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Shefali Gupta

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Sep 2026

Molecular Simulations Revealing Adsorbent Heterogeneity-Induced Changes in Adsorption and Nonideal Behavior of Captured CO2 from Industrial Flue Gases with Varying Moisture.

Selective CO2 capture from dry blast furnace gas (BFG) and moisture-varying steam methane reforming (SMR) flue gases using six heterogeneous silica adsorbents of comparable porosity, viz., StH and EnH, is quantified via classical molecular simulations. In these adsorbents, CO2-philicity from pure and mixture feeds is e...

Shefali Gupta, Angan Sengupta, Gopinath Halder · 0 citations

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