As we are rapidly approaching year 2050 and the population capacity of planet Earth, it becomes a must to, sooner betterthan later, face our gigantic challenges. It is widely known that our global stability is seriously threatened by the consequencesof our depleting energy and clean water resources. Extensive scientific research over the past 15 years has shown thatNano-technology-based solutions hold promising answers to our pressing needs. However, It is very important to understandthe thermodynamic fundamentals governing the structure and performance of such thermodynamic small systems especiallytheir ability to selectively interact with certain chemical moieties and with electromagnetic radiation. Understanding such fundamentalswill definitely lead to unique solutions for our pressing challenges. Nanostructured films and membranes engineeredto selectively adsorb unwanted chemical, and biological species can provide a valuable solution for water treatment, desalination,and can definitely contribute to the world’s water and environmental challenge. In addition, photovoltaics batteries basedon nanostructured fullerene films are also a very promising rout to explore when addressing energy challenges. In this talk, wewill discuss both experimental and molecular simulation fundamental work, done in our research group, as related to Energyand water challenges.