The conference covers new experimental achievements, prediction of thermophysical properties of complex systems, molecular and statistical thermodynamics, molecular modeling and simulation and chemo-informatics, all of this in view of practical applications.
ESAT 2021 will be the 31st meeting in a series of applied thermodynamics conferences initiated in 1974 by Helmut Knapp.
Frédérick de Meyer of TOTAL S.E. will present work with Xavier Rozanska, Marianna Yiannourakou, and Benoit Minisini, of Materials Design titled, Prediction of CO2/H2S/CH4 solubility in pure water and MDEA, and in an aqueous MDEA solution, using molecular simulations.
The presentation will be Friday, July 9th.
ABSTRACT
Gas absorption by organic solvents is of critical importance for many industrial applications such as native and anthropogenic acid gas sweetening. In this work, we assess the maturity of several molecular simulation techniques for applications in gas absorption.
To this end, we examine the absorption of H2S, CO2, and CH4 in three solvents: pure water, pure MDEA, and an aqueous MDEA solution.
We used different levels of theory (quantum/classical mechanics) and optimized simulation protocols to calculate a range of physical and chemical properties that govern the absorption of gases in solvents, such as: Henry solubility constants, Gibbs free energies of absorption/reaction and activation, diffusivity, density, viscosity, thermal conductivity, vaporization enthalpy, and saturation pressure.
We compare the data obtained from molecular simulations with available experimental data (from the literature or experimental work included in this study) and provide the estimate on the accuracy of the predicted properties and the applicability range of each method/technique used. Finally, we discuss the application of the present approach in the perspective of guiding experiment for studies aiming at optimizing solvents for gas treatment.
Download the full program.