Abstract
Diffusion coefficient study gains an interest to know the mass transfer properties of molecules especially in study of the absorption process. The main objective of this study is to investigate the effect of temperature on diffusivity of MEA absorption process for CO2 capture. Three different values of process temperature were chosen for simulation in this study, 298 K, 313 K and 318 K. The MD simulation was carried out at NVE (200ps) and NPT (1ns) ensemble in Material Studio 7.0 software. Mean Square Displacement (MSD) analysis was done to compute the self-diffusion coefficient of molecules in tertiary system (MEA+H2O+CO2). The results show that the rate of the diffusion coefficient is increased as temperature increased. Diffusion coefficient at 318 K is the highest compared to others temperature. MD simulation is used to study details about absorption process and capture CO2 acid gases. The simulation diffusivity result obtained from this work shows higher compared with theoretical results.
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