With the negative environmental implications of the anthropogenic emission of greenhouse gases like CO2 having been scientifically established, emphasis is being placed on a concerted global effort to prevent such gases from reaching the atmosphere. Especially important are capture efforts at large point emission sources like fossil fuel power generation, natural gas processing, and various industrial plants. Given the importance and scale of such activities, it is of utmost importance to optimize the capture process in terms of speed, energy requirements, and cost efficiency. For CO2 capture in particular multiple systems are being pursued both with near-term retrofitting and medium- to long-term designs in mind, including: (1) liquid solvents like amines, carbonates, and ionic liquids; (2) microporous sorbents like zeolites, activated carbon, and metal-organic frameworks; (3) solid sorbents like metal-oxides and ionic clays; and (4) polymeric and inorganic membrane separators. Each system is unique in its molecular-level guest-host interactions, chemistry, heats of adsorption/desorption, and equilibrium thermodynamic and transport properties as a function of loading, temperature and pressure. This opens up exciting opportunities for molecular modeling in the design and optimization of materials systems and mechanisms for carbon capture. The talk will discuss some recent modeling examples, including: (1) the screening of ionic liquids with a high degree of CO2 solubility; (2) heats of CO2 absorption in primary and tertiary amine solutions; and (3) CO2 sorption efficiency and selectivity in polymeric membranes and metal-organic frameworks.This work was performed under the auspices of the U.S. DOE by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Atomistic modeling toward high-efficiency carbon capture

243rd National Meeting (2012)

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