As evidenced by the Paris Agreement on climate change and the public’s increasing interests in carbon footprints, sustainability issues are becoming more prevalent in the thoughts and actions of many people around the world. Process systems engineering (PSE) theory, methods and tools play an important role in the quest for sustainability. Combined with the domain knowledge of Chemical and Biomolecular Engineering, PSE is empowered with the multi-scale feature to investigate scientific problems from nano- to mega-scales. The methodologies organically integrate systems-level analysis, design, control and optimization with modern artificial intelligence techniques for big data analytics and machine learning. This talk will illustrate the concepts and methods of multi-scale systems analytics through an application to integrated design of metal organic frameworks (MOFs) and adsorption processes for CO2 capture and separation (CCS), which involves an integrated computational platform for adsorption cycle optimization and general evaluation metrics for rapid, in-silico screening of MOFs for economically optimal postcombustion CCS. The presentation will conclude with a brief overview of multi-scale applications of systems technologies and methods to perovskite photovoltaics, shale gas, biofuels and carbon-neural energy systems that range from molecular and materials systems, to devices and process systems, and to infrastructure and global ecosystems.