Analysis of temperature effect in the CO₂ absorption using a deep eutectic solvent: An in silico approach

Area of Science:

• Environmental Chemistry
• Computational Chemistry
• Materials Science

Background:

• Excess atmospheric carbon dioxide (CO2) drives global warming and planetary damage.
• Urgent need for effective CO2 capture technologies.
• Deep eutectic solvents (DESs) show promise for gas absorption applications.

Purpose of the Study:

• To analyze the impact of temperature on CO2 absorption by urea and choline chloride-based DESs.
• To determine the optimal temperature for CO2 capture using these DESs via in silico methods.

Main Methods:

• Utilized computational approaches, specifically Molecular Dynamics (MD) and Noncovalent Interactions (NCI) simulations.
• Investigated the interactions between CO2 molecules and DES components at varying temperatures.

Main Results:

• MD simulations revealed that higher temperatures decrease the interaction potential between CO2 and DES components.
• NCI simulations indicated increased repulsive interactions and reduced attractions at elevated temperatures.
• Both simulation methods consistently suggest that 303 K is the most favorable temperature for CO2 absorption.

Conclusions:

• The study identifies 303 K as the optimal temperature for CO2 absorption using urea and choline chloride-based DESs.
• In silico findings provide valuable insights for designing efficient carbon capture systems.
• Computational approaches are effective for predicting optimal conditions in solvent-based CO2 capture.