Data science-enabled molecular-to-systems engineering for sustainable water treatment

摘要: Abstract Growing social and economic pressures demand technological innovations that enable the widespread usage of unconventional sources water. These challenges motivate emerging fit-for-purpose paradigm, wherein water is provided at precise quality level intended application. Unfortunately, to date, fundamental advances in materials nanotechnology have been slow advance this paradigm. Using examples from membrane science engineering, we highlight critical need bridge research molecular nano-scales with development device systems-scales fully realize sustainable technology. Specifically, present four opportunities for computing data accelerate convergence research: informatics inverse design, model-based design experiments, superstructure optimization, uncertainty quantification. As such, collaboratively revolutionize molecular-to-systems engineering technologies, but emphasize open communication between scientists water-focused researchers using a common vocabulary as significant hurdle.