Molecular dynamics simulations of styrene butadiene rubber swelled in supercritical carbon dioxide
The phase equilibrium process between ScCO2 and styrene butadiene rubber was studied through molecular dynamics simulations and experimental methods.The diffusion coefficient,radial distribution function of ScCO2 and the radius of gyration of rubber macromolecular segments were simulated under different temperatures and pressures.Experimental validation was performed using a high-pressure visual reaction apparatus.The results indicate that CO2 diffusion is significantly affected by temperature,while rubber swelling is influenced by both temperature and pressure.The simulation and experimental results corroborate each other,revealing the phase equilibrium characteristics between ScCO2 and rubber macromolecules.
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