method of stress analysis has been carried out for the case of footing on Gibson elastic half-plane, and the contact pressure distribution thus obtained has been compared with the theoretical results. Copyright (C) 1996 Elsevier Science Ltd

Boundary conditions at a rigid wall for rough granular gases

We derive boundary conditions at a rigid wall for a granular material comprising rough, inelastic particles. Our analysis is confined to the rapid flow, or granular gas, regime in which grains interact by impulsive collisions. We use the Chapman-Enskog expansion in the kinetic theory of dense gases, extended for inelastic and rough particles, to determine the relevant fluxes to the wall. As in previous studies, we assume that the particles are spheres, and that the wall is corrugated by hemispheres rigidly attached to it. Collisions between the particles and the wall hemispheres are characterized by coefficients of restitution and roughness. We derive boundary conditions for the two limiting cases of nearly smooth and nearly perfectly rough spheres, as a hydrodynamic description of granular gases comprising rough spheres is appropriate only in these limits. The results are illustrated by applying the equations of motion and boundary conditions to the problem of plane Couette flow.

On the solution of the problem of scattering of surface water waves by a sharp discontinuity in the surface boundary conditions

Closed-form analytical expressions are derived for the reflection and transmission coefficients for the problem of scattering of surface water waves by a sharp discontinuity in the surface-boundary-conditions, for the case of deep water. The method involves the use of the Havelock-type expansion of the velocity potential along with an analysis to solve a Carleman-type singular integral equation over a semi-infinite range. This method of solution is an alternative to the Wiener-Hopf technique used previously.

Two-Parameter Uniformly Elliptic Sturm–Liouville Problems With Eigenparameter-Dependent Boundary Conditions

We consider the two-parameter Sturm–Liouville system $$ -y_1''+q_1y_1=(\lambda r_{11}+\mu r_{12})y_1\quad\text{on }[0,1], $$ with the boundary conditions $$ \frac{y_1'(0)}{y_1(0)}=\cot\alpha_1\quad\text{and}\quad\frac{y_1'(1)}{y_1(1)}=\frac{a_1\lambda+b_1}{c_1\lambda+d_1}, $$ and $$ -y_2''+q_2y_2=(\lambda r_{21}+\mu r_{22})y_2\quad\text{on }[0,1], $$ with the boundary conditions $$ \frac{y_2'(0)}{y_2(0)} =\cot\alpha_2\quad\text{and}\quad\frac{y_2'(1)}{y_2(1)}=\frac{a_2\mu+b_2}{c_2\mu+d_2}, $$ subject to the uniform-left-definite and uniform-ellipticity conditions; where $q_{i}$ and $r_{ij}$ are continuous real valued functions on $[0,1]$, the angle $\alpha_{i}$ is in $[0,\pi)$ and $a_{i}$, $b_{i}$, $c_{i}$, $d_{i}$ are real numbers with $\delta_{i}=a_{i}d_{i}-b_{i}c_{i}>0$ and $c_{i}\neq0$ for $i,j=1,2$. Results are given on asymptotics, oscillation of eigenfunctions and location of eigenvalues.

Right-Definite Multiparameter Sturm–Liouville Problems With Eigenparameter-Dependent Boundary Conditions

We study a system of ordinary differential equations linked by parameters and subject to boundary conditions depending on parameters. We assume certain definiteness conditions on the coefficient functions and on the boundary conditions that yield, in the corresponding abstract setting, a right-definite case. We give results on location of the eigenvalues and oscillation of the eigenfunctions.