Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...
We present Car-Parrinello molecular dynamics simulations-combined with metadynamics-of the reactions accompanying the capture of in an aqueous amine solution. The selected amine is 2-amino-2-methyl-1,3-propanediol, which has been investigated experimentall ...
We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simu ...
Aqueous,monoethanolamine (MEA) solution is commonly used for post-combustion carbon capture via chemical absorption. Extensive research has been carried out to characterize both uptake and release of carbon dioxide (CO2), with the aim of improving process ...
Chemical absorption in amine aqueous solutions is a widespread technology for postcombustion carbon capture, and a large effort is ongoing to improve their performance. Characterization of the "reactant" and "product" solutions at the microscopic level is ...
