The contribution of internal degrees of freedom to the non-Newtonian rheology of model polymer fluids

We report non-equilibrium molecular dynamics simulations of rigid and non-rigid dumbbell fluids to determine the contribution of internal degrees of freedom to strain-rate-dependent shear viscosity. The model adopted for non-rigid molecules is a modification of the finitely extensible nonlinear elastic (FENE) dumbbell commonly used in kinetic theories of polymer solutions. We consider model polymer melts — that is, fluids composed of rigid dumbbells and of FENE dumbbells. We report the steady-state stress tensor and the transient stress response to an applied Couerte strain field for several strain rates. We find that the rheological properties of the rigid and FENE dumbbells are qualitatively and quantitatively similar. (The only exception to this is the zero strain rate shear viscosity.) Except at high strain rates, the average conformation of the FENE dumbbells in a Couette strain field is found to be very similar to that of FENE dumbbells in the absence of strain. The theological properties of the two dumbbell fluids are compared to those of a corresponding fluid of spheres which is shown to be the most non-Newtonian of the three fluids considered.Symbol Definition b dimensionless time constant relating vibration to other forms of motion - F force on center of mass of dumbbell - F _i force on bead i of dumbbell - F force between center of masses of dumbbells and - F _ij force between beads i and j - h vector connecting bead to center of mass of dumbbell - H dimensionless spring constant for dumbbells, in units of / ² - I moment of inertia of dumbbell - J general current induced by applied field - k _B Boltzmann's constant - L angular momentum - m mass of bead, (= m/2) - M mass of dumbbell, g - N number of dumbbells in simulation cell - P translational momentum of center of mass of dumbbell - P pressure tensor - P _xy xy component of pressure tensor - Q separation of beads in dumbbell - Q _eq equilibrium extension of FENE dumbbell and fixed extension of rigid dumbbell - Q ₀ maximum extension of dumbbell - r _ij vector connecting beads i and j - r position vector of center of mass dumbbell - R vector connecting centers of mass of two dumbbells - t time - t ^* dimensionless time, in units of m/ - T ^* dimensionless temperature, in units of /k - u potential energy - u velocity vector of flow field - u _x x component of velocity vector - V volume of simulation cell - X general applied field - strain rate, s^–1 - ^* dimensionless shear rate, in units of /m ² - general transport property - Lennard-Jones potential well depth - friction factor for Gaussian thermostat - shear viscosity, g/cms - ^* dimensionless shear viscosity, in units of m/ ² - ^* dimensionless number density, in units of ^–3 - Lennard-Jones separation of minimum energy - relaxation time of a fluid - angular velocity of dumbbell - orientation angle of dumbbell      

Assessment of the kinetic-frictional model for dense granular flow

This paper aims to quantitatively assess the application of kinetic-frictional model to simulate the motion of dry granular materials in dense condition, in particular, the annular shearing in Couette configuration. The weight of frictional stress was varied to study the contribution of the frictional stress in dense granular flows. The results show that the pure kinetic-theory-based computational fluid dynamics （CFD） model （without frictional stress） over-predicts the dominant solids motion of dense granular flow while adding frictional stress [Schaeffer, D. G. （1987）. Instability in the evolution equations describing incompressible granular flow. Journal of Differential Equations, 66（1）, 19-50] with the solids pressure of [Lun, C. NTK., Savage, S. B., Jeffrey, D. J., ＆ Chepurniy, N. （1984）. Kinetic theories for granular flow： Inelastic particles in Couette flow and slightly inelastic particles in a general flow field. Journal of Fluid Mechanics, 140, 223-256] in the CFD model improves the simulation to better conform available experimental results. The results also suggest that frictional stress transmission plays an important role in dense granular flow and should not be neglected in granular flow simulations. Compatible simulation results to the experimental data are seen by increasing the weight of frictional stress to a factor of 1.25-1.5. These improved simulation results suggest the current constitutive relations （kinetic-frictional model） need to be improved in order to better reflect the real dense granular flow.     

Concentration dependence of the linear viscoelastic properties of particle suspensions

The response under small amplitude oscillatory deformations of a suspension of non-Brownian spheres dispersed in a viscoelastic fluid is investigated. The correspondence principle of linear viscoelasticity is used to derive a simple constitutive model from a model for a suspension in a Newtonian liquid. The theory predicts that for a specific particulate system the concentration dependence of the viscoelastic properties should collapse to a single master curve when the values are normalized with those of the carrier fluid alone. Measurements with the micro-Fourier rheometer using oscillatory squeeze flow are carried out on two suspensions of 60 and 80 μm sized particles dispersed in polymeric fluid and in silicon oil, and the master curve is verified. Received: 27 April 1999/Accepted: 15 October 1999     

On the ellipsoidal statistical model for polyatomic gases

The aim of this article is to construct a BGK-type model for polyatomic gases which gives in the hydrodynamic limit the proper transport coefficient. Its construction relies upon a systematic procedure: minimizing Boltzmann entropy under suitable moments constraints (Levermore in J Stat Phys 83:1021–1065, 1996; Brull and Schneider in Cont Mech Thermodyn 20(2):63–74, 2008). The obtained model corresponds to the ellipsoidal statistical model introduced in Andries et al. (Eur J Mech B Fluids 19:813–830, 2000). We also study the return to equilibrium of its solutions in the homogeneous case.      

Investigation of the rheological properties of short glass fiber-filled polypropylene in extensional flow

The behavior of short glass fiber–polypropylene suspensions in extensional flow was investigated using three different commercial instruments: the SER wind-up drums geometry (Extensional Rheology System) with a strain-controlled rotational rheometer, a Meissner-type rheometer (RME), and the Rheotens. Results from uniaxial tensile testing have been compared with data previously obtained using a planar slit die with a hyperbolic entrance. The effect of three initial fiber orientations was investigated: planar random, fully aligned in the stretching flow direction and perpendicular to it. The elongational viscosity increased with fiber content and was larger for fibers initially oriented in the stretching direction. The behavior at low elongational rates showed differences among the various experimental setups, which are partly explained by preshearing history and nonhomogenous strain rates. However, at moderate and high rates, the results are comparable, and the behavior is strain thinning. Finally, a new constitutive equation for fibers suspended into a fluid obeying the Carreau model is used to predict the elongational viscosity, and the predictions are in good agreement with the experimental data.     

Polyatomic gases with dynamic pressure: Kinetic non-linear closure and the shock structure

This paper is concerned with the analysis of polyatomic gases within the framework of kinetic theory. Internal degrees of freedom are modelled using a single continuous variable corresponding to the molecular internal energy. The state of the gas is determined by the 6 fields—5 standard fields (mass density, velocity and temperature) and the dynamic pressure. Using the maximum entropy principle and the non-equilibrium entropy density, it is shown that dynamic pressure appears as a natural measure for deviation from equilibrium state. A proper collision cross section is constructed which obeys the micro-reversibility requirement. The non-linear source term in the balance law for dynamic pressure, and the entropy production rate, are determined using collision operator in the form which generalizes the known results obtained within the framework of extended thermodynamics. They are also compared with the results obtained using BGK approximation. For the proposed model the shock structure problem is thoroughly analyzed and discussed for different values of the parameters in the source term.     

On the closure problem of turbulence model theory

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Constitutive equations of the differential type as approximations

Constitutive equations of the differential type are often considered as approximations to constitutive equations of the after-effect type. In this case, conclusions drawn from them in conjunction with the Clausius-Duhem inequality are unfounded and untenable.     

Burnett equations for the ellipsoidal statistical BGK model

In order to discuss the agreement of the ellipsoidal statistical BGK (ES-BGK) model with the Boltzmann equation, Burnett equations are computed by means of the second-order Chapman-Enskog expansion of the ES-BGK model. It is found that the Burnett equations for the ES-BGK model with the correct Prandtl number are identical to the Burnett equations for the Boltzmann equation for Maxwell molecules (fifth-order power potentials). However, for other types of particle interaction, the Boltzmann Burnett equations cannot be reproduced from the ES-BGK model.Furthermore, the linear stability of the ES-BGK Burnett equations is discussed. It is shown that the ES-BGK Burnett equations are linearly stable for Prandtl numbers of and for , while they are linearly unstable for and .Received: 29 April 2003, Accepted: 20 June 2003PACS: 510.10.-y, 47.45.-n Correspondence to: Y. Zheng     

Multicomponent fluid flow analysis using a new set of conservation equations

In this work hydrodynamics of multicomponent ideal gas mixtures have been studied. Starting from the kinetic equations, the Eulerian approach is used to derive a new set of conservation equations for the multicomponent system where each component may have different velocity and kinetic temperature. The equations are based on the Grad's method of moment derived from the kinetic model in a relaxation time approximation (RTA). Based on this model which contains separate equation sets for each component of the system, a computer code has been developed for numerical computation of compressible flows of binary gas mixture in generalized curvilinear boundary conforming coordinates. Since these equations are similar to the Navier-Stokes equations for the single fluid systems, the same numerical methods are applied to these new equations. The Roe's numerical scheme is used to discretize the convective terms of governing fluid flow equations. The prepared algorithm and the computer code are capable of computing and presenting flow fields of each component of the system separately as well as the average flow field of the multicomponent gas system as a whole. Comparison of the present code results with those of a more common algorithm based on the mixture theory in a supersonic converging-diverging nozzle provides the validation of the present formulation. Afterwards, a more involved nozzle cooling problem with a binary ideal gas (helium-xenon) is chosen to compare the present results with those of the ordinary mixture theory. The present model provides the details of the flow fields of each component separately which is not available otherwise. It is also shown that the separate fluids treatment, such as the present study, is crucial when considering time scales on the order of (or shorter than) the intercollisions relaxation times.     

An extension of the second moment closure model for turbulent flows over macro rough walls

An advanced second moment closure for rough wall turbulence is proposed. In contrast to previously proposed models relying on an empirical correlation based on equivalent sand grain roughness, the proposed model mathematically derives roughness effects by applying spatial and Reynolds averaging to the governing equations. The additional terms in the momentum equations are the drag force and inhomogeneous roughness density terms. The drag force term is modeled with respect to the plane porosity and plane hydraulic diameter. The two-component limit pressure-strain model is applied to the additional pressure-strain term, which is related to the external force terms. An evaluation of turbulence over surfaces with randomly distributed semi-spheres confirms that the developed model reasonably reproduces the effects of roughness on mean velocity, Reynolds stress, and energy dissipation. Turbulence over rough surfaces of marine paint is also simulated to assess the predictive performance for higher Reynolds number turbulent flows over real rough surfaces. The developed model successfully reproduces the dependence of the Reynolds number on roughness effects. Moreover, qualitative agreement of the skin friction increase with the experimental data is confirmed.     

On the thermodynamics of smooth muscle contraction

Cell function is based on many dynamically complex networks of interacting biochemical reactions. Enzymes may increase the rate of only those reactions that are thermodynamically consistent. In this paper we specifically treat the contraction of smooth muscle cells from the continuum thermodynamics point of view by considering them as an open system where matter passes through the cell membrane. We systematically set up a well-known four-state kinetic model for the cross-bridge interaction of actin and myosin in smooth muscle, where the transition between each state is driven by forward and reverse reactions. Chemical, mechanical and energy balance laws are provided in local forms, while energy balance is also formulated in the more convenient temperature form. We derive the local (non-negative) production of entropy from which we deduce the reduced entropy inequality and the constitutive equations for the first Piola–Kirchhoff stress tensor, the heat flux, the ion and molecular flux and the entropy. One example for smooth muscle contraction is analyzed in more detail in order to provide orientation within the established general thermodynamic framework. In particular the stress evolution, heat generation, muscle shorting rate and a condition for muscle cooling are derived.     

A viscoelastic constitutive model of rubber under small oscillatory load superimposed on large static deformation considering the Payne effect

The viscoelastic behavior of carbon-black-filled rubber under small oscillatory loads superimposed on large static deformation is dealt with. In this class of problems, as the strain amplitudes of the load increase, the dynamic stiffness decreases, and this phenomenon is known as the Payne effect. Besides the effects of the static deformation and the frequencies of the superimposed dynamic load, the Payne effect is considered in this study. Influence factors are introduced in this model in order to consider the influence of static predeformation, the dynamic-strain-dependent properties, and frequency-dependent properties. For simplicity, separation of the three dominant variables, frequency, prestatic deformation, and dynamic amplitude of strain, is assumed. The Kraus model is used for describing the Payne effect. Dynamic tension tests are executed to obtain the model parameters and also for the verification of the proposed model. The suggested constitutive equation shows reasonable agreement with test data.     

The BKZ as an alternative to the Wagner model for fitting shear and elongational flow data of an LDPE melt

For the low density polyethylene Melt I, which is the melt for which the most complete set of shear and elongational data exists, the semi-empirical single integral Wagner model gives an excellent data-fit, but suffers the drawback of having no entropic constitutive equation, that is a relationship between strain history and elastic free energy from which viscous heating and cohesive failure can be predicted. We show here that the BKZ model, which does possess an entropic constitutive equation, gives as good a fit as does the Wagner model to both the shear and elongational data.     

A micromorphic model for the multiple scale failure of heterogeneous materials

The multi-scale micromorphic theory developed in our previous paper [Vernerey, F.J., Liu, W.K., Moran, B., 2007. Multi-scale micromorphic theory for hierarchical materials. J. Mech. Phys. Solids, doi:10.1016/j.jmps.2007.04.008] is used to predict the failure of heterogeneous materials illustrated by a high strength steel alloy possessing two populations of hard particles distributed at two distinct length scales in an alloy matrix. To account for the effect and size of microstructural features during fracture, additional kinematic variables are added, giving rise to the couple stresses associated with each population of particles. The various stress and strain measures must satisfy a set of coupled multi-scale governing equations derived from the principle of virtual power. A three-scale constitutive model is then developed to represent the failure of the alloy from nucleation, growth and coalescence of voids from each population of particles. For this, three distinct yield functions, each corresponding to a different scale, are introduced. Cell model simulations using finite elements are performed to determine the constitutive relations based on the key microstructural features. Two-dimensional failure analyses are then presented in tension and in shear, and show good agreement with direct numerical simulation of the microstructure.