Kinetics of thermally induced swelling of hydrogels

We present a continuum model for thermally induced volume transitions in stimulus–responsive hydrogels (SRHs). The framework views the transition as proceeding via the motion of a sharp interface separating swollen and collapsed phases of the underlying polymer network. In addition to bulk and interfacial force and energy balances, our model imposes an interfacial normal configurational force balance. To account for the large volume changes exhibited by SRHs during actuation, the governing equations are developed in the setting of finite-strain kinematics. The numerical approximations to the coupled thermomechanical equations are obtained with an extended finite element/level-set method. The solution strategy involves a non-standard operator split and a simplified version of the level-set update. A number of representative problems are considered to investigate the model and compare its predictions to experimental observations. In particular, we consider the thermally induced swelling of spherical and cylindrical specimens. The stability of the interface evolution is also examined.     

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.     

The role of the configurational force balance in the nonequilibrium epitaxy of films

We discuss the epitaxial growth of an elastic film, allowing for stress and diffusion within the film surface as well as nonequilibrium interactions between the film and the vapor. Our approach, which relies on recent ideas concerning configurational forces, is based on: (i) standard (Newtonian) balance laws for forces and moments together with an independent balance law for configurational forces; (ii) atomic balances, one for each species of mobile atoms; (iii) a mechanical version of the second law that accounts for temporal changes in free energy, energy flows due to atomic transport, and power expended by both standard and configurational forces; (iv) thermodynamically consistent constitutive relations for the film surface and for the interaction between the surface and the vapor environment. The normal component of the configurational force balance at the surface represents a generalization, to a dynamical context involving dissipation, of a condition that would arise in equilibrium by considering variations of the total free energy with respect to the configuration of the film surface. Our final results consist of partial differential equations that govern the evolution of the film surface.     

Rippling and a phase-transforming mesoscopic model for multiwalled carbon nanotubes

We propose to model thick multiwalled carbon nanotubes as beams with non-convex curvature energy. Such models develop stressed phase mixtures composed of smoothly bent sections and rippled sections. This model is motivated by experimental observations and large-scale atomistic-based simulations. The model is analyzed, validated against large-scale simulations, and exercised in examples of interest. It is shown that modelling MWCNTs as linear elastic beams can result in poor approximations that overestimate the elastic restoring force considerably, particularly for thick tubes. In contrast, the proposed model produces very accurate predictions both of the restoring force and of the phase pattern. The size effect in the bending response of MWCNTs is also discussed.     

A phase field model for failure in interconnect lines due to coupled diffusion mechanisms

We describe a diffuse interface, or phase field model for simulating electromigration and stress-induced void evolution and growth in interconnect lines. Microstructural evolution is tracked by defining an order parameter, which takes on distinct uniform values within solid material and voids, and varying rapidly from one to the other over narrow interfacial layers associated with the void surfaces. The order parameter is governed by a form of the Cahn-Hilliard equation. An asymptotic analysis demonstrates that the zero contour of order parameter tracks the motion of a void evolving by coupled surface and lattice diffusion, driven by stress, electron wind and vacancy concentration gradients. Efficient finite element schemes are described to solve the modified Cahn-Hilliard equation, as well as the equations associated with the accompanying mechanical, electrical and bulk diffusion problems. The accuracy and convergence of the numerical scheme is investigated by comparing results to known analytical solutions. The method is applied to solve various problems involving void growth and evolution in representative interconnect geometries.     

Modeling and Simulation of Microbial Enhanced Oil Recovery Including Interfacial Area

The focus of this paper is the derivation of a nonstandard model for microbial enhanced oil recovery (MEOR) that includes the interfacial area (IFA) between oil and water. We consider the continuity equations for water and oil, a balance equation for the oil–water interfacial area, and advective–dispersive transport equations for bacteria, nutrients, and biosurfactants. Surfactants lower the interfacial tension (IFT), which improves oil recovery. Therefore, the parametrizations of the IFT reduction and residual oil saturation are included as a function of the surfactant concentration in the model. We consider for the first time in context of MEOR, the role of IFA in enhanced oil recovery. The motivation to include the IFA is to model the hysteresis in the capillary pressure–saturation relationship in a physically based manner, to include the effects of observed bacteria migration toward the oil–water interface and the production of biosurfactants at the oil–water interface. A comprehensive 2D implementation based on two-point flux approximation and backward Euler is proposed. An efficient and robust linearization scheme is used to solve the nonlinear systems at each time step. Illustrative numerical simulations are presented. The differences in the oil recovery profiles obtained with and without IFA are discussed. The presented model can also be used to design new experiments toward a better understanding and eventually optimization of MEOR.     

Homogenization of intergranular fracture towards a transient gradient damage model

This paper focuses on the intergranular fracture of polycrystalline materials, where a detailed model at the meso-scale is translated onto the macro-level through a proposed homogenization theory. The bottom-up strategy involves the introduction of an additional macro-kinematic field to characterize the average displacement jump within the unit cell. Together with the standard macro-strain field, the underlying processes are propagated onto the macro-scale by imposing the equivalence of power and energy at the two scales. The set of macro-governing equations and constitutive relations are next extracted naturally as per standard thermodynamics procedure. The resulting homogenized microforce balance recovers the so-called ‘implicit’ gradient expression with a transient nonlocal interaction. The homogenized gradient damage model is shown to fully regularize the softening behavior, i.e. the structural response is made mesh-independent, with the damage strain correctly localizing into a macroscopic crack, hence resolving the spurious damage growth observed in many conventional gradient damage models. Furthermore, the predictive capability of the homogenized model is demonstrated by benchmarking its solutions against reference meso-solutions, where a good match is obtained with minimal calibrations, for two different grain sizes.     

Theory of interfacial dynamics of nematic polymers

 The interfacial momentum and torque balance equations for deforming interfaces between nematic polymers and isotropic viscous fluids are derived and analyzed with respect to shape selection and interfacial nematic ordering. It is found that the interfacial momentum balance equation for nematic interfaces involves bending forces that act normal to the interface, and that interfacial pressure jumps may exist even for planar surfaces. In addition tangential forces on nematic interfaces arise in the presence of surface gradients of the tensor order parameter. The torque balance equation shows that couple stress jumps are balanced by the surface molecular field. The interfacial balance equations are shown to be coupled such that nematic ordering depends on shape and vice versa. The governing dimensionless numbers for deforming nematic polymer interfaces are identified and the limiting regimes are discussed in reference to related experimental data. It is found that the ratio of Frank elasticity to surface anchoring controls whether the surface tensor order parameter deviates from its preferred equilibrium value. Whether the shape is affected, depends on the relative magnitudes of the isotropic surface tension, Frank bulk elasticity, and anchoring energy, and capillary number. Received: 16 April 1999/Accepted: 19 August 1999     

A Continuum Theory of Multispecies Thin Solid Film Growth by Chemical Vapor Deposition

A continuum theory for the chemical vapor deposition of thin solid films is proposed, in which a flowing, chemically reacting, gaseous mixture is coupled to the bulk of a growing thin film via the equations that govern the morphological evolution of the interface separating them. The vapor-film interface is viewed as a surface of zero thickness capable of sustaining mass and endowed with thermodynamic variables that account for its distinct structure. We consider situations in which species diffusion and heat conduction occur in all three phases (vapor, bulk and surface), with the former mechanism augmented by the convective transport of particles in the gas. Special attention is given to the chemical reactions that occur both in the vapor and on the film surface. Ours is a conceptual framework based on conservation laws for chemical species, momentum and energy, together with a separate balance of configurational forces. These balances are supplemented by an appropriate version of the second law which is used to develop suitable constitutive relations for each of the phases. In particular, we investigate the case of an elastic film, deposited on a rigid substrate and in contact with a reacting, multispecies, ideal vapor, whose surface behaves like an anisotropic, chemically reactive, multicomponent, ideal lattice gas. In addition to recovering the standard equations that describe the behavior of the gas and film phases, we derive the coupled PDE's that govern the interfacial morphological, chemical, and thermal evolution. In particular, the constitutively augmented interfacial configurational force balance provides a “kinetic relation” linking the thermodynamic “driving force” at the film surface to the growth rate. The special cases of (i) negligible interfacial species densities, and (ii) local (mechanical) equilibrium of both multi- and single-species films are investigated.     

An integrated smoothed particle hydrodynamics model for complex interfacial flows with large density ratios

In this paper, an integrated smoothed particle hydrodynamics (SPH) model for complex interfacial flows with large density ratios is developed. The discrete continuity equation and acceleration equation are obtained by considering the time derivative of the volume of particle and Eckart's continuum Lagrangian equation. A continuum surface force model is used to meet the fact that surface force may not be distributed uniformly on each side of the interface. An improved boundary condition is imposed to model wall free-slip and no-slip condition for interfacial flows with large density ratios. Particle shifting algorithm (PSA) is added for interfacial flows by imposing the normal correction near the interface, called as Interface-PSA. Then four representative numerical examples, including droplet deformation, Rayleigh-Taylor instability, dam breaking, and bubble rising, are presented and compared well with reference data. It is demonstrated that inherent interfacial flow physics can be well captured, including surface tension and the dynamic evolution of the complex interfaces.     

Thermomechanics of the interface between a body and its environment

We formulate integral statements of force balance, energy balance, and entropy imbalance for an interface between a body and its environment. These statements account for interfacial energy, entropy, and stress but neglect the inertia of the interface. Our final results consist of boundary conditions describing thermomechanical interactions between the body and its environment. In their most general forms, these results are partial differential equations that account for dissipation and encompass as special cases Navier’s slip law, Newton’s law of cooling, and Kirchhoff’s law of radiation. When dissipation is neglected, our results reduce to the well-known zero-slip, free-surface, zero-shear, prescribed temperature, and flux-free conditions. Dedicated to James K. Knowles: teacher, colleague, friend     

Computational modeling of surface phenomena in soft-wet materials

We consider the problem of extracting tribological information from experimental observations of contact with soft-wet materials. Particular attention is placed on simulating the response of two rotating cylinders of soft specimens placed in frictional contact, with a variable coefficient of friction dependent on the relative sliding velocity. The bulk behavior is modeled by means of a finite deformation viscoelasticity formulation, with constitutive parameters taken to be representative of hydrogels. We focus on the modeling of the surface behavior and employ a mortar-finite element contact formulation. Through a series of numerical studies, we demonstrate the strong sensitivity of the results to the choice of interfacial constitutive parameters. The difficulties of extracting such parameters using only experimental data and approximate analytical expressions are also examined.     

气体辅助注射成型气体穿透界面计算模型研究

气体辅助注射成型由于其显著的优越性得到了迅速地推广应用，对气辅成型过程的计算机模拟成为当前研究的热点课题。针对气辅成型充填模拟的关键问题－气体穿透界面的求解，首次提出了采用匹配渐近展开法求解气体穿透厚度的计算模型，初步的模拟计算获得了与实验一致的结果。     

Interfacial tension reduction in PBT/PE/clay nanocomposite

We investigated the effect of organically modified nanoclay (organoclay) on immiscible polymer blends [polybutylene terephthalate (PBT)/polyethylene (PE)] with a special focus on the role of clay as a compatibilizer. When organoclay (Nanofil 919; Sud-Chemie, Inc.) is added to the blend, the clay first locates at the interface and then selectively locates in the PBT phase due to its affinity with PBT. This results in effective size reduction and narrowed size distribution of the dispersed phase. However, with a small amount of organoclay, it is observed that the clay locates at the interface regardless of its affinity for a specific component to minimize the chemical potential. The interfacial tension change of the blend with the addition of organoclay was quantitatively predicted from extensional force measurement. When the blend is subjected to an extension, the interfacial tension functions as a resistance against drop deformation. When we added organoclay to the blend, the extensional force was significantly reduced, which means that the contribution of the interfacial tension to the total force is reduced. For a 10/90 PBT/PE blend, the interfacial tension was reduced from 5.76 to 0.14 cN m⁻¹ when 1 wt% of organoclay was added. This interfacial tension reduction arises from the localization of the organoclay at the interface and its nonhomogeneous distribution along the interface, suppressing the coalescence between the droplets, which is a role of a compatibilizer. Conclusively, the immiscible polymer blends can be compatibilized with organoclay. The organoclay changes the blend morphology by interfacial tension reduction due to the localization of the organoclay at the interface and by the viscosity ratio change due to the selective localization by its affinity to a specific component in the blend.     

Selective withdrawal of polymer solutions: Computations

This paper reports numerical simulations of selective withdrawal of Newtonian and polymeric liquids, and complements the experimental study reported in the accompanying paper (Zhou and Feng [2]). We use finite elements to solve the Navier–Stokes and constitutive equations in the liquid on an adaptively refined unstructured grid, with an arbitrary Lagrangian–Eulerian scheme to track its free surface. The rheology of the viscoelastic liquids are modeled by the Oldroyd-B and Giesekus equations, and the physical and geometric parameters are matched with those in the experiments. The computed interfacial deformation is in general agreement with the experimental observations. In particular, the critical condition for interfacial rupture is predicted to quantitative accuracy. Furthermore, we combine the numerical and experimental data to explore the potential of selective withdrawal as an extensional rheometer. For Newtonian fluids, the measured steady elongational viscosity is within 47% of the actual value, apparently with better accuracy than other methods applicable to low-viscosity liquids. For polymer solutions, an estimated maximum error of 300% compares favorably with prior measurements.     

Infiltration of Salt Solute in Homogeneous and Saturated Porous Media – An Analytical Solution Evaluated by Numerical Simulations

In many cases various land disposal activities (e.g. infiltration, injection wells) constitute an important potential source of groundwater contamination. Using a 2D physical model, the behaviour of the infiltration of a salt solute, locally injected in a homogeneous and saturated porous medium, has been analysed. Under various experimental conditions (density effects, injection flow rate) the salt solute penetrates the porous media and leads to a steady-state regime inside the mixing zone. By using experimental observations, the basic equations describing the flow and transport phenomena can be simplified and an analytical solution obtained. Its validity is subject to numerical verification. The numerical model, based on the development of the mass balance equation expressed by its conservative form, uses a combination of the mixed hybrid finite element (MHFE) and discontinuous finite element (DFE) methods. The efficiency of this numerical model was previously verified on standard benchmarks, for example Elder's problem and Henry's problem. In the first step, the qualitative good agreement between the experimental and numerical results enabled us to use the numerical model in order to verify some hypotheses resulting from visual observations. Thus, the numerical results reveal the existence of a steady-state regime inside the mixing zones. Nevertheless, both its vertical and longitudinal extensions are less than those observed in the physical model. In the second step, the numerical results enable to establish the validity domain as well as the accuracy of the proposed analytical solution.     

Some issues related to the modeling of interfacial areas in gas–liquid flows I. The conceptual issues

Two-phase flow modeling has been under constant development for the past forty years. Actually there exists a hierarchy of models which extends from the homogeneous model valid for two-phase flows where the phases are strongly coupled to the two-fluid model valid for two-phase flows where the phases are a priori weakly coupled. However the latter model has been used extensively in computer codes because of its potential in handling many different physical situations.The two-fluid model is based on the balance equations for mass, momentum and energy, averaged in a certain sense and expressed for each phase and for the interface between the phases. The difficulty in using the two-fluid model stems from the closure relations needed to arrive at a complete set of partial differential equations describing the flow. These closure relations should supply the information lost during the averaging of the balance equations and should specify in particular the interactions of mass, momentum and energy between the phases. Another requirement for the interaction terms is that they should satisfy the interfacial balance equations. Some of these terms such as the added mass term or the lift force term do not depend on the interfacial area but some others do, such as the mass transfer term, the drag term or the heat flux term. It is then necessary to model the interfacial area in order to evaluate the corresponding fluxes. Another benefit resulting from the modeling of the interfacial area would be to replace the usual static flow pattern maps which specify the flow configuration by a dynamic follow-up of the flow pattern. All these reasons explain why so much effort has been put during the past twenty years on the modeling and measurement of the interfacial area in two-phase flows.This article contains two parts. The first one deals with the conceptual issues and has the following objectives:

1.
to give precise definitions of the interfacial area concentrations;
2.
to explain the origin of the interfacial area concentration transport equation suggested by M. Ishii in 1975;
3.
to explain some paradoxical behaviors encountered when calculating the interfacial area concentration transport velocity.

     

Nonlinear Parameter Identification of a Mechanical Interface Based on Primary Wave Scattering

We study stress-wave propagation in an impulsively forced split Hopkinson bar system incorporating a threaded interface. We first consider only primary transmission and reflection and reduce the problem to a first-order, strongly nonlinear ordinary differential equation governing the displacement across the interface, called the primary-pulse model. The interface is modeled as an adjusted-Iwan element, which is characterized by matching experimental and numerical eigenfrequencies as well as primary pulse amplitudes. We find that the adjusted-Iwan element parameters are dependent on preload and impact velocity (input force). A high-order finite element model paired with the identified adjusted-Iwan element is used to simulate multiple transmissions and reflections across the interface. We find that the finite element simulation reproduces the experimental results in both the wavelet and Fourier domains, validating the identification method. Our findings demonstrate that the primary-pulse model can be used for experimental parameter identification of nonlinear interfaces in waveguides.     

Scale-dependent Macroscopic Balance Equations Governing Transport Through Porous Media: Theory and Observations

A theory is developed providing a rational framework for spatial scale- dependent fluid’s flow and heat transfer, and mass of a component migrating with it through porous media. Introducing the assumption of a non-Brownian type motion and referring to asymptotic expansion in powers of a small defined parameter, we develop a novel approach associated with macroscopic balance equations obtained by averaging over a Representative Elementary Volume (REV). We prove that these equations can be decomposed into a primary part that refers to the REV length scale and a secondary part valid at a length scale smaller than that of the corresponding REV length. Further to our previous development, we obtain two general forms of the primary and secondary macroscopic balance equations. One is based on the assumption that the advective flux of the extensive quantity is dominant over that of the dispersive flux, whereas the other disregards this assumption. Moreover we also introduce the primary and secondary macroscopic forms for the fluid heat- transfer equation. Considering a Newtonian fluid, the resulting primary Navier–Stokes equation can vary from a nonlinear wave equation to a drag-dominant equation at the fluid–solid interface (Darcy’s law). The secondary momentum balance equation describes a wave equation governing the concurrent propagation of the intensive momentum and the dispersive momentum flux, deviating from their corresponding average terms. The primary macroscopic fluid heat-transfer equation accounts for advective and dispersive heat fluxes and the secondary macroscopic heat-transfer equation involves the simultaneous advection of heat deviating from its corresponding intensive average quantity. The primary macroscopic solute mass balance equation accounts for advection and hydrodynamic dispersion. The secondary macroscopic component mass balance equation is in the form of pure advection governing migration of the deviation from the average component concentration. At this stage, we focus on establishing the viability of the developed theory. We do this by arguing that field observations of motion at small spatial scales are coherent with the hyperbolic characteristics of the secondary balance equations. Field observations under natural gradient flow conditions show excessive high concentration (average of 50 mg/L) of colloids under land irrigated by sewage effluents. We argue that this displacement of condensed colloidal parcels manifests the theoretical findings for the smaller spatial scale. Further evidence show the accumulation of particles moving behind the front of an emitted shockwave. We consider this as an experimental proof reinforcing the argument that colloidal migration is subject to the action of a shockwave in the fluid and pure advection transport, governed by the respective suggested hyperbolic macroscopic balance equations of fluid momentum and component mass at the smaller spatial scale.