Several classes of organic solvents present a promising solution for CO2 capture, separations and conversion. Their functionality and efficiency depends on the CO2 binding, diffusion, speciation of CO2-bound species and solvent regeneration. In the present talk, I will outline the computational approach used toward the deliberate design of such single-molecule CO2-binding transformational solvents. These solvents are an attractive medium, however they are plagued by high viscosities at CO2–rich loadings. Using state-of-the-art computational methods, we identified the evolution of CO2-bound nanostructures with negative impact on the bulk fluid viscosity. Ab initio molecular dynamics revealed a dynamic equilibrium between conjugate acid/base pairs that also affects liquid structure and transport. In addition, we determined the molecular descriptors governing viscosity and constructed reduced models for fast screening of solvent libraries. As a result, the next generation solvent systems exhibit appreciable viscosity reductions at target loading levels.

Large scale molecular simulations to interrogate nanostructuring and transport in transformational solvents for CO2 capture

255th National Meeting (2018)

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