Reactive molecular dynamics simulations of poly(vinyl alcohol) gasification in supercritical carbon dioxide

Supercritical fluid gasification technology, as an environmentally friendly technology, can convert organic components of plastic waste into fuels and chemical materials. Moreover, the utilization of CO₂ as the gasification environment holds significant importance for reducing carbon emissions. To better comprehend the microscopic mechanism of plastic gasification in supercritical environment, this sthdy used the Reactive Force Field (ReaxFF) molecular dynamics method to study the gasification process of long-chain poly(vinyl alcohol) molecule in supercritical H₂O/CO₂ under different reaction conditions. The result illustrated that during the gasification process, poly(vinyl alcohol) initially depolymerized into multiple long carbon chain (C₅⁺) molecular fragments. Subsequently, these fragments underwent cleavage into short carbon chains and various gaseous small molecules. In this reaction, O radicals generated by CO₂ decomposition play a crucial role in promoting the cleavage of plastic C–C bonds. In addition, through the analysis of the products and chemical bonds, we found that increasing temperature and prolonging reaction time significantly enhance the gasification efficiency and hydrogen production of plastics. Conversely, exceedingly high pressure inhibits the gasification reaction.