Publications

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Previous studies have demonstrated the benefits of the log-conformation formulation to model viscoelastic fluids; it increases stability at high Weissenberg numbers and ensures that the conformation tensor remains positive-definite. Many studies have applied the log-conformation tensor formulation to benchmark cases; however, relatively few studies investigate using the formulation on more complex flows. In this paper, we extend the log-conformation formulation to the manufacturing-relevant flow of blade coating. We first verify the log-conformation formulation on the benchmark problem of flow past a cylinder using the finite element method, and then apply it to the blade-coating process, in which a viscoelastic fluid entrained by a moving substrate passes under a blade at a constant web speed. We investigate various rheological effects and the resulting film thickness for the blade-coating problem, and compare the results from the log-conformation formulation to those of the original stress formulation. We show that the log-conformation formulation agrees well with other established methods, and also increases the maximum achievable web speed in the blade-coating problem.

When the core is breached during a severe nuclear accident, a molten mixture of nuclear fuel, cladding, and structural supports is discharged from the reactor vessel. This molten mixture of ceramic and metal is often referred to as “corium”. Predicting the flow and solidification of corium poses challenges for numerical models due to the presence of large Peclet numbers when convective transport dominates the physics. Here, we utilize a control volume finite-element method (CVEM) discretization to stabilize the advection dominated flow and heat transport. This CVFEM approach is coupled with the conformal decomposition finite-element method (CDFEM), which tracks the corium/air interface on an existing background mesh. CDFEM is a sharp-interface method, allowing the direct discretization of the corium front. This CVFEM-CDFEM approach is used to model the spreading of molten corium in both two- and three-dimensions. The CVFEM approach is briefly motivated in a comparison with a streamwise upwind/Petrov-Galerkin (SUPG) stabilized finite-element method, which was not able to suppress spurious temperature oscillations in the simulations. Our model is compared directly with the FARO L26 corium spreading experiments and with previous numerical simulations, showing both quantitative and qualitative agreement with those studies.

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The biotransport of the intravascular nanoparticle (NP) is influenced by both the complex cellular flow environment and the NP characteristics. Being able to computationally simulate such intricate transport phenomenon with high efficiency is of far-reaching significance to the development of nanotherapeutics, yet challenging due to large length-scale discrepancies between NP and red blood cell (RBC) as well as the complexity of nanoscale particle dynamics. Recently, a lattice-Boltzmann (LB) based multiscale simulation method has been developed to capture both NP–scale and cell–level transport phenomenon at high efficiency. The basic components of this method include the LB treatment for the fluid phase, a spectrin-link method for RBCs, and a Langevin dynamics (LD) approach to capturing the motion of the suspended NPs. Comprehensive two-way coupling schemes are established to capture accurate interactions between each component. The accuracy and robustness of the LB–LD coupling method are demonstrated through the relaxation of a single NP with initial momentum and self-diffusion of NPs. This approach is then applied to study the migration of NPs in micro-vessels under physiological conditions. It is shown that Brownian motion is most significant for the NP distribution in 20μm venules. For 1 ∼ 100 nm particles, the Brownian diffusion is the dominant radial diffusive mechanism compared to the RBC-enhanced diffusion. For ∼ 500 nm particles, the Brownian diffusion and RBC-enhanced diffusion are comparable drivers for the particle radial diffusion process.

In this report, we investigate how manufacturing conditions result in the warpage of moderate density PMDI polyurethane foam (12-50 lb/ft³) when they are released from a mold. We have developed a multiphysics modeling framework to simulate the manufacturing process including resin injection, foaming and mold filling, gelation of the matrix, elevated cure, vitrification, cool down, and demolding. We have implemented this framework within the Sierra Mechanics Finite Element Code Suite. We couple Aria for flow, energy conservation, and foaming/curing kinetics with Adagio for the nonlinear viscoelastic solid response in a multi-staged simulation process flow. We calibrate a model for the PMDI-10S (10 lb/ft³ free rise foam) through a suite of characterization data presented here to calibrate the solid cure behavior of the foam. The model is then used and compared to a benchmark experiment, the manufacturing and warpage over 1 year of a 10 cm by 10 cm by 2.5 cm foam "staple". This component features both slender and thick regions that warp considerably differently over time. Qualitative agreement between the model and the experiment is achieved but quantitative accuracy is not.

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Polyurethane foams are used widely for encapsulation and structural purposes because they are inexpensive, straightforward to process, amenable to a wide range of density variations (1 lb/ft3 - 50 lb/ft3), and able to fill complex molds quickly and effectively. Computational model of the filling and curing process are needed to reduce defects such as voids, out-of-specification density, density gradients, foam decomposition from high temperatures due to exotherms, and incomplete filling. This paper details the development of a computational fluid dynamics model of a moderate density PMDI structural foam, PMDI-10. PMDI is an isocyanate-based polyurethane foam, which is chemically blown with water. The polyol reacts with isocyanate to produces the polymer. PMDI- 10 is catalyzed giving it a short pot life: it foams and polymerizes to a solid within 5 minutes during normal processing. To achieve a higher density, the foam is over-packed to twice or more of its free rise density of 10 lb/ft3. The goal for modeling is to represent the expansion, filling of molds, and the polymerization of the foam. This will be used to reduce defects, optimize the mold design, troubleshoot the processed, and predict the final foam properties. A homogenized continuum model foaming and curing was developed based on reaction kinetics, documented in a recent paper; it uses a simplified mathematical formalism that decouples these two reactions. The chemo-rheology of PMDI is measured experimentally and fit to a generalized- Newtonian viscosity model that is dependent on the extent of cure, gas fraction, and temperature. The conservation equations, including the equations of motion, an energy balance, and three rate equations are solved via a stabilized finite element method. The equations are combined with a level set method to determine the location of the foam-gas interface as it evolves to fill the mold. Understanding the thermal history and loads on the foam due to exothermicity and oven curing is very important to the results, since the kinetics, viscosity, and other material properties are all sensitive to temperature. Results from the model are compared to experimental flow visualization data and post-test X-ray computed tomography (CT) data for the density. Several geometries are investigated including two configurations of a mock structural part and a bar geometry to specifically test the density model. We have found that the model predicts both average density and filling profiles well. However, it under predicts density gradients, especially in the gravity direction. Further model improvements are also discussed for future work.

We generate a wide range of models of proppant-packed fractures using discrete element simulations, and measure fracture conductivity using finite element flow simulations. This allows for a controlled computational study of proppant structure and its relationship to fracture conductivity and stress in the proppant pack. For homogeneous multi-layered packings, we observe the expected increase in fracture conductivity with increasing fracture aperture, while the stress on the proppant pack remains nearly constant. This is consistent with the expected behavior in conventional proppant-packed fractures, but the present work offers a novel quantitative analysis with an explicit geometric representation of the proppant particles. In single-layered packings (i.e. proppant monolayers), there is a drastic increase in fracture conductivity as the proppant volume fraction decreases and open flow channels form. However, this also corresponds to a sharp increase in the mechanical stress on the proppant pack, as measured by the maximum normal stress relative to the side crushing strength of typical proppant particles. We also generate a variety of computational geometries that resemble highly heterogeneous proppant packings hypothesized to form during channel fracturing. In some cases, these heterogeneous packings show drastic improvements in conductivity with only moderate increase in the stress on the proppant particles, suggesting that in certain applications these structures are indeed optimal. We also compare our computer-generated structures to micro computed tomography imaging of a manually fractured laboratory-scale shale specimen, and find reasonable agreement in the geometric characteristics.

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Kinetic models have been developed to understand the manufacturing of polymeric foams, which evolve from low viscosity Newtonian liquids, to bubbly liquids, finally producing solid foam. Closed-form kinetics are formulated and parameterized for PMDI-10, a fast curing polyurethane, including polymerization and foaming. PMDI-10 is chemically blown, where water and isocyanate react to form carbon dioxide. The isocyanate reacts with polyol in a competing reaction, producing polymer. Our approach is unique, although it builds on our previous work and the polymerization literature. This kinetic model follows a simplified mathematical formalism that decouples foaming and curing, including an evolving glass transition temperature to represent vitrification. This approach is based on IR, DSC, and volume evolution data, where we observed that the isocyanate is always in excess and does not affect the kinetics. The kinetics are suitable for implementation into a computational fluid dynamics framework, which will be explored in subsequent articles. © 2017 American Institute of Chemical Engineers AIChE J, 63: 2945–2957, 2017.

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