Executive Summary : | Objective: Industries release effluents containing potentially toxic heavy metals, anions and cations. The inorganic pollutants include heavy metals ions (Cd, Pb, Zn, Ni etc), toxic anions (AsO43-, F- etc.). These wide ranges of toxic pollutants are predicted to grow exponentially in the future. Hence, the development of efficient materials for capturing/adsorbing them is the need of the hour. In this context, it is proposed to adopt multiscale modeling including atomistic simulations, molecular dynamics and similar computational techniques to design different types of materials for remediation of these pollutants. Summary: The design of novel materials for environmental remediation requires a deep understanding of mechanisms at molecular scale and fundamental insights by which natural and synthetic materials function enabling one to explain experimental observations. Multi-scale atomistic modeling combined with experiments has emerged as an important area with a very broad reach in all types of material development. In this context, the proposed project intends to design materials for remediation of water pollutants. Molecular level screening using density functional theory, molecular mechanics and molecular dynamics simulations will be used to identify the right materials from a series of low-cost minerals and other existing adsorbents. The interaction of toxic anions/cations on mineral surfaces with the respective capturing materials will be evaluated using these simulations. The metal ions of interest are Pb, Zn. |
