This contributed volume presents chapters integrating experimental and computational advances in materials research and discusses how the potential release of emerging materials would impact the environment. With increasing populations, there is a growing pressure on resources and the environment to provide food, water, and energy. Innovative materials and novel technologies, such as nanocomposite and multifunctional materials, additive manufacturing, and remediation technologies, are constantly being developed to meet these demands. As technologies mature some potentially harmful materials will find their way into the environment. Depending on their environmental persistence, such as “forever chemicals” per- and polyfluoroalkyl substances (PFAS), some of the emerging materials may become a major environmental challenge. This book covers a broad spectrum of topics related to the recent advances and future directions in emerging materials research, molecular simulations, machine learning and QSAR approaches for environmental contaminants, advanced materials for water purification, remediation technologies of PFAS, and life-cycle assessment of materials. It offers an invaluable resource for postgraduate students and researchers in academia, industry, and different laboratories interested in the field.