THERMOCHEMICAL PROCESS MODELING OF PLASTICS FOR WASTE MANAGEMENT

Abstract

Plastic is valuable for its versatility, durability, and affordability, serving many purposes across industries and daily life. Its lightweight nature and moldability make it indispensable in packaging, construction, healthcare, and countless other sectors. However, despite its utility, the pervasive use and disposal of plastic have led to severe environmental consequences. Plastic pollution badly effect ecosystems, wildlife, and human health, as non-biodegradable plastics stays in the environment for hundreds and thousands of years, leaching harmful chemicals and disrupting natural habitats. Thermochemical processes offer a promising solution to address the escalating challenge of plastic waste management. This study investigates the thermochemical processing of five major types of plastics: PP, PET, PVC, PE, and PS. Each plastic variant presents distinct thermodynamic properties and chemical compositions, which are essential considerations in their effective conversion. The detrimental environmental impact of plastic pollution underscores the urgent need for sustainable waste management strategies. -Despite the critical importance of plastic waste management, an integrated study encompassing the environmental fate properties, optimization of plastics remains and comprehensive gasification studies specific to the diverse array of plastic polymers using Cao sorbent is lacking. This research work aims at structure-based toxicity assessment of various plastics by employing a dual methodology approach i.e., through monitoring these pollutants in the environment and computing their electronic & molecular behavior for assessing their distribution, bioaccumulation, and aquatic toxicity and exploring active sites responsible for molecular interactions which contribute to their toxicity. Herein, the environmental fate of these plastics is monitored by calculating their bioconcentration factor (log BCF), biodegradation probability (BIOWIN 3), Henry’s law constant (HLC), soil adsorption coefficient (Koc), Octanol-water partition coefficient (log Kow), atmospheric oxidation (Aopwin), and water solubility (WS) using Estimation Program Interface (EPI) Suite. Moreover, DFT calculations are performed to explore & compare their chemical reactivity and toxicity through triple zeta (TZ) basis set, GGA, and BLYP functional. Furthermore, this research extends to address the dual bed air-steam gasification using Cao as a sorbent for enhanced production of energy.