外文文献基于数据科学的分子系统工程技术 Data science-enabled molecular-to-systems engineering for sustainable water treatment

Data science enabled molecular to systems engineering for sustainable water treatment Elvis A Eugene William A Phillip and Alexander W Dowling Abstract Growing social and economic pressures demand technological innovations that enable the widespread usage of unconventional sources of water These challenges motivate the emerging fi t for purpose paradigm wherein water is provided at the precise quality level of the intended application Unfortunately to date fundamental advances in materials and nanotechnology have been slow to advance this paradigm Using examples from membrane science and engineering we highlight the critical need to bridge research at the molecular and nano scales with development at the device and systems scales to fully realize sustainable fi t for purpose water technology Specifi cally we present four opportunities for computing and data science to accelerate convergence of sustainable water research materials informatics and inverse design model based design of experiments superstructure optimization and uncertainty quantifi cation As such we highlight opportunities to collaboratively revolutionize molecular to systems engineering of sustainable water technologies but emphasize open communication between data scientists and water focused researchers using a common vocabulary as a signifi cant hurdle Address Department of Chemical and Biomolecular Engineering University of Notre Dame Notre Dame IN 46556 United States Corresponding author Dowling Alexander W adowling nd edu Current Opinion in Chemical Engineering 2019 26 122 130 This review comes from a themed issue on Energy environment 2016 45 75 http dx doi org 10 1007 978 3 319 23871 5 3 22 Xue D Balachandran PV Hogden J Theiler J Xue D Lookman T Accelerated search for materials with targeted properties by adaptive design Nat Commun 2016 7 1 9 http dx doi org 10 1038 ncomms11241 23 Casciato MJ Kim S Lu JC Hess DW Grover MA Optimization of a carbon dioxide assisted nanoparticle deposition 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