Evaluating carbon capture materials using software could better predict their success in industry 

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Researchers in the United Arab Emirates have developed and validated a tool for assessing the potential performance and economic viability of newly developed adsorbents for post-combustion CO2 capture.

The tool integrates molecular simulations with a dynamic process model. Molecular simulations generate adsorption data on the molecular level for screening materials, while the dynamic process model simultaneously optimises operating conditions and provides a technoeconomic analysis.

Currently, most of these materials are only evaluated in the laboratory with limited operating conditions, without knowing how they will actually perform in industry. Generally, only more established zeolite adsorbents have been tested extensively at the pilot scale. Existing models for evaluating adsorbents often fail to properly consider the size of equipment, operating variables and cost, leading to inconsistencies in performance following process scale-up.

To combat the limitations of previous models, the team considered non-monetised key performance indicators including purity of CO2 captured, quantity of CO2 recovered and energy required for the capture process. These were combined with monetised indicators such as the CO2 capture and compression cost to give a complete picture as to the suitability of adsorbents for carbon capture on an industrial scale.

Read the full story in Chemistry World.