Publications

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The goal of this LDRD involves development of a system dynamics model to understand the interdependencies between water resource availability and water needs for production of biofuels. Specifically, this model focuses on availability and feasibility of non-traditional water sources from dairy wastewater, produced water from crude oil production and from coal-bed methane gas extraction for the production of algal-based biofuel. The conceptual simulation framework and historical data are based on two locales within New Mexico, the San Juan basin in the northwest and the Permian basin in the southeast, where oil and gas drilling have increased considerably in the last ten years. The overall water balance ignores both transportation options and water chemistry and is broken down by county level. The resulting model contains an algal growth module, a dairy module, an oil production module, and a gas production module. A user interface is also created for controlling the adjustable parameters in the model. Our preliminary investigation indicates a cyclical demand for non-fresh water due to the cyclical nature of algal biomass production and crop evapotranspiration. The wastewater from the dairy industry is not a feasible non-fresh water source because the agricultural water demand for cow's dry feed far exceeds the amount generated at the dairy. The uncertainty associated with the water demand for cow's dry matter intake is the greatest in this model. The oil- and gas-produced water, ignoring the quality, provides ample supply for water demand in algal biomass production. There remains work to address technical challenges associated with coupling the appropriate non-fresh water source to the local demand.

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This paper presents continuum simulations of viscous polymer flow during nanoimprint lithography (NIL) for embossing tools having irregular spacings and sizes. Simulations varied non-uniform embossing tool geometry to distinguish geometric quantities governing cavity filling order, polymer peak deformation, and global mold filling times. A characteristic NIL velocity predicts cavity filling order. In general, small cavities fill more quickly than large cavities, while cavity spacing modulates polymer deformation mode. Individual cavity size, not total filling volume, dominates replication time, with large differences in individual cavity size resulting in non-uniform, squeeze flow filling. High density features can be modeled as a solid indenter in squeeze flow to accurately predict polymer flow and allow for optimization of wafer-scale replication. The present simulations make it possible to design imprint templates capable of distributing pressure evenly across the mold surface and facilitating symmetric polymer flow over large areas to prevent mold deformation and non-uniform residual layer thickness.

As part of an effort to reduce costs and improve quality control in encapsulation and potting processes the Technology Initiative Project ''Defect Free Manufacturing and Assembly'' has completed a computational modeling study of flows representative of those seen in these processes. Flow solutions are obtained using a coupled, finite-element-based, numerical method based on the GOMA/ARIA suite of Sandia flow solvers. The evolution of the free surface is solved with an advanced level set algorithm. This approach incorporates novel methods for representing surface tension and wetting forces that affect the evolution of the free surface. In addition, two commercially available codes, ProCAST and MOLDFLOW, are also used on geometries representing encapsulation processes at the Kansas City Plant. Visual observations of the flow in several geometries are recorded in the laboratory and compared to the models. Wetting properties for the materials in these experiments are measured using a unique flowthrough goniometer.

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This SAND report describes progress made during a Sandia National Laboratories sponsored graduate fellowship. The fellowship was funded through an LDRD proposal. The goal of this project is development and characterization of mixing strategies for polymeric microfluidic devices. The mixing strategies under investigation include electroosmotic flow focusing, hydrodynamic focusing, physical constrictions and porous polymer monoliths. For electroosmotic flow focusing, simulations were performed to determine the effect of electroosmotic flow in a microchannel with heterogeneous surface potential. The heterogeneous surface potential caused recirculations to form within the microchannel. These recirculations could then be used to restrict two mixing streams and reduce the characteristic diffusion length. Maximum mixing occurred when the ratio of the mixing region surface potential to the average channel surface potential was made large in magnitude and negative in sign, and when the ratio of the characteristic convection time to the characteristic diffusion time was minimized. Based on these results, experiments were performed to evaluate the manipulation of surface potential using living-radical photopolymerization. The material chosen to manipulate typically exhibits a negative surface potential. Using living-radical surface grafting, a positive surface potential was produced using 2-(Dimethylamino)ethyl methacrylate and a neutral surface was produced using a poly(ethylene glycol) surface graft. Simulations investigating hydrodynamic focusing were also performed. For this technique, mixing is enhanced by using a tertiary fluid stream to constrict the two mixing streams and reduce the characteristic diffusion length. Maximum mixing occurred when the ratio of the tertiary flow stream flow-rate to the mixing streams flow-rate was maximized. Also, like the electroosmotic focusing mixer, mixing was also maximized when the ratio of the characteristic convection time to the characteristic diffusion time was minimized. Physical constrictions were investigated through simulations. The results show that the maximum mixing occurs when the height of the mixing region is minimized. Finally, experiments were performed to determine the effectiveness of using porous polymer monoliths to enhance mixing. The porous polymer monoliths were constructed using a monomer/salt paste. Two salt crystal size ranges were used; 75 to 106 microns and 53 to 180 microns. Mixing in the porous polymer monoliths fabricated with the 75 to 106 micron salt crystal size range was six times higher than a channel without a monolith. Mixing in the monolith fabricated with the 53 to 180 micron salt crystal size range was nine times higher.

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This article presents continuum simulations of viscous polymer flow during nanoimprint lithography (NIL) for embossing tools having irregular spacings and sizes. Simulations vary nonuniform embossing tool geometry to distinguish geometric quantities governing cavity filling order, polymer peak deformation, and global mold filling times. A characteristic NIL velocity predicts cavity filling order. In general, small cavities fill more quickly than large cavities, while cavity spacing modulates polymer deformation mode. Individual cavity size, not total filling volume, dominates replication time, with large differences in individual cavity size resulting in nonuniform, squeeze flow filling. High density features can be modeled as a solid indenter in squeeze flow to accurately predict polymer flow and allow for optimization of wafer-scale replication. The present simulations make it possible to design imprint templates capable of distributing pressure evenly across the mold surface and facilitating symmetric polymer flow over large areas to prevent mold deformation and nonuniform residual layer thickness.

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This paper presents continuum simulations of polymer flow during nanoimprint lithography (NIL). The simulations capture the underlying physics of polymer flow from the nanometer to millimeter length scale and examine geometry and thermophysical process quantities affecting cavity filling. Variations in embossing tool geometry and polymer film thickness during viscous flow distinguish different flow driving mechanisms. Three parameters can predict polymer deformation mode: cavity width to polymer thickness ratio, polymer supply ratio and capillary number. The ratio of cavity width to initial polymer film thickness determines vertically or laterally dominant deformation. The ratio of indenter width to residual film thickness measures polymer supply beneath the indenter which determines Stokes or squeeze flow. The local geometry ratios can predict a fill time based on laminar flow between plates, Stokes flow, or squeeze flow. A characteristic NIL capillary number based on geometry-dependent fill time distinguishes between capillary- or viscous-driven flows. The three parameters predict filling modes observed in published studies of NIL deformation over nanometer to millimeter length scales. The work seeks to establish process design rules for NIL and to provide tools for the rational design of NIL master templates, resist polymers and process parameters.

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