Chapter 7 - Theoretical calculation of toxic/radioactive metal ion capture by novel nanomaterials

Abstract

The complexity of the interaction between toxic/radioactive metal ions and novel nanomaterials has prompted the need for a molecular-level understanding of these processes. The rapid development of theoretical methods, such as density functional theory and molecular dynamics simulations, allows us to provide a detailed description of the configuration, energy, and even interaction mechanism for the adsorption processes of novel nanomaterials. In this chapter, we first give a short introduction to the fundamental theory of quantum mechanics and corresponding theoretical methods. Particular emphasis is placed on the removal mechanisms of toxic/radioactive metal ions by various nanomaterials studied through computational approaches. Examples with computational models, geometric/electronic properties, reaction pathways, environmental factors, etc., are discussed concerning the underlying interaction mechanism.