Traditional steel-based storage/transport infrastructure for CO2-capture solvents is costly and often subject to reactive degradation. We show that plastics-based storage vessels can offer similar transport capability, without the high cost and degradation problems. Computer simulations show that both surfaces are fully coated by the organic solvents, but steel, unlike plastic, is subject to reactive processes that lead to deterioration of both solvent and surface. Large scale ab initio molecular dynamics simulations reveal that 1-IPADM-2-BOL molecules form strong chemical bonds with steel surface through basic N sites and deprotonation of alcohol groups. These activated molecules can accelerate reactions with other solvent molecules from the bulk as they approach the surface. In the case of plastic surfaces however, the molecule-surface interactions are mainly weak van der Waals interactions. We further assessed the wettability of the solid/liquid systems by using classical molecular dynamics simulations combined with experimental measurement of contact angles. We found that both materials have similar contact angles, ensuring good wettability of the plactic surfaces. In this presentation, we will discuss the stability and physico-chemical properties of these solid/liquid systems against the concentration of CO2-loaded solvent molecules.

Materials for CO2-capture solvent storage: a computational and experimental assessment of steel vs. plastics

2019 Fall National Meeting

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