Evaluating solvent efficiency for carbon capture: Comparative analysis of temperature, concentration and diffusivity effects

Abstract

In the pursuit of efficient carbon capture technologies, the selection and design of solvents play a pivotal role, directly impacting various crucial factors such as CO2 absorption capacity, equipment size, and regeneration energy requirements. The primary focus is on optimizing solvent systems through a comprehensive analysis of intermolecular interaction intensity, diffusion coefficient, and intra-molecular interaction intensity. This study employs a molecular dynamics simulation model to identify the most suitable solvent system by assessing the effect of operating variables like temperature, concentration, interaction intensity, and diffusivity of various single and blended amine systems. The assessment utilizes the radial distribution function and mean square displacement analysis. The results indicate that intermolecular interactions with CO2 are most significant in 30 wt% 2EAE, 40 wt% 2DMAE and 10% DMCA with 20% MCA ratio concentrations. TMPAD, in particular, stands out for its high repulsive interaction and low energy requirement for breaking the carbamate/bicarbonate ion. Diffusion behavior in various observed solvent systems is as follows: EAE > MEA > DMAE > MAE-DEAB > MAE-DMA2P > EAE-TMPAD > AMP-PZ > EAE-DEAB > MAE-TMPAD > EAE-DMA2P > MAE-DMAE > EAE-DMAE > TMPAD > MEA-AMP > DMA2P > DMCA-MCA > DEAB > MEA-PZ. Moreover, elevated temperatures facilitate enhanced diffusivity, leading to accelerated mass transfer rates. This implies the possibility of reducing the size of absorber units and lowering energy consumption. Further studies on heat of absorption and kinetic characteristics of solvent blends are necessary to ensure their practical applicability in carbon capture and industrial operations.