The world is facing today a number of challenges related to energy efficiency and security, climate change, water management and supply, and others. Basic and applied research can provide the necessary tools to address effectively these challenges. In most cases, a better understanding and accurate modeling at different levels of the underlying system is necessary. The unprecedented increase of computing power at relatively low price in recent years, the development of efficient computational algorithms and accurate models, and the design of sophisticated experimental techniques allow us today to calculate, model, and measure phenomena at the microscopic (molecular) level and predict the macroscopic properties 636of complex chemical and physical systems (Maginn, 2009; Theodorou, 2010; Palmer and Debenedetti, 2015). In this way, we can optimize existing or design new chemical processes and advanced materials that aim to have a positive contribution to some of these challenges.