Simulation of viscoelastic fluid flows in complex geometry at high Weissenburg (Wi) number is still a challenging problem in computational rheology. In this thesis, parallel computing toolbox available in OpenFOAM has been analysed in details. The scalability of parallel viscoelastic flow solver has been critically evaluated under benchmark flow problems, including 2D and 3D 4:1 contraction flow, 2D flow past a cylinder with 50% blockage, using up to 4096 CPU cores and 55 million computational grids. Areas for further improvements in parallel computational rheology are discussed. A new monitoring and preserving molecular conformation method is proposed to overcome the unphysical artefact problem in simulation of the FENE-CD-JS model under benchmark flow problems. It greatly enhances the stability of parallel viscoelastic flow solver in simulation of high Wi number flows and, for the first time, successfully captures elastic turbulence in flow past a cylinder problem. A new constitutive model, named as FENE-CD2-JS model, is proposed to overcome the existing shortcomings of the original FENE dumbbell model. The model accounts for high order interactions between non-equilibrium polymer chain molecules and could reproduce the asymmetric oscillatory vortex dynamics in the 16:1 contraction flow geometry at high Wi number (up to 48) flow observed in the experiments. For the first time, the analysis of the spatial distribution of non-equilibrium polymer conformation, through the conformational tensor, in strong complex flow and the results of their power-law scaling are also presented.

In this study, instability and failure in complex fluids (Elastoviscoplastic fluids) is explored using the classic Considère (F˙ < 0) and stress curvature (σ¨ < 0) criteria. Employing the Saramito model, numerical simulation of the extensional protocol on non-Newtonian fluids is carried out. Validation is firstly performed (with a purely viscoelastic model) and in general found to be in agreement with previous works. Parameter variation of the Bingham number (Bi), capillary number (Ca) and extension rate (ε˙) is then undertaken. It is found out that for Oldroyd-B based fluids, the stress curvature condition almost always occurs from inception of the flow for all cases. Additionally, increasing surface tension has a stabilizing effect on the extending fluid when it is below a critical value, above which it aids breakup. Increasing the yield stress, though, delays the onset of instability, but reduces the final length of the extending filament. At mild to high extension rates, the Considère criterion and the extension at the maximum stress are suit-able indicators of the final extension at strain-to-break(εST B). Furthermore, the rate of the of necking instability till final breakup varies with the εST B at moderate to high ε˙. / I denna studie undersöks instabilitet och misslyckande i komplexa vätskor (Elastoviskoplas-tiska vätskor) med den klassiska Considère (F˙ < 0) och stresskurvatur (σ¨ < 0) kriterier. Genom att använda Saramito-modellen utförs numerisk simulering av det utökade protokol-let på icke-newtonska vätskor. Valideringen utförs först (med en rent viskoelastisk modell) och i allmänhet visar sig överensstämma med tidigare verk.Parametervariation av Bingham-numret (Bi), kapillärnummer (Ca) och förlängningshastighet (ε˙) genomförs sedan. Det har visat sig att för Oldroyd-B-baserade vätskor, uppträder stresskrökningstillståndet nästan alltid från början av flödet i alla fall. Dessutom har ökande ytspänningen stabiliserande effekt på den utsträckande vätskan när den är under ett kritiskt värde, över vilket den underlättar uppbrytning. En ökning av sträckgränsen fördröjer dock instabiliteten men minskar den slutliga längden på det utsträckta filamentet. Vid milda till höga utvidgningshastigheter är Considère-kriteriet och förlängningen vid maximal spänning lämpliga indikatorer för den slutliga förlängningen vid spänning till brott (εST B). Vidare varierar frekvensen av instabilitet i halsen till slutlig upplösning med εST B vid måttlig till hög ε˙.

Este trabalho tem como objetivo desenvolver um método numérico para simular escoamentos incompressíveis, isotérmicos, confinados ou com superfícies livres, de fuidos viscoelásticos governados pelos modelos integrais de Maxwell e K-BKZ (Kaye-Bernstein, Kearsley e Zapas). A técnica numérica apresentada é uma extensão do método GENSMAC (Tomé McKee - J. Comp. Phys., (110), pp 171--186, 1994 ) para a solução das equações de conservação, juntamente com as equações constitutivas integrais de Maxwell e K-BKZ. As equações governantes são resolvidas pelo método de diferenças finitas em uma malha deslocada. O tensor de Finger, B_t\'(t) é calculado com base nas idéias do método de campos de deformação (Peters et al. - J. Non-Newtonian Fluid Mech. (89), de maneira que não há a necessidade de seguir a trajetória da partícula de fuido para descrever a história de deformação da partícula. Uma abordagem diferente para a discretização do instante passado é utilizada e o tensor de Finger e o tensor das tensões são calculados utilizando um método de segunda ordem. A validação do método numérico descrito nesse trabalho foi feita utilizando o escoamento em um canal bidimensional e a solução numérica obtida para a velocidade e para as componentes de tensão com o modelo de Maxwell foram comparadas com as respectivas soluções analíticas no estado estacionário, mostrando excelente concordância. Os resultados numéricos para a simulação do escoamento em uma contração planar 4 : 1 mostraram bons resultados, tanto qualitativos quanto quantitativos, quando comparados com os resultados experimentais de Quinzani et al. ( J. Non-Newtonian Fluid Mech. (52), pp 1?36, 1994 ). Além disso, utilizando os modelos Maxwel e K-BKZ, o escoamento em uma contração planar 4 : 1 foi simulado para vários números de Weissenberg e os resultados obtidos estão de acordo com os encontrados na literatura. Resultados numéricos de escoamentos com superfícies livres modelados pelas equações integrais de Maxwell e K-BKZ são apresentados. Em particular, a simulação numérica do jato oscilante para diferentes números de Weissenberg e diferentes números de Reynolds é apresentada. / The aim of this work is to develop a numerical technique for simulating incompressible, isothermal, free surface (also con¯ned) viscoelastic flows of fuids governed by the integral models of Maxwell and K-BKZ (Kaye-Bernstein, Kearsley and Zapas). The numerical technique described herein is an extension of the GENSMAC method (Tome and McKee, J. Comput. Phys., 110, pp. 171-186, 1994) to the solution of the momentuum and mass conservation equations together with the integral constitutive Maxwell and K-BKZ equations. The governing equations are solved by the finite difference method on a staggered grid using a Marker-and-Cell approach. The fluid is represented by marker particles on the fluid surface only. This provides the visualization and location of the fluid free surface so that the free surface stress conditions can be applied. The Finger tensor Bt0(t) is computed using the ideias of the deformation fields method (Peters et al. J. Non-Newtonian Fluid Mech., 89, pp. 209-228, 2001) so that it is not necessary to track a fluid particle in order to calculate its deformation history. However, in this work modifcations to the deformation fields method are introduced: the past time is discretized using a different formula, the Finger tensor Bt0(x; t) is obtained by a second order method and the stress tensor ? (x; t) is computed by a second order quadrature formula. The numerical method presented in this work is validated by simulating the flow of a Maxwell fluid in a two-dimensional channel and the numerical solutions of the velocity and the stress components are compared with the respective analytic solutions providing a good agreement. Further, the flow through a 4:1 planar contraction of a specific fuid studied experimentally by Quinzani et al. (J. Non-Newtonian Fluid Mech., 52, pp. 1-36, 1994) was simulated and the numerical results were compared qualitatively and quantitatively with the experimental results and very good agreement was obtained. The Maxwell and the K-BKZ models were applied to simulate the 4:1 planar contraction problem using various Weissenberg numbers and the numerical results were in agreement with those published in the literature. Finally, numerical results of free surface flows using the Maxwell and K-BKZ integral constitutive equations are presented. In particular, the numerical simulation of jet buckling using several Weissenberg numbers and various Reynolds numbers are presented

Este trabalho tem como objetivo desenvolver um método numérico para simular escoamentos incompressíveis, isotérmicos, confinados ou com superfícies livres, de fuidos viscoelásticos governados pelos modelos integrais de Maxwell e K-BKZ (Kaye-Bernstein, Kearsley e Zapas). A técnica numérica apresentada é uma extensão do método GENSMAC (Tomé McKee - J. Comp. Phys., (110), pp 171--186, 1994 ) para a solução das equações de conservação, juntamente com as equações constitutivas integrais de Maxwell e K-BKZ. As equações governantes são resolvidas pelo método de diferenças finitas em uma malha deslocada. O tensor de Finger, B_t\'(t) é calculado com base nas idéias do método de campos de deformação (Peters et al. - J. Non-Newtonian Fluid Mech. (89), de maneira que não há a necessidade de seguir a trajetória da partícula de fuido para descrever a história de deformação da partícula. Uma abordagem diferente para a discretização do instante passado é utilizada e o tensor de Finger e o tensor das tensões são calculados utilizando um método de segunda ordem. A validação do método numérico descrito nesse trabalho foi feita utilizando o escoamento em um canal bidimensional e a solução numérica obtida para a velocidade e para as componentes de tensão com o modelo de Maxwell foram comparadas com as respectivas soluções analíticas no estado estacionário, mostrando excelente concordância. Os resultados numéricos para a simulação do escoamento em uma contração planar 4 : 1 mostraram bons resultados, tanto qualitativos quanto quantitativos, quando comparados com os resultados experimentais de Quinzani et al. ( J. Non-Newtonian Fluid Mech. (52), pp 1?36, 1994 ). Além disso, utilizando os modelos Maxwel e K-BKZ, o escoamento em uma contração planar 4 : 1 foi simulado para vários números de Weissenberg e os resultados obtidos estão de acordo com os encontrados na literatura. Resultados numéricos de escoamentos com superfícies livres modelados pelas equações integrais de Maxwell e K-BKZ são apresentados. Em particular, a simulação numérica do jato oscilante para diferentes números de Weissenberg e diferentes números de Reynolds é apresentada. / The aim of this work is to develop a numerical technique for simulating incompressible, isothermal, free surface (also con¯ned) viscoelastic flows of fuids governed by the integral models of Maxwell and K-BKZ (Kaye-Bernstein, Kearsley and Zapas). The numerical technique described herein is an extension of the GENSMAC method (Tome and McKee, J. Comput. Phys., 110, pp. 171-186, 1994) to the solution of the momentuum and mass conservation equations together with the integral constitutive Maxwell and K-BKZ equations. The governing equations are solved by the finite difference method on a staggered grid using a Marker-and-Cell approach. The fluid is represented by marker particles on the fluid surface only. This provides the visualization and location of the fluid free surface so that the free surface stress conditions can be applied. The Finger tensor Bt0(t) is computed using the ideias of the deformation fields method (Peters et al. J. Non-Newtonian Fluid Mech., 89, pp. 209-228, 2001) so that it is not necessary to track a fluid particle in order to calculate its deformation history. However, in this work modifcations to the deformation fields method are introduced: the past time is discretized using a different formula, the Finger tensor Bt0(x; t) is obtained by a second order method and the stress tensor ? (x; t) is computed by a second order quadrature formula. The numerical method presented in this work is validated by simulating the flow of a Maxwell fluid in a two-dimensional channel and the numerical solutions of the velocity and the stress components are compared with the respective analytic solutions providing a good agreement. Further, the flow through a 4:1 planar contraction of a specific fuid studied experimentally by Quinzani et al. (J. Non-Newtonian Fluid Mech., 52, pp. 1-36, 1994) was simulated and the numerical results were compared qualitatively and quantitatively with the experimental results and very good agreement was obtained. The Maxwell and the K-BKZ models were applied to simulate the 4:1 planar contraction problem using various Weissenberg numbers and the numerical results were in agreement with those published in the literature. Finally, numerical results of free surface flows using the Maxwell and K-BKZ integral constitutive equations are presented. In particular, the numerical simulation of jet buckling using several Weissenberg numbers and various Reynolds numbers are presented

The flow of polymer solutions in the high Elasticity number, El, regime in complex geometries may lead to strong viscoelastic behaviour and eventually become unstable as the Weissenberg number, Wi, is increased beyond a critical level. So far, the success of numerical simulations in predicting the highly non-linear behaviour of polymer solutions in complex flows has been limited. In this thesis, selected constitutive models are evaluated under the high El flow regime in the cross-slot and contraction benchmark flows using a numerical technique based on the finite volume method. The numerical technique is implemented within the OpenFOAM framework and thoroughly validated in the benchmark flow. A modification to the FENE dumbbell model based on the non-affine deformation of polymer solutions is proposed, which enabled the prediction of some non-linear material functions and also enhanced numerical stability, allowing a higher Wi to be attained. Asymmetric flow instability in the cross-slot flow has been studied. Time-dependent stability diagrams were constructed based on Wi and the strain, ε, both of which govern the stretching of a polymer chain. In the contraction flow, elastic instability is simulated for the first time in this geometry. Substantial time-dependent asymmetric flow patterns were predicted as seen in experiments. The effect of the contraction ratio is investigated through a stability diagram. Three-dimensional finite element simulations were also carried out to study the effect of the aspect ratio in the contraction flow of a Phan-Thien-Tanner fluid. The simulations suggest that a lip vortex mechanism is a signature for the onset of strong viscoelastic behaviour.