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<p>This study investigates the pyrolysis mechanism of cellulose using reactive molecular dynamics simulations to prepare biochars for CO<sub>2</sub> separation applications. Six biochars with densities ranging from 0.160 to 0.987&#xa0;g/cm³ were prepared, and their performance in adsorbing CO<sub>2</sub>, CH<sub>4</sub>, and N<sub>2</sub> gases, as well as CO<sub>2</sub>/CH<sub>4</sub> and CO<sub>2</sub>/N<sub>2</sub> gas mixtures, was evaluated using Grand Canonical Monte Carlo (GCMC) simulations. The adsorption isotherms were fitted to the Dual-Site Langmuir (DSL) equation, and subsequently, the isosteric heat of adsorption, Gibbs free energy, and entropy changes were calculated. It was found that the results indicated that the density of biochar had a strong impact on gabs adsorption. CO<sub>2</sub> had much better interactions with biochars than CH<sub>4</sub> and N<sub>2</sub>. The 0.351&#xa0;g/cm³-density biochar presented the highest selectivity for CO<sub>2</sub>. The effect of water vapor was also covered which remarkably decreased the adsorption of CO<sub>2</sub> by the competition of active sites for adsorption. These results indicate that optimized cellulose-derived biochars could be a promising material for CO<sub>2</sub> separation in sustainable gas purification technologies.</p>

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Designing cellulose based biochars for CO2 separation using molecular simulations

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年1月10日

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  • Behnoush Barzegar,
  • Farzaneh Feyzi

摘要

This study investigates the pyrolysis mechanism of cellulose using reactive molecular dynamics simulations to prepare biochars for CO2 separation applications. Six biochars with densities ranging from 0.160 to 0.987 g/cm³ were prepared, and their performance in adsorbing CO2, CH4, and N2 gases, as well as CO2/CH4 and CO2/N2 gas mixtures, was evaluated using Grand Canonical Monte Carlo (GCMC) simulations. The adsorption isotherms were fitted to the Dual-Site Langmuir (DSL) equation, and subsequently, the isosteric heat of adsorption, Gibbs free energy, and entropy changes were calculated. It was found that the results indicated that the density of biochar had a strong impact on gabs adsorption. CO2 had much better interactions with biochars than CH4 and N2. The 0.351 g/cm³-density biochar presented the highest selectivity for CO2. The effect of water vapor was also covered which remarkably decreased the adsorption of CO2 by the competition of active sites for adsorption. These results indicate that optimized cellulose-derived biochars could be a promising material for CO2 separation in sustainable gas purification technologies.