Publications

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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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Polyurethane is a complex multiphase material that evolves from a viscous liquid to a system of percolating bubbles, which are created via a CO2 generating reaction. The continuous phase polymerizes to a solid during the foaming process generating heat. Foams introduced into a mold increase their volume up to tenfold, and the dynamics of the expansion process may lead to voids and will produce gradients in density and degree of polymerization. These inhomogeneities can lead to structural stability issues upon aging. For instance, structural components in weapon systems have been shown to change shape as they age depending on their molding history, which can threaten critical tolerances. The purpose of this project is to develop a Cradle-to-Grave multiphysics model, which allows us to predict the material properties of foam from its birth through aging in the stockpile, where its dimensional stability is important.

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We are studying PMDI polyurethane with a fast catalyst, such that filling and polymerization occur simultaneously. The foam is over-packed to tw ice or more of its free rise density to reach the density of interest. Our approach is to co mbine model development closely with experiments to discover new physics, to parameterize models and to validate the models once they have been developed. The model must be able to repres ent the expansion, filling, curing, and final foam properties. PMDI is chemically blown foam, wh ere carbon dioxide is pr oduced via the reaction of water and isocyanate. The isocyanate also re acts with polyol in a competing reaction, which produces the polymer. A new kinetic model is developed and implemented, which follows a simplified mathematical formalism that decouple s these two reactions. The model predicts the polymerization reaction via condensation chemis try, where vitrification and glass transition temperature evolution must be included to correctly predict this quantity. The foam gas generation kinetics are determined by tracking the molar concentration of both water and carbon dioxide. Understanding the therma l history and loads on the foam due to exothermicity and oven heating is very important to the results, since the kinetics and ma terial properties are all very sensitive to temperature. The conservation eq uations, including the e quations of motion, an energy balance, and thr ee rate equations are solved via a stabilized finite element method. We assume generalized-Newtonian rheology that is dependent on the cure, gas fraction, and temperature. The conservation equations are comb ined with a level set method to determine the location of the free surface over time. Results from the model are compared to experimental flow visualization data and post-te st CT data for the density. Seve ral geometries are investigated including a mock encapsulation part, two configur ations of a mock stru ctural 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. Thoughts on m odel improvements are also discussed.

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Multilayer coextrusion is applied to produce a tape containing layers of alternating electrical properties to demonstrate the potential for using coextrusion to manufacture capacitors. To obtain the desired properties, we develop two filled polymer systems, one for conductive layers and one for dielectric layers. We describe numerical models used to help determine the material and processing parameters that impact processing and layer stability. These models help quantify the critical ratios of densities and viscosities of the two layers to maintain stable layers, as well as the effect of increasing the flow rate of one of the two materials. The conducting polymer is based on polystyrene filled with a blend of low-melting-point eutectic metal and nickel particulate filler, as described by Mrozek et al. (2010). The appropriate concentrations of fillers are determined by balancing measured conductivity with processability in a twin screw extruder. Based on results of the numerical models and estimates of the viscosity of emulsions and suspensions, a dielectric layer composed of polystyrene filled with barium titanate is formulated. Despite the fact that the density of the dielectric filler is less than the metallic filler of the conductive phase, as well as rheological measurements that later showed that the dielectric formulation is not an ideal match to the viscosity of the conductive material, the two materials can be successfully coextruded if the flow rates of the two materials are not identical. A measurable capacitance of the layered structure is obtained.

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Pendant bubble and drop devices are invaluable tools in understanding surfactant behavior at fluid-fluid interfaces. The simple instrumentation and analysis are used widely to determine adsorption isotherms, transport parameters, and interfacial rheology. However, much of the analysis performed is developed for planar interfaces. The application of a planar analysis to drops and bubbles (curved interfaces) can lead to erroneous and unphysical results. We revisit this analysis for a well-studied surfactant system at air-water interfaces over a wide range of curvatures as applied to both expansion/contraction experiments and interfacial elasticity measurements. The impact of curvature and transport on measured properties is quantified and compared to other scaling relationships in the literature. The results provide tools to design interfacial experiments for accurate determination of isotherm, transport and elastic properties.