Simulation of softwood lignin gasification in supercritical carbon dioxide

Abstract

Abundant renewable lignin resources have attracted increasing attention. Supercritical carbon dioxide exhibits excellent catalytic gasification properties. In this study, a molecular model for softwood lignin was established as a reactant. The ReaxFF molecular dynamics simulation method was used to simulate the gasification of softwood lignin in a supercritical carbon dioxide environment with platinum nanoparticles as catalysts. A slow temperature increase (80 K/ps) was used, and the system was studied at a constant temperature of 1700 K. The cleavage of different bonds at the initial stage of the reaction was studied, and the different gasification productions under the action of the catalyst in supercritical carbon dioxide were analysed and compared with those under non-catalyst conditions. The results showed that with the addition of the catalyst, the amount of CO2 cracking increased, the number of H2 and CO molecules produced increased, and the reaction rate increased.