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<p>The prediction of adsorption in carbonaceous materials via molecular simulation is a challenging task. Unlike zeolites and MOFs, carbons are amorphous. Homogeneous activated carbon models are commonly used for characterization. Here, we demonstrate that, despite their relative success, homogeneous models are inadequate for predicting the adsorption of SO<sub>2</sub>, a contaminant in flue gases that interferes with CO<sub>2</sub> capture processes. To address this issue properly, we have developed a new set of SO<sub>2</sub> isotherms based on a heterogeneous reactive model (rMD). The isotherms were calculated using the Monte Carlo method in the grand canonical ensemble. Two samples of commercial carbons, C141 and WV1050, had their SO<sub>2</sub> adsorption capacities predicted by combining the regular N<sub>2</sub> at 77&#xa0;K and CO<sub>2</sub> at 273&#xa0;K characterization with the new set of SO<sub>2</sub> isotherms in the rMD model. By incorporating the heterogeneous model in the characterization process, we have considerably improved the agreement between experimental and simulated isotherms for both carbons. The use of the rMD heterogeneous kernel will enable new adsorption predictions for adsorbates where previous homogeneous models have failed.</p>

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Prediction of SO2 adsorption in activation carbon: homogeneous versus heterogeneous models

  • 期刊论文

  • 发表日期：

    2025年10月25日

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  • Danielle L. Montenegro,
  • Daniel V. Gonçalves,
  • José C. A. Oliveira,
  • Madson L. Magalhães,
  • Davi D. S. Moreira,
  • Juliana A. Coelho,
  • Moises Bastos-Neto,
  • Djalma R. da Silva,
  • Sebastião M. P. Lucena

摘要

The prediction of adsorption in carbonaceous materials via molecular simulation is a challenging task. Unlike zeolites and MOFs, carbons are amorphous. Homogeneous activated carbon models are commonly used for characterization. Here, we demonstrate that, despite their relative success, homogeneous models are inadequate for predicting the adsorption of SO2, a contaminant in flue gases that interferes with CO2 capture processes. To address this issue properly, we have developed a new set of SO2 isotherms based on a heterogeneous reactive model (rMD). The isotherms were calculated using the Monte Carlo method in the grand canonical ensemble. Two samples of commercial carbons, C141 and WV1050, had their SO2 adsorption capacities predicted by combining the regular N2 at 77 K and CO2 at 273 K characterization with the new set of SO2 isotherms in the rMD model. By incorporating the heterogeneous model in the characterization process, we have considerably improved the agreement between experimental and simulated isotherms for both carbons. The use of the rMD heterogeneous kernel will enable new adsorption predictions for adsorbates where previous homogeneous models have failed.