1 results match your criteria: "McKetta Department of Chemical Engineering and University of Texas at Austin[Affiliation]"
Phys Chem Chem Phys
October 2019
McKetta Department of Chemical Engineering and University of Texas at Austin, Austin, Texas 78712, USA.
Thermal degradation of aqueous monoethanolamine (MEA), a benchmark solvent, in CO2 capture processes still remains a challenge. Here, we present molecular mechanisms underlying thermal degradation of MEA based on ab initio molecular dynamics simulations coupled with metadynamics sampling. Isocyanate formation via dehydration of carbamic acid (MEACOOH) is predicted to be highly probable and more kinetically favorable than the competing cyclization-dehydration reaction to 2-oxazolidinone (OZD), albeit not substantially.
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