Thermodynamically consistent coarse graining the non-equilibrium dynamics of unentangled polymer melts

A thermodynamically consistent strategy of coarse-graining microscopic models for complex fluids is illustrated for low-molecular polymeric melts subjected to homogeneous flow fields. The systematic coarse-graining method is able to efficiently bridge the time- and length scale gap between microscopic and macroscopic dynamics. A projection operator derivation is employed within the framework of nonequilibrium thermodynamics. From an alternating Monte-Carlo-molecular dynamics iteration scheme we obtain the thermodynamic building blocks of the macroscopic model. We investigate a number of imposed shear and elongational flows of interest and find that the coarse-grained model predicts structural as well as material functions beyond the regime of linear response. The elimination of fast degrees of freedom gives rise to dissipation, which we analyse in terms of the Rouse model. The results are in quantitative agreement with those obtained via standard nonequilibrium molecular dynamics (NEMD) simulations for planar shear and elongation. The coarse-graining method is able to deal with more general flows, which are not accessible by standard NEMD simulations.     

Coarse-graining and renormalization of atomistic binding relations and universal macroscopic cohesive behavior

We present two approaches for coarse-graining interplanar potentials and determining the corresponding macroscopic cohesive laws based on energy relaxation and the renormalization group. We analyze the cohesive behavior of a large—but finite—number of interatomic planes and find that the macroscopic cohesive law adopts a universal asymptotic form. The universal form of the macroscopic cohesive law is an attractive fixed point of a suitably-defined renormalization-group transformation.     

Parametric oscillations of liquid in communicating vessels

It is well known that a periodic change in the equilibrium or flow parameters of an incompressible liquid exerts a material influence on the hydrodynamic stability. As an example we may quote the parametric excitation of surface waves (gravitational-capillary [1], electrohydrodynamic [2], magnetohydrodynamic [3]) and the oscillations of liquid in communicating vessels [4, 5]. The chief object of the foregoing experimental investigations was that of determining the boundaries of the regions of unstable equilibrium with respect to small perturbations. In the present investigation we made an experimental study of the parametric resonance and finite-amplitude parametric oscillations arising in a liquid-filled U-tube subject to alternating vertical overloadings. We shall describe two forms of oscillations in the liquid, and we shall determine the corresponding ranges of unstable equilibrium with respect to small random perturbations (self-excitation) and also to finite-amplitude perturbations. We shall study nonlinear modes of excitation and mutual transitions between the two forms of oscillations. We shall find the ranges of existence of steady-state oscillations.Translated from Izvestiya Akademii Nauk SSSR, Mekhanika Zhidkosti i Gaza, No. 2, pp. 36–42, March–April, 1976.The authors wish to thank G. I. Petrova and the participants in his seminar for useful discussions, and S. S. Grigoryan for valuable advice.     

Subharmonic oscillations in three-phase circuits

This paper analyzes the subharmonic oscillations generated in three-phase circuits by the asymptotic method. As the result of the analysis, we find that there are three kinds of the 1/3-harmonic oscillations, 1/3-harmonic oscillation with beats, 1/3-harmonic oscillation without beats and 1/3-harmonic oscillation occurring in a single phase of the three-phase circuit. By means of an experimental circuit we confirm these oscillations.     

Phase space structure of spinning disks

Using a Hamiltonian formalism and a sequence of canonical transformations, we show that the ordinary differential equations associated with the forced oscillations of rotating circular disks admit the first integral of motion. This reduces the phase space dimension of the governing equations from five to three. The phase space flows of the reduced system are then visualized using Poincaré maps. Our results show that single mode oscillations of rotating disks are subject to chaotic behavior through the emergence of higher-order resonant islands that surround fundamental periodic cycles. We extend our new formalism to imperfect disks and construct adiabatic invariants near to and far from resonances. For low-speed imperfect disks, we find a new kind of bifurcations of the phase space flows as the system parameters vary. We study the effect of structural damping using Hamilton's principle for non-conservative systems and reveal the existence of asymptotically stable limit cycles for the damped system near the 1:1 resonance. We show that a low-speed disk is eventually flattened due to damping effect.     

A numerical method for acoustic oscillations in tubes

A numerical method to obtain the neutral curve for the onset of acoustic oscillations in a helium-filled tube is described. Such oscillations can cause a serious heat loss in the plumbing associated with liquid helium dewars. The problem is modelled by a second-order, ordinary differential eigenvalue problem for the pressure perturbation. The numerical method to find the eigenvalues and track the resulting points along the neutral curve is tailored to this problem. The results show that a tube with a uniform temperature gradient along it is much more stable than one where the temperature suddenly jumps from the cold to the hot value in the middle of the tube.     

The Saddle-Node of Nearly Homogeneous Wave Trains in Reaction–Diffusion Systems

We study the saddle-node bifurcation of a spatially homogeneous oscillation in a reaction-diffusion system posed on the real line. Beyond the stability of the primary homogeneous oscillations created in the bifurcation, we investigate existence and stability of wave trains with large wavelength that accompany the homogeneous oscillation. We find two different scenarios of possible bifurcation diagrams which we refer to as elliptic and hyperbolic. In both cases, we find all bifurcating wave trains and determine their stability on the unbounded real line. We confirm that the accompanying wave trains undergo a saddle-node bifurcation parallel to the saddle-node of the homogeneous oscillation, and we also show that the wave trains necessarily undergo sideband instabilities prior to the saddle-node.     

Transient motion of finite amplitude standing waves in acoustic resonators

Extraordinarily high maximum-to-minimum gas pressure ratios appear in an oscillating closed resonator at its resonance frequency for certain resonator shapes. Using a quasi-one-dimensional model based on the compressible Navier–Stokes equations and a finite volume method, we investigate the transient motion of a fluid inside oscillating axisymmetric tubes, from the quiescent condition to the periodic steady motion. We find that the amplitude of the fast oscillations in pressure increases monotonically to the value of its steady state for a cylindrical tube of constant cross-section, while the amplitude undergoes a spiral toward the final steady state value for conical or horn-cone resonators. We discuss the effects of fluid properties on the transient motions. In addition, we compare our numerical results with available experimental results and find good agreement. In particular, for horn-cone resonators driven by large amplitude force, we find a secondary lower peak in pressure waveform within one period of oscillation at the small end of the cavity, matching the findings of the existing experimental result.     

Resonance,Parameter Estimation,and Modal Interactions in a Strongly Nonlinear Benchtop Oscillator

We study the vibrations of a strongly nonlinear, electromechanically forced, benchtop experimental oscillator. We consciously avoid first-principles derivations of the governing equations, with an eye towards more complex practical applications where such derivations are difficult. Instead, we spend our effort in using simple insights from the subject of nonlinear oscillations to develop a quantitatively accurate model for the single-mode resonant behavior of our oscillator. In particular, we assume an SDOF model for the oscillator; and develop a structure for, and estimate the parameters of, this model. We validate the model thus obtained against experimental free and forced vibration data. We find that, although the qualitative dynamics is simple, some effort in the modeling is needed to quantitatively capture the dynamic response well. We also briefly study the higher dimensional dynamics of the oscillator, and present some experimental results showing modal interactions through a 0:1 internal resonance, which has been studied elsewhere. The novelty here lies in the strong nonlinearity of the slow mode.     

Axisymmetric oscillations of two spherical shells in a compressible fluid

To find the interaction between spherical shells at the frequency of their free oscillations in a fluid, we examine the problem of axisymmetric oscillations of two identical spherical shells under the assumption that the shell centers of curvature do not coincide. The solution is found for the cases of a compressible and an incompressible fluid by the series method with reduction to an infinite system of linear equations. A mathematical justification of the method used is presented.     

Non-linear vibrations of cantilever beams with feedback delays

A comprehensive investigation of the effect of feedback delays on the non-linear vibrations of a piezoelectrically actuated cantilever beam is presented. In the first part of this work, we examine the linear and non-linear free responses of a beam subjected to a delayed-acceleration feedback. We show that the trivial solution loses stability via a Hopf bifurcation leading to limit-cycle oscillations. We analyze the stability of the dynamic response in the postbifurcation, close to the stability boundaries by examining the nature of the Hopf bifurcation and away from the stability boundaries by using the method of harmonic balance and Floquet theory. We find that, increasing the gain for certain feedback delays may culminate in quasiperiodic and chaotic oscillations of the beam.In the second part, we analyze the effect of feedback delays on a beam subjected to a harmonic base excitations. We find that the nature of the forced response is largely defined by the stability of the trivial solutions of the unforced response. For stable trivial solutions (i.e., inside the stability boundaries of the trivial solutions), the homogeneous response emanating from the feedback diminishes, leaving only the particular solution resulting from the external excitation. In this case, delayed feedback acts as a vibration absorber. On the other hand, for unstable trivial solutions, the response contains two co-existing frequencies. Depending on the excitation amplitude and the commensurability of the delayed-response frequency to the excitation frequency, the response is either periodic or quasiperiodic.     

Modelling of a resonant inertial oscillation within a torus

Summary  We consider the air contained in a pneumatic tyre with the purpose of investigating its inertial oscillations. We model the tyre as a torus limited by a membrane in contact with the ground. According to this model, we prove that the flow within this torus may be considered as one at low Mach number and that it is ruled by oscillations of incompressible rotating fluid. Investigating such inertial oscillations, we show that the geostrophic oscillation is resonant, and we study the resonance phenomenon. Received 6 June 2000; accepted for publication 22 November 2000     

Non-periodic finite-element formulation of Kohn-Sham density functional theory

We present a real-space, non-periodic, finite-element formulation for Kohn-Sham density functional theory (KS-DFT). We transform the original variational problem into a local saddle-point problem, and show its well-posedness by proving the existence of minimizers. Further, we prove the convergence of finite-element approximations including numerical quadratures. Based on domain decomposition, we develop a parallel finite-element implementation of this formulation capable of performing both all-electron and pseudopotential calculations. We assess the accuracy of the formulation through selected test cases and demonstrate good agreement with the literature. We also evaluate the numerical performance of the implementation with regard to its scalability and convergence rates. We view this work as a step towards developing a method that can accurately study defects like vacancies, dislocations and crack tips using density functional theory (DFT) at reasonable computational cost by retaining electronic resolution where it is necessary and seamlessly coarse-graining far away.     

Nonstationary one-dimensional gas flows in channels in the presence of periodic perturbations of the boundary conditions

A study is made of the propagation in channels of forced oscillations generated by harmonic variation of the boundary conditions at the entrance and exit sections. Linear theory is used to find classes of boundary conditions and frequencies of the forced oscillations corresponding to the greatest gain or attenuation of high-frequency oscillations in a channel of variable section and of oscillations of arbitrary frequency in a channel of constant section. The resonance phenomenon that arises in channels when the frequencies of the forced oscillations and the fundamental oscillations are equal is studied. The wave process in a channel of variable section is investigated numerically, its characteristics found, and a comparison made with the linear theory. It is shown that the results of the calculations and the data of the linear analysis agree well.Translated from Izvestiya Akademii Nauk SSSR, Mekhanika Zhidkosti i Gaza, No. 5, pp. 127–135, September–October, 1980.We thank A. B. Vatazhin for helpful discussions.     

GPU accelerated MFiX-DEM simulations of granular and multiphase flows

In this research, a Graphical Processing Unit (GPU) accelerated Discrete Element Method (DEM) code was developed and coupled with the Computational Fluid Dynamic (CFD) software MFiX to simulate granular and multiphase flows with heat transfers and chemical reactions. The Fortran-based CFD solver was coupled with the CUDA/C++ based DEM solver through inter-process pipes. The speedup to the CPU version of MFiX-DEM is about 130–243 folds in the simulation of particle packings. In fluidized bed simulations, the DEM computation time is reduced from 91% to 17% with a speedup of 78 folds. The simulation of Geldart A particle fluidization revealed a similar level of importance of both fluid and particle coarse-graining. The filtered drag derived from the two-fluid model is suitable for Euler-Lagrangian simulations with both fluid and particle coarse-graining. It overcorrects the influence of sub-grid structures if used for simulations with only fluid coarse-graining.     

关于采用粗粒化提高颗粒材料多尺度模拟守恒特性的研究

连续体-颗粒耦合方法常用来描述连续-非连续颗粒行为或解决颗粒材料与其他可变形构件间相互作用问题。粗粒化coarse-graining (CG)是基于统计力学的均匀化方法,由离散的颗粒运动定义连续的宏观物理场。本文利用粗粒化(CG)推导有限元-离散元(FEM-DEM)表面和体积耦合的一般性表达式。对于表面耦合,CG可以将耦合力分布到颗粒-单元接触点以外的位置,如相邻的积分点;对于体积耦合,CG可以将颗粒尺度的运动均匀化到耦合单元上。由粗粒化推导出的耦合项仅包含一个参数,即粗粒化宽度,为均匀化后的宏观场定义了一个可调整的空间尺度。当粗粒化宽度为零时,表面和体积耦合表达式简化为常规局部耦合。本文通过弹性立方体冲击颗粒床和离散-连续介质间波传播两个数值算例,展示使用粗粒化方法提高耦合系统能量守恒的优势,并结合其他耦合参数(如体积耦合深度)讨论了粗粒化参数对数值稳定性和计算效率的影响。     

Interaction of torsion and lateral bending in aircraft nose landing gear shimmy

In this paper we consider the onset of shimmy oscillations of an aircraft nose landing gear. To this end we develop and study a mathematical model with torsional and lateral bending modes that are coupled through a wheel-mounted elastic tyre. The geometric effects of a positive rake angle are fully incorporated into the resulting five-dimensional ordinary differential equation model. A bifurcation analysis in terms of the forward velocity and the vertical force on the gear reveals routes to different types of shimmy oscillations. In particular, we find regions of stable torsional and stable lateral shimmy oscillations, as well as transient quasiperiodic shimmy where both modes are excited.     

Power extraction from vortex-induced angular oscillations of elliptical cylinder

Using computational methods, we study angular oscillations of an elliptical cylinder attached to a torsional spring, with axis placed perpendicular to a uniform flow, at low Reynolds numbers (Re=100 and Re=200). The equilibrium angle and stiffness of the torsional spring is chosen such that the ellipse reaches stable equilibrium at an angle of roughly 45° with respect to the incoming flow. This configuration leads to large unsteady torque due to asymmetric vortex shedding, which in turn leads to large oscillations of the ellipse. We measure the potential for power-extraction from this setup, by measuring the net dissipation rate in an externally attached angular damper, for different damping coefficients, solid-to-fluid density ratios and Reynolds numbers. The Lattice-Boltzmann method, validated against several test cases, is used to simulate the fluid flow and fluid–structure interaction. For low density ratios, the ellipse tends to oscillate within the first quadrant, while, for higher density ratios, the ellipse, due to its tendency to autorotate, undergoes very large oscillations, covering both the first and fourth quadrant. For a given damping coefficient, the range of density ratios for which the ellipse tends to autorotate widens with increasing Reynolds numbers. We also study lock-in behavior of the ellipse. We find that the frequency spectra of fluid torque have only one peak upto density ratio of 3, and that a secondary peak emerges at higher density ratios. The structure locks on to the frequency of the fundamental fluid mode for low density ratios, even for cases where the structure oscillates over both first and fourth quadrants. The structure locks on to the secondary fluid mode at high density ratios, leading to sustained, high-amplitude oscillations for a large range of density ratios. Power output is maximum for density ratios ranging from 3 and 10, and increases with Reynolds number. Peak efficiency of the generator is 1.7% at Re=200.     

Multi-parameter bifurcation study of shimmy oscillations in a dual-wheel aircraft nose landing gear

We develop and investigate a mathematical model of an aircraft nose landing gear with a dual-wheel configuration. The main aim here is to study the influence of a dual-wheel configuration on the existence of shimmy oscillations. To this end, we consider a model that describes the torsional and lateral vibrational modes and the non-linear interaction between them via the tyre-ground contact. More specifically, we perform a bifurcation analysis (with the software package auto) of the model in the two-parameter plane of forward velocity of the aircraft and vertical load on the nose landing gear. This two-parameter bifurcation diagram allows one to identify regions of different dynamics, and the question addressed here is how it depends on two key parameters of the dual-wheel configuration. Namely, we consider the influence of, first, the separation distance between the two wheels and, second, of gyroscopic effects arising from the inertia of the wheels. For both cases, we find that with increasing separation distance and wheel inertia, respectively, the lateral mode becomes more stable and the torsional mode becomes less stable. More specifically, we present associated bifurcation scenarios that explain the transitions between qualitatively different two-parameter bifurcation diagrams. Overall, we find that the separation distance and gyroscopic effects due to wheel inertia may have a significant influence on the quantitative and qualitative nature of shimmy oscillations in aircraft nose landing gears. In particular, the torsional and the lateral modes of a dual-wheel nose landing gear may interact in a quite complicated fashion.