Evolutionary de novo design of absorbents with optimal CO₂ capturing properties

– Goal of the Project: The primary objective of the project is to establish a novel technology for efficient development of new carbon capture absorbents with optimal properties.
– Technical content: The project makes use of the following technologies: de novo design, chemometrics, chemoinformatics, density functional theory (DFT), organic synthesis, microscale measurement of new absorbents
– Technical advantages: 1) Proposed technology will provide more rapid and cost effective development of new absorbents with optimal properties, 2) the new technology will allow for more flexibility of what properties to optimize and 3) what molecular systems to use.
– R&D challenges: 1) Central to the proposed de novo technology is the calculation of relevant fitness functions. Often these are too computationally expensive to use directly and thus approximate QSPR models are used. These models are only local approximations which makes extrapolations which are needed more challenging. 2) Synthesis of new proposed molecules may be slow and difficult.
– Results to date: QSPR models predicting 1) CO₂ capture capacity, 2) melting points, 3) temperature and pressure dependent viscosity, 4) thermal decomposition temperatures and 5) rat toxicity of ionic liquids. De novo generation of new imidazoles. Synthesis of 34 imidazoles. Testing of these new compounds have started. Newly developed instrument for microscale measurements of absorbent properties is finished and in use.