QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

Corner effect and asymmetry in transonic channel flows

An experimental and numerical investigation into transonic shock/boundary-layer interactions in rectangular ducts has been performed. Experiments have shown that flow development in the corners of transonic shock/boundary-layer interactions in confined channels can have a significant impact on the entire flowfield. As shock strength is increased from M∞ = 1:3 to 1.5, the flowfield becomes very slightly asymmetrical. The interaction of corner flows with one another is thought to be a potential cause of this asymmetry. Thus, factors that govern the size of corner interactions (such as interaction strength) and their proximity to one another (such as tunnel aspect ratio) can affect flow symmetry. The results of the computational study show reasonable agreement with experiments, although simulations with particular turbulence models predict highly asymmetrical solutions for flows that were predominantly symmetrical in experiments. These discrepancies are attributed to the tendency of numerical schemes to overprediction corner-interaction size, and this also accounts for why computational fluid dynamics predicts the onset of asymmetry at lower shock strengths than in experiments. The findings of this study highlight the importance of making informed decisions about imposing artificial constraints on symmetry and boundary conditions for internal transonic flows. Future effort into modeling corner flows accurately is required. Copyright © 2011 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.

Eccentricity effects on acoustic radiation from a spherical source suspended within a thermoviscous fluid sphere.

Acoustic radiation from a spherical source undergoing angularly periodic axisymmetric harmonic surface vibrations while eccentrically suspended within a thermoviscous fluid sphere, which is immersed in a viscous thermally conducting unbounded fluid medium, is analyzed in an exact fashion. The formulation uses the appropriate wave-harmonic field expansions along with the translational addition theorem for spherical wave functions and the relevant boundary conditions to develop a closed-form solution in form of infinite series. The analytical results are illustrated with a numerical example in which the vibrating source is eccentrically positioned within a chemical fluid sphere submerged in water. The modal acoustic radiation impedance load on the source and the radiated far-field pressure are evaluated and discussed for representative values of the parameters characterizing the system. The proposed model can lead to a better understanding of dynamic response of an underwater acoustic lens. It is equally applicable in miniature transducer analysis and design with applications in medical ultrasonics.

Frictional flow of damp granular material in a conical centrifuge

An analysis is given of velocity and pressure-dependent sliding flow of a thin layer of damp granular material in a spinning cone. Integral momentum equations for steady state, axisymmetric flow are derived using a boundary layer approximation. These reduce to two coupled first-order differential equations for the radial and circumferential sliding velocities. The influence of viscosity and friction coefficients and inlet boundary conditions is explored by presentation of a range of numerical results. In the absence of any interfacial shear traction the flow would, with increasing radial and circumferential slip, follow a trajectory from inlet according to conservation of angular momentum and kinetic energy. Increasing viscosity or friction reduces circumferential slip and, in general, increases the residence time of a particle in the cone. The residence time is practically insensitive to the inlet velocity. However, if the cone angle is very close to the friction angle then the residence time is extremely sensitive to the relative magnitude of these angles. © 2011 Authors.

Differences between FRP bond behavior in cracked and uncracked regions

Based on an analysis of the experimental results of a proposed bond test method, significant differences are shown to exist between the local FRP bond stress-slip relationships in the uncracked anchorage regions and in the regions between cracks. The proposed method simulates the bond behavior between the flexural cracks and anchorage regions of a flexurally FRP-strengthened RC beam. The boundary conditions, including the presence of cracks and steel, are shown to have significant effects on the local bond stress-slip models. The results showed that, at the same force, the bond stresses in the regions between cracks were lower than in regions outside the cracks, so the debonding formed in the anchorage regions. The local bond stress-slip models in the anchorage regions can be obtained from the conventional bond test methods but these do not mimic the conditions between the cracks.

Parameters identification by a single point free response measurement

When a thin rectangular plate is restrained on the two long edges and free on the remaining edges, the equivalent stiffness of the restraining joints can be identified by the order of the natural frequencies obtained using the free response of the plate at a single location. This work presents a method to identify the equivalent stiffness of the restraining joints, being represented as simply supporting the plate but elastically restraining it in rotation. An integral transform is used to map the autospectrum of the free response from the frequency domain to the stiffness domain in order to identify the equivalent torsional stiffness of the restrained edges of the plate and also the order of natural frequencies. The kernel of the integral transform is built interpolating data from a finite element model of the plate. The method introduced in this paper can also be applied to plates or shells with different shapes and boundary conditions. © 2011 Elsevier Ltd. All rights reserved.

Oscillatory sensitivity patterns for global modes in wakes

Globally unstable wakes with co-flow at intermediate Reynolds numbers are studied, to quantify important spatial regions for the development and control of the global instability. One region of high structural sensitivity is found close to the inlet for all wakes, in agreement with previous findings for cylinder wakes. A second, elongated region of high structural sensitivity is seen downstream of the first one for unconfined wakes at Re = 400. When base flow modifications are considered, a spatially oscillating sensitivity pattern is found inside the downstream high structural sensitivity region. This implies that the same change in the base flow can either destabilize or stabilize the flow, depending on the exact position where it is applied. It is shown that the sensitivity pattern remains unchanged for different choices of streamwise boundary conditions and numerical resolution. Actual base flow modifications are applied in selected configurations, and the linear global modes recomputed. It is confirmed that the linear global eigenvalues move according to the predicted sensitivity pattern for small amplitude base flow modifications, for which the theory applies. We also look at the implications of a small control cylinder on the flow. Only the upstream high sensitivity region proves to be robust in terms of control, but one should be careful not to disturb the flow in the downstream high sensitivity region, in order to achieve control. The findings can have direct implications on the numerical resolution requirements for wakes at higher Reynolds numbers. Furthermore, they provide one more possible explanation to why confined wakes have a more narrow frequency spectrum than unconfined wakes.

Nested sampling for materials: the case of hard spheres

The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by studying the three dimensional hard sphere model. Having obtained the partition function, we show how easy it is to calculate the compressibility and the free energy as functions of the packing fraction and local order, verifying that the transition to crystallinity has a very small barrier, and that the entropic contribution of jammed states to the free energy is negligible for packing fractions above the phase transition. We quantify the previously proposed schematic phase diagram and estimate the extent of the region of jammed states. We find that within our samples, the maximally random jammed configuration is surprisingly disordered.

Slip flow and heat transfer in microbearings with fractal surface topographies

The effects of random surface roughness on slip flow and heat transfer in microbearings are investigated. A three-dimensional random surface roughness model characterized by fractal geometry is used to describe the multiscale self-affine roughness, which is represented by the modified two-variable Weierstrass- Mandelbrot (W-M) functions, at micro-scale. Based on this fractal characterization, the roles of rarefaction and roughness on the thermal and flow properties in microbearings are predicted and evaluated using numerical analyses and simulations. The results show that the boundary conditions of velocity slip and temperature jump depend not only on the Knudsen number but also on the surface roughness. It is found that the effects of the gas rarefaction and surface roughness on flow behavior and heat transfer in the microbearing are strongly coupled. The negative influence of roughness on heat transfer found to be the Nusselt number reduction. In addition, the effects of temperature difference and relative roughness on the heat transfer in the bearing are also analyzed and discussed. © 2012 Elsevier Ltd. All rights reserved.

Fluid-structure interaction of three-dimensional magnetic artificial cilia

A numerical model is developed to analyse the interaction of artificial cilia with the surrounding fluid in a three-dimensional setting in the limit of vanishing fluid inertia forces. The cilia are modelled using finite shell elements and the fluid is modelled using a boundary element approach. The coupling between both models is performed by imposing no-slip boundary conditions on the surface of the cilia. The performance of the model is verified using various reference problems available in the literature. The model is used to simulate the fluid flow due to magnetically actuated artificial cilia. The results show that narrow and closely spaced cilia create the largest flow, that metachronal waves along the width of the cilia create a significant flow in the direction of the cilia width and that the recovery stroke in the case of the out-of-plane actuation of the cilia strongly depends on the cilia width. © 2012 Cambridge University Press.

3D modeling of high-T c superconductors by finite element software

A three-dimensional (3D) numerical model is proposed to solve the electromagnetic problems involving transport current and background field of a high-T c superconducting (HTS) system. The model is characterized by the E-J power law and H-formulation, and is successfully implemented using finite element software. We first discuss the model in detail, including the mesh methods, boundary conditions and computing time. To validate the 3D model, we calculate the ac loss and trapped field solution for a bulk material and compare the results with the previously verified 2D solutions and an analytical solution. We then apply our model to test some typical problems such as superconducting bulk array and twisted conductors, which cannot be tackled by the 2D models. The new 3D model could be a powerful tool for researchers and engineers to investigate problems with a greater level of complicity.

A review on slip models for gas microflows

Accurate modeling of gas microflow is crucial for the microfluidic devices in MEMS. Gas microflows through these devices are often in the slip and transition flow regimes, characterized by the Knudsen number of the order of 10-2∼100. An increasing number of researchers now dedicate great attention to the developments in the modeling of non-equilibrium boundary conditions in the gas microflows, concentrating on the slip model. In this review, we present various slip models obtained from different theoretical, computational and experimental studies for gas microflows. Correct descriptions of the Knudsen layer effect are of critical importance in modeling and designing of gas microflow systems and in predicting their performances. Theoretical descriptions of the gas-surface interaction and gas-surface molecular interaction models are introduced to describe the boundary conditions. Various methods and techniques for determination of the slip coefficients are reviewed. The review presents the considerable success in the implementation of various slip boundary conditions to extend the Navier-Stokes (N-S) equations into the slip and transition flow regimes. Comparisons of different values and formulations of the first- and second-order slip coefficients and models reveal the discrepancies arising from different definitions in the first-order slip coefficient and various approaches to determine the second-order slip coefficient. In addition, no consensus has been reached on the correct and generalized form of higher-order slip expression. The influences of specific effects, such as effective mean free path of the gas molecules and viscosity, surface roughness, gas composition and tangential momentum accommodation coefficient, on the hybrid slip models for gas microflows are analyzed and discussed. It shows that although the various hybrid slip models are proposed from different viewpoints, they can contribute to N-S equations for capturing the high Knudsen number effects in the slip and transition flow regimes. Future studies are also discussed for improving the understanding of gas microflows and enabling us to exactly predict and actively control gas slip. © Springer-Verlag 2012.

Vibrations of coupled cylindrical-conical shells

The free vibrational characteristics of coupled conical-cylindrical shells is presented. The equations of motion for the cylindrical shell are solved using a wave approach while the equations of motion for the conical shells are solved using a power series solution. The use of both Donnell-Mushtari and Flügge equations of motion are investigated and their limitations are discussed. Results are presented in terms of natural frequencies for different boundary conditions and the purely torsional mode solution is described. The results from the analytical model presented are compared with those obtained from a finite element model solved with Nastran and other data available in literature.

A novel MPT noise prediction methodology for highly-integrated propulsion systems with inlet flow distortion

Embedded propulsion systems, such as for example used in advanced hybrid-wing body aircraft, can potentially offer major fuel burn and noise reduction benefits but introduce challenges in the aerodynamic and acoustic integration of the high-bypass ratio fan system. A novel approach is proposed to quantify the effects of non-uniform flow on the generation and propagation of multiple pure tone noise (MPTs). The new method is validated on a conventional inlet geometry first. The ultimate goal is to conduct a parametric study of S-duct inlets in order to quantify the effects of inlet design parameters on the acoustic signature. The key challenge is that the mechanism underlying the distortion transfer, noise source generation and propagation through the non-uniform flow field are inherently coupled such that a simultaneous computation of the aerodynamics and acoustics is required. The technical approach is based on a body force description of the fan blade row that is able to capture the distortion transfer and the MPT noise generation mechanisms while greatly reducing computational cost. A single, 3-D full-wheel unsteady CFD simulation, in which the Euler equations are solved to second-order spatial and temporal accuracy, simultaneously computes the MPT noise generation and its propagation in distorted mean flow. Several numerical tools were developed to enable the implementation of this new approach. Parametric studies were conducted to determine appropriate grid and time step sizes for the propagation of acoustic waves. The Ffowcs-Williams and Hawkings integral method is used to propagate the noise to far field receivers. Non-reflecting boundary conditions are implemented through the use of acoustic buffer zones. The body force modeling approach is validated and proof-of-concept studies demonstrate the generation of disturbances at both blade-passing and shaft-order frequencies using the perturbed body force method. The full methodology is currently being validated using NASA's Source Diagnostic Test (SDT) fan and inlet geometry. Copyright © 2009 by Jeff Defoe, Alex Narkaj & Zoltan Spakovszky.

Structural optimization of lattice materials

Lattice materials are characterized at the microscopic level by a regular pattern of voids confined by walls. Recent rapid prototyping techniques allow their manufacturing from a wide range of solid materials, ensuring high degrees of accuracy and limited costs. The microstructure of lattice material permits to obtain macroscopic properties and structural performance, such as very high stiffness to weight ratios, highly anisotropy, high specific energy dissipation capability and an extended elastic range, which cannot be attained by uniform materials. Among several applications, lattice materials are of special interest for the design of morphing structures, energy absorbing components and hard tissue scaffold for biomedical prostheses. Their macroscopic mechanical properties can be finely tuned by properly selecting the lattice topology and the material of the walls. Nevertheless, since the number of the design parameters involved is very high, and their correlation to the final macroscopic properties of the material is quite complex, reliable and robust multiscale mechanics analysis and design optimization tools are a necessary aid for their practical application. In this paper, the optimization of lattice materials parameters is illustrated with reference to the design of a bracket subjected to a point load. Given the geometric shape and the boundary conditions of the component, the parameters of four selected topologies have been optimized to concurrently maximize the component stiffness and minimize its mass. Copyright © 2011 by ASME.