Computational Foundations of Integrated Nanotransport Systems

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Large scale automation of chemical and biological processing is an emerging area of research in engineering and science. Integrated nanotransport systems are miniaturized chips containing large-scale integrated network of channels. Integrated nanotransport systems have the potential to not only revolutionize chemical and biological processing but also impact other application areas such as memory and storage, sensing, nanomanufacturing, and biomimetics. In the area of chemical and biological processing, integrated nanotransport systems, compared to conventional systems, are attractive as they require reduced consumption of samples and reagents and can provide much shorter analysis times, greater sensitivity, and portability that allows in situ and real-time analysis and disposability. Currently, integrated nanotransport systems are designed using a trial-and-error experimental approach. The design process and a proper understanding of the fundamental issues in nanotransport systems can be greatly improved with insight from theory and computational modeling.The objective of this research is to establish the computational foundations and to develop computational design tools to accelerate the design of integrated nanotransport systems. Specifically, the aims of this research are to (i) develop computational tools employing hierarchical physical models (e.g. quantum-mechanical, atomistic and classical models) to understand fundamental issues governing fluid and ion transport through a single nanochannel; (ii) develop bio-inspired channel designs using the computational tools developed as part of this research; (iii) extract compact, circuit or reduced-order models from detailed single channel analysis as well as from appropriate simplifications of the theoretical models describing nanotransport; (iv) use the circuit models to develop system level simulation tools for analysis of large arrays of channels and integrated systems. The system level design tools will be used to design integrated nanotransport systems for chemical and biological analysis and other interesting applications. The proposed research is at the cross-roads of several engineering and science disciplines. As a result, the development of computational design tools for integrated nanotransport systems will impact several disciplines and application areas. The main efforts of this project will result in the education of graduate students in the highly interdisciplinary area of nanotransport systems. Other educational activities planned as part of this project include the training of undergraduate students and incorporation of research results from this project into summer schools offered at UIUC.