The Use of Digital Tools in the Search for New Solvents to Capture Acid Gases like CO2

Molecular simulations (Molecular Dynamics, Monte Carlo) and chemoinformatics are used quite extensively to identify new adsorbents for acid gases and particularly for CO2. The use of those digital tools is far less common (MD, MC) or almost non-existent (chemoinformatics) in the search for new solvents (absorption) to capture acid gases. This is mainly due to the complexity of the absorption process.

We have applied quantum chemistry, molecular simulations (MD, MC), and chemoinformatics to predict the absorption capacity of solvents and to identify solvents with a superior performance (solvent screening). The results were compared with experiments. This allows us to evaluate the different approaches. We present the strengths and weaknesses of each digital tool.