Irreversible thermodynamics of liquid crystal interfaces

A macroscopic theory for the dynamics of isothermal compressible interfaces between nematic liquid crystalline polymers and isotropic viscous fluids has been formulated using classical irreversible thermodynamics. The theory is based on the derivation of the interfacial rate of entropy production for ordered interfaces, that takes into account interfacial anisotropic viscous dissipation as well as interfacial anisotropic elastic storage. The symmetry breaking of the interface provides a natural decomposition of the forces and fluxes appearing in the entropy production, and singles out the symmetry properties and tensorial dimensionality of the forces and fluxes. Constitutive equations for the surface extra stress tensor and for surface molecular field are derived, and their use in interfacial balance equations for ordered interfaces is identified. It is found that the surface extra stress tensor is asymmetric, since the anisotropic viscoelasticity of the nematic phase is imprinted onto the surface. Consistency of the proposed surface extra stress tensor with the classical Boussinesq constitutive equation appropriate to Newtonian interfaces is demonstrated. The anisotropic viscoelastic nature of the interface between nematic polymers (NPs) and isotropic viscous fluids is demonstrated by deriving and characterizing the dynamic interfacial tension. The theory provides for the necessary theoretical tools needed to describe the interfacial dynamics of NP interfaces, such as capillary instabilities, Marangoni flows, wetting and spreading phenomena.     

Sharp-Interface Nematic-Isotropic Phase Transformations With Flow

We develop a sharp-interface theory for phase transformations between the isotropic and uniaxial nematic phases of a flowing liquid crystal. Aside from conventional evolution equations for the bulk phases and corresponding interface conditions, the theory includes a supplemental interface condition expressing the balance of configurational momentum. As an idealized illustrative application of the theory, we consider the problem of an evolving spherical droplet of the isotropic phase surrounded by the nematic phase in a radially-oriented state. For this problem, the bulk and interfacial equations collapse to a single nonlinear second-order ordinary differential equation for the radius of the droplet—an equation which, in essence, expresses the balance of configurational momentum on the interface. This droplet evolution equation, which closely resembles a previously derived and extensively studied equation for the expansion of contraction of a spherical gas bubble in an incompressible viscous liquid, includes terms accounting for the curvature elasticity and viscosity of the nematic phase, interfacial energy, interfacial viscosity, and the ordering kinetics of the phase transformation. We determine the equilibria of this equation and study their stability. Additionally, we find that motion of the interface generates a backflow, without director reorientation, in the nematic phase. Our analysis indicates that a backflow measurement has the potential to provide an independent means to determine the density difference between the isotropic and uniaxial nematic phases.     

Dynamics and rheology of the morphology of immiscible polymer blends – on modeling and simulation

 The material properties of heterogeneous polymer blends are crucially influenced by their morphology, i.e., by the spatial structure of the blend components and by the specific configuration of the interfaces separating the phases. Hence, in order to understand the behavior of experimentally obtained morphologies, one is interested in modeling the relevant dynamics of the morphology subject to external flow. Thus one can study, e.g., through the interfacial stress tensor the rheological properties due to the interfaces. The balance equations used for that purpose are based on a Cahn-Hilliard equation for the local concentration, the continuity equation, and a modified Navier-Stokes equation for the local velocity. The essential material and processing parameters such as surface tension, viscosity and volume fraction of both polymers, and imposed shear rate are taken into consideration as model coefficients. By regarding hydrodynamic interaction, which is proved to be important in case of immiscible blends, the interfacial relaxation is described properly. Simulations in both three and two dimensions agree at least qualitatively with experimental results concerning droplet deformation, droplet coalescence, and interfacial rheological properties of the blend. Received: 25 September 2000 Accepted: 24 April 2001     

Growth and structure of nematic spherulites under shallow thermal quenches

The growth kinetics, shape, interfacial and internal orientation texture of a submicron nematic spherulite arising during the isotropic-to-nematic liquid crystal phase transformation under shallow thermal quenches is analyzed using theory, scaling, and numerical simulations based on the Landau – de Gennes model (The Physics of Liquid Crystals, 2nd edn. Clarendon, Oxford). The numerical computations from this model yield interfacial cusp formation that relaxes through the nucleation of two disclination lines of topological charge +1/2 and subsequently leads to intra-droplet texturing and a net topological charge within the spherulite of +1. The timing of these events suggests that cusp formation at the interface is intimately associated with the interfacial defect shedding mechanism (J. Chem. Phys. 124:244902, 2006) for shallow quenches. These results are different than predictions for deep quenches (J. Chem. Phys. 124:244902, 2006) where interfacial defect shedding leads to four defects and a net topological charge of +2. A liquid crystal dynamic shape equation is derived from the Landau – de Gennes model to account for the interface shape changes in terms of surface viscosity, the driving forces due to the uniaxial nematic-isotropic free energy difference, capillary forces, and friction forces, and used to semi-quantitatively show that during cusp formation and defect shedding, gradient elasticity, capillary forces and friction play significant roles in decelerating and accelerating the surface. An interfacial eigenvalue analysis shows that during the shallow quench, disclination lines nucleate within the interface itself and then texturize the nematic droplet as they migrate from within the interface to the bulk of the growing nematic droplet. After defect shedding, the spherulite is nearly circular and grows with constant velocity, in agreement with experiments. The results shed new light on intra-spherulite texturing mechanisms in phase ordering under weak driving forces.      

RENEWAL OF BASIC LAWS AND PRINCIPLES FOR POLAR CONTINUUM THEORIES (Ⅰ) —MICROPOLAR CONTINUA

IntroductionThemicropolarcontinuumtheoryisatypicalandwideapplicatedtheoryinthegeneralizedcontinuumtheoriesandwasgenerallyrecognizedlongago .Manymonographsandalargenumberofscientificpapersconcerningthisfieldarepublished .Wehaverestudiedtheexistingpolarcontinuumtheoriesandfoundthatsomebasicbalancelawsandprinciplesofthemareincompleteandthereexistsometheoreticaldefectswhichshouldberemoved .Forcontrastandclaritywenowlistthetraditionalbasicbalancelawsandequationsformicropolarcontinuumtheoryasfollows…     

The significance of drop non-sphericity in sprays

This paper presents a new framework to model drop dynamics in Lagrangian sprays. The framework builds on the Taylor Analogy Breakup (TAB) model. Real-fluid (gas-liquid) thermodynamics applicable to multicomponent systems are combined with Gradient Theory to facilitate detailed calculations of drop surface tension forces, oscillations, and breakup processes. This is combined with a more detailed treatment of deforming drop dynamics to construct more accurate representations of the local interfacial exchanges of mass, momentum, and energy. The framework is derived using an energy balance equation that explicitly enforces drop momentum conservation during the breakup process. This facilitates development of a refined set of drop equations that address current shortcomings in the prediction of drop properties over a wide range of relevant breakup conditions. The resulting drag forces, evaporation, and heating rates deviate significantly from the predictions given by contemporary drop models used in modern simulations. These deviations are quantified using Large Eddy Simulation (LES) with a Lagrangian-Eulerian modeling approach. The analysis demonstrates how the model improvements in the new framework provides a more detailed representation of physical complexities that are largely neglected in modern studies.     

RENEWAL OF BASIC LAWS AND PRINCIPLES FOR POLAR CONTINUUM THEORIES (Ⅰ)—MICROPOLAR CONTINUA

Based on the restudies of existing polar continuum theories rather complete systems of basic balance laws and equations for micropolar continuum theory are presented. In these new systems not only the additional angular momentum, surface moment and body moment produced by the linear momentum, surface force and body force, respectively, but also the additional velocity produced by the angular velocity are considered. The new coupled balance laws of linear momentum, angular momentum and energy are reestablished. From them the new coupled local and nonlocal balance equations are naturally derived. Via contrast it can be clearly seen that the new results are believed to be rather general and complete. Foundation items: the National Natural Science Foundation of China (10072024); the Research Foundation of Liaoning Education Committee (990111001) Biography: Dupai Tian-min (1931≈)     

Dynamics of shear aligning of nematic liquid crystal monodomains

The equations of linear and angular momentum for nematic liquid crystals have been described with Ericksen's transversely isotropic fluid [TIF] model and solved for start-up of shear flow at constant rate and varying initial alignment conditions. An analytical solution for the rotation provides predictions of the nematic director which closely agree with experimental results of Boudreau et al. (1999), supporting the validity of Ericksen's TIF model. The solution is limited to flows where the effects of director gradients are negligible. Received: 13 September 1999/Accepted: 24 January 2000     

Continuum theory for nematic liquid crystals

This paper presents a formulation of continuum theory for nematic liquid crystals based upon the balance laws for linear and angular momentum, that derives directly expressions for stress and couple stress in these transversely isotropic liquids. This approach therefore avoids the introduction of generalised forces or torques associated with the director describing the axis of transverse isotropy.     

Evolution of the balance equations in saturated thermoelastic porous media following abrupt simultaneous changes in pressure and temperature

A mathematical model is developed for saturated flow of a Newtonian fluid in a thermoelastic, homogeneous, isotropic porous medium domain under nonisothermal conditions. The model contains mass, momentum and energy balance equations. Both the momentum and energy balance equations have been developed to include a Forchheimer term which represents the interaction at the solid-fluid interface at high Reynolds numbers. The evolution of these equations, following an abrupt change in both fluid pressure and temperature, is presented. Using a dimensional analysis, four evolution periods are distinguished. At the very first instant, pressure, effective stress, and matrix temperature are found to be disturbed with no attenuation. During this stage, the temporal rate of pressure change is linearly proportional to that of the fluid temperature. In the second time period, nonlinear waves are formed in terms of solid deformation, fluid density, and velocities of phases. The equation describing heat transfer becomes parabolic. During the third evolution stage, the inertial and the dissipative terms are of equal order of magnitude. However, during the fourth time period, the fluid's inertial terms subside, reducing the fluid's momentum balance equation to the form of Darcy's law. During this period, we note that the body and surface forces on the solid phase are balanced, while mechanical work and heat conduction of the phases are reduced.     

A micromechanical model based on hypersingular integro-differential equations for analyzing micro-crazed interfaces between dissimilar elastic materials

The current work models a weak(soft) interface between two elastic materials as containing a periodic array of micro-crazes. The boundary conditions on the interfacial micro-crazes are formulated in terms of a system of hypersingular integro-differential equations with unknown functions given by the displacement jumps across opposite faces of the micro-crazes. Once the displacement jumps are obtained by approximately solving the integro-differential equations, the effective stiffness of the micro-crazed interface can be readily computed. The effective stiffness is an important quantity needed for expressing the interfacial conditions in the spring-like macro-model of soft interfaces. Specific case studies are conducted to gain physical insights into how the effective stiffness of the interface may be influenced by the details of the interfacial micro-crazes.     

The Eshelby stress tensor,angular momentum tensor and scaling flux in micropolar elasticity

The (static) energy-momentum tensor, angular momentum tensor and scaling flux vector of micropolar elasticity are derived within the framework of Noether’s theorem on variational principles. Certain balance (or broken conservation) laws of broken translational, rotational and dilatational symmetries are found including inhomogeneities, elastic anisotropy, body forces, body couples and dislocations and disclinations present. The non-conserved J-, L- and M-integrals of micropolar elasticity are derived and discussed. We gave explicit formulae for the configurational forces, moments and work terms.     

The evolution of Hooke's law due to texture development in FCC polycrystals

Initially isotropic aggregates of crystalline grains show a texture-induced anisotropy of both their inelastic and elastic behavior when submitted to large inelastic deformations. The latter, however, is normally neglected, although experiments as well as numerical simulations clearly show a strong alteration of the elastic properties for certain materials. The main purpose of the work is to formulate a phenomenological model for the evolution of the elastic properties of cubic crystal aggregates. The effective elastic properties are determined by orientation averages of the local elasticity tensors. Arithmetic, geometric, and harmonic averages are compared. It can be shown that for cubic crystal aggregates all of these averages depend on the same irreducible fourth-order tensor, which represents the purely anisotropic portion of the effective elasticity tensor. Coupled equations for the flow rule and the evolution of the anisotropic part of the elasticity tensor are formulated. The flow rule is based on an anisotropic norm of the stress deviator defined by means of the elastic anisotropy. In the evolution equation for the anisotropic part of the elasticity tensor the direction of the rate of change depends only on the inelastic rate of deformation. The evolution equation is derived according to the theory of isotropic tensor functions. The transition from an elastically isotropic initial state to a (path-dependent) final anisotropic state is discussed for polycrystalline copper. The predictions of the model are compared with micro–macro simulations based on the Taylor–Lin model and experimental data.     

Orientation instability of the layer of a nematic liquid crystal

The origin of periodic structures in a layer of a lyotropic nematic liquid crystal observed in the director (vector, describing the anisotropic properties of the medium) reorientation experiment is studied. Such perturbations with the wavevector perpendicular to the initial orientation can develop in a liquid crystal layer in the unstable equilibrium state when the director is parallel to the walls under the condition that its orthogonality to the boundary corresponds to the minimum anchoring energy. It is shown that the linear dependence of the domain period on the layer thickness observed experimentally can be theoretically described when the Frank orientation elasticity energy is considered in the most general form taking the divergence terms into account and the anchoring energy of orientation is small as compared with the bulk energy. A relation between the coefficient of the divergence terms (saddlesplay elastic constant) and two other coefficients in the Frank energy is obtained.     

An antisymmetric problem of a penny-shaped crack in a piezoelectric medium

Summary  An exact, three-dimensional analysis is developed for a penny-shaped crack in an infinite transversely isotropic piezoelectric medium. The crack is assumed to be parallel to the plane of isotropy, with its faces subjected to a couple of concentrated normal forces and a couple of point electric charges that are antisymmetric with respect to the crack plane. The fundamental solution of a concentrated force and a point charge acting on the surface of a piezoelectric half-space is employed to derive the integral equations for the general boundary value problem. For the above antisymmetric crack problem, complete expressions for the elastoelectric field are obtained. A numerical calculation is finally performed to show the piezoelectric effect in piezoelectric materials. It is noted here that the present analysis is an extension of Fabrikant's theory for elasticity. Received 30 August 1999; accepted for publication 1 March 2000     

RENEWAL OF BASIC LAWS AND PRINCIPLES FOR POLAR CON-TINUUM THEORIES (Ⅱ)—MICROMORPHIC CONTINUUM THEORY AND COUPLE STRESS THEORY

IntroductionThispaperisadirectcontinuationofRef.[1 ] .InitthecoupledconservationlawofenergypresentedinRef.[2 ]wasextendedandtherathercompletesystemsofbasicbalancelawsandequationsformicropolarcontinuumtheoryhavebeenconstitutedbycombiningtherenewedresultsandthetraditionalconservationlawsofmassandmicroinertiaandtheentropyinequality .Thepurposeofthispaperistorestablishthesystemsofbasicbalancelawsandequationsformicromorphiccontinuumtheoryandcouplestresstheoryviadirecttransitionsandreductionsfromth…     

Micromechanical analysis of volumetric growth in the context of open systems thermodynamics and configurational mechanics. Application to tumor growth

We adopt in this paper the physically and micromechanically motivated point of view that growth (resp. resorption) occurs as the expansion (resp. contraction) of initially small tissue elements distributed within a host surrounding matrix, due to the interfacial motion of their boundary. The interface motion is controlled by the availability of nutrients and mechanical driving forces resulting from the internal stresses that built in during the growth. A general extremum principle of the zero potential for open systems witnessing a change of their mass due to the diffusion of nutrients is constructed, considering the framework of open systems thermodynamics. We postulate that the shape of the tissue element evolves in such a way as to minimize the zero potential among all possible admissible shapes of the growing tissue elements. The resulting driving force for the motion of the interface sets a surface growth models at the scale of the growing tissue elements, and is conjugated to a driving force identified as the interfacial jump of the normal component of an energy momentum tensor, in line with Hadamard’s structure theorem. The balance laws associated with volumetric growth at the mesoscopic level result as the averaging of surface growth mechanisms occurring at the microscopic scale of the growing tissue elements. The average kinematics has been formulated in terms of the effective growth velocity gradient and elastic rate of deformation tensor, both functions of time. This formalism is exemplified by the simulation of the avascular growth of multicell spheroids in the presence of diffusion of nutrients, showing the respective influence of mechanical and chemical driving forces in relation to generation of internal stresses.     

Computing the force distribution on the surface of complex,deforming geometries using vortex methods and Brinkman penalization

The distribution of forces on the surface of complex, deforming geometries is an invaluable output of flow simulations. One particular example of such geometries involves self‐propelled swimmers. Surface forces can provide significant information about the flow field sensed by the swimmers and are difficult to obtain experimentally. At the same time, simulations of flow around complex, deforming shapes can be computationally prohibitive when body‐fitted grids are used. Alternatively, such simulations may use penalization techniques. Penalization methods rely on simple Cartesian grids to discretize the governing equations, which are enhanced by a penalty term to account for the boundary conditions. They have been shown to provide a robust estimation of mean quantities, such as drag and propulsion velocity, but the computation of surface force distribution remains a challenge. We present a method for determining flow‐induced forces on the surface of both rigid and deforming bodies, in simulations using remeshed vortex methods and Brinkman penalization. The pressure field is recovered from the velocity by solving a Poisson's equation using the Green's function approach, augmented with a fast multipole expansion and a tree‐code algorithm. The viscous forces are determined by evaluating the strain‐rate tensor on the surface of deforming bodies, and on a “lifted” surface in simulations involving rigid objects. We present results for benchmark flows demonstrating that we can obtain an accurate distribution of flow‐induced surface forces. The capabilities of our method are demonstrated using simulations of self‐propelled swimmers, where we obtain the pressure and shear distribution on their deforming surfaces.     

A rheological theory for liquid crystal thin films

A macroscopic rheological theory for compressible isothermal nematic liquid crystal films is developed and used to characterize the interfacial elastic, viscous, and viscoelastic material properties. The derived expression for the film stress tensor includes elastic and viscous components. The asymmetric film viscous stress tensor takes into account the nematic ordering and is given in terms of the film rate of deformation and the surface Jaumann derivative. The material function that describes the anisotropic viscoelasticity is the dynamic film tension, which includes the film tension and dilational viscosities. Viscous dissipation due to film compressibility is described by the anisotropic dilational viscosity. Three characteristic film shear viscosities are defined according to whether the nematic orientation is along the velocity direction, the velocity gradient, or the unit normal. In addition the dependence of the rheological functions on curvature and film thickness has been identified. The rheological theory provides a theoretical framework to future studies of thin liquid crystal film stability and hydrodynamics, and liquid crystal foam rheology. Received: 9 October 2000 Accepted: 6 April 2001