One of the main bottlenecks to deploying large-scale carbon dioxide capture and storage (CCS) in power plants is the energy required to separate the CO2 from flue gas. Developing capture materials that reduce the parasitic energy imposed by CCS is therefore an important area of research. We have developed a computational approach to rank adsorbents for their performance in CCS. Using this analysis, we have screened hundreds of thousands of zeolite and ZIF structures and identified many different structures that have the potential to reduce the parasitic energy of CCS by 30-40% compared to the current amine-based technologies.Our screening approach consists of purpose-build cheminformatics tools to screen and sample material databases, GPU-based molecular simulation tools to calculate basic adsorption characteristics of a material such as Henry coefficients, as well as a simple engineering model of a power plant used to calculate parasitic energy for a given material.

In silico screening of carbon capture materials

243rd National Meeting (2012)

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