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Abstract: Carbon capture, transport, and storage, often referred to as simple CCS, is one path to reducing our carbon footprint after increasing energy efficiency and looking to use alternative low-carbon energy sources to replace fossil fuels. In a CCS chain, the carbon capture step is the one which is considered the most energyvore and thus cost intensive. In post-combustion, the most mature technology today consists of treating the flue gas with an amine solution which can react with the CO2 forming carbamates or bicarbonate species. This process is energyvore as significant energy is required to heat up the CO2 rich solution and whilst waste steam could be used, most plants operate with a dedicated steam production unit which represents a significant CAPEX. On paper, CO2 capture using adsorption in nanoporous solids could result in decreased energy use. One can use a pressure swing process (PSA) which can be electrified (with green electricity) but requires that the flue gas is pressurized on entry to the separation column. Alternatively, one can use temperature swing adsorption (TSA), which can equally use steam, but is associated with relatively long cycle times. Both PSA and TSA can be ‘intensified’ and use rapid cycle times, and in such cases, both the kinetics and thermodynamics of the system should be accounted for in order to optimize the process and this can represent a significant hurdle. There is a plethora of nonoporous materials to choose from when designing PSA and TSA processes. The various families of materials have their own characteristics, advantages, and disadvantages. One hurdle can be to develop predictive screening of such materials to find candidate adsorbent materials and there are opportunities to use machine learning approaches here. A deeper understanding – via the use of molecular simulations - of the phenomena in play equally represents a hurdle as one needs to increase the complexity of the system in question. As examples, such complexity comprises of modeling materials flexibility, considering hybrid materials (adsorbent within a polymer support), the presence of water in the system. In all of these points, thermodynamics and kinetics modeling need to be corroborated by experimental data. As such this presentation aims to give some examples where computational chemistry and physics can be used to bridge gaps to pilot scale CO2 capture development.

Biography: Dr Llewellyn is the CCUS R&D Program Manager at TotalEnergies. Over 10% of the total R&D budget at TotalEnergies is devoted to CCUS and sustainability. The CCUS R&D program covers wide ranging areas of CO2 capture from flue gases and from the air, transport by pipe and ship, geological storage in depleted reservoirs and deep saline aquifers as well the exploration of avenues for CO2 reutilisation. Prior to working with TotalEnergies, Philip spent almost 30 years with the National Scientific Research Center (CNRS). He started collaborating part-time with the group from 2019 and he took the current full-time position in November 2020. His scientific expertise lies in gas-solid interface thermodynamics and the use of nanoporous materials for separations and storage. He is author of over 200 scientific publications, >50 invited/keynote lectures, >30 000 citations and current H-index is 76 (Google).