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This Small Business Innovation Research Phase I (SBIR) project will demonstrate the feasibility and value of advanced simulation methodology for the prediction of biomolecular binding on the surface of microspheres used in biosensing applications. Models in current use employ many ad-hoc assumptions, particularly related to convective mass transport. Large, systematic errors are commonly encountered in predictive efforts. Novel, high-fidelity simulations proposed here hold the promise of providing a systematic understanding of the complex interaction between multiphase flow, diffusion and surface chemistry. An integrated simulation environment featuring Discrete Particle Simulations (suited for small beads) and Chimera Particle Simulations (for larger beads) will be developed in Phase I. Detailed bead-surface chemistry models (featuring finite-rate adsorption, desorption and conversion to irreversible state) will be developed and fully coupled to the flow model. The technique will be demonstrated using Immunoflow , a food bio-sensor based on fluidization developed at Utah State University. Both flow and binding simulation results will be validated against experiments. In Phase II, both Discrete and Chimera particle techniques will be further developed along with more generalized, user specifiable surface reaction mechanisms and model development for bio-molecule specific binding phenomena.

The commercial application of the technology and the software to be developed in this project is in the area of biosensors for marketing to the biotechnology community. The product will enable the rapid creation of the next generation of optimized biosensors while simultaneously enhancing the fundamental understanding of biochemical processes. The technology would also benefit research in the traditional chemical and pharmaceutical industries.