|
Author
Teixidó Vélez, Miguel-Ángel
|
Abstract
One of the biggest challenges that our society has to face is climate change, as its consequences – which we are already living currently – are numerous and harmful. Therefore, the carbon dioxide capture units are of great importance and are in continuous development, as this gas is produced as a byproduct in industrial processes and should not be released into the atmosphere. In this task, as an alternative to the absorption with amines – used currently – Deep Eutectic Solvents (DESs) move forward, as they have promising properties related to their potential use to capture CO2. However, the great number of combinations and possibilities to form these systems makes its characterization by experimental means very difficult and expensive. That’s why the use of computational tools able to predict certain properties of these compounds based on their composition, are useful in order to collect information helping researchers safe both time and money.
In this project the thermodynamic properties of some DESs will be studied, by means of a molecular-based equation of state called soft – SAFT. The use of this tool will allow us to describe properties such as the density or the viscosity of these compounds. The model used is constructed by studying individually the substances that form the DESs and analyzing its molecular structure and charge distribution. Once a model is chosen, by means of the soft – SAFT equation, the compounds are parametrized, and the obtained results are validated describing the density at atmospheric pressure. Afterwards, the characterization is completed by studying its viscosity, using the Free Volume Theory, which is combined with the information obtained from the use of soft – SAFT. Once finished this part of the study, the models are used to predict the carbon dioxide solubility in these solvents, adjusting energy and molecule size parameters. The results obtained are validated throughout experimental data, and allow us to obtain useful and relevant information such as Henry’s constant of the mixtures of the different DESs with CO2 or the enthalpy and entropy of dissolution.
All the results obtained will allow us to make a preliminary review about the potential use of deep eutectic solvents at industrial scale in the carbon dioxide capture processes, comparing them with amines, which are used nowadays.
|
|
