Abstract
Amine absorption process is an approach for mitigation of carbon dioxide (CO2) from flue gas that was produced from the power plant. Modelling and simulation of amine absorption process for CO2 removal at macro-scale is well established. This study aims to investigate different carbamate molecules for the regerenation process using molecular dynamic (MD) simulation. MD simulation was installed in the HP240 workstation using the software of Material Studio (version 7.0). The MD simulation was carried out at mole, volume, energy (NVE) (200 ps) and mole, volume, temperature (NVT) (1 ns) ensemble. Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) and Ewald models were used for the force field and summation method calculation within the simulation box. The simulation results show that, the carbamate ions of monoethanolamine (MEA) were difficult to break compared to 2-amino-2-methyl-1- propanol (AMP) and piperazine (PZ) for inter- and intra-molecular interactions on the stripping process. The high tendency for inter- and intra-molecular interactions happened on AMP and PZ, making them good choices to be blended with other amine solvent to overcome the limitation of other less reactive amines. The simulation results obtained from this study gave the fundamental explanation on the experimental and simulations results reported in the literature. The application of MD simulation in amine absorption process is capable to improve the understanding and give insight about this process at molecular level.
