de Oliveira Jose Carlos Alexandre, Galdino Ana Luisa, Gonçalves Daniel V, Silvino Pedro F G, Cavalcante Celio L, Bastos-Neto Moises, Azevedo Diana C S, Lucena Sebastiao M P
Departamento de Engenharia Química, Campus do Pici, Universidade Federal do Ceará, Fortaleza - CE, Brasil.
Front Chem. 2021 Jan 28;8:595230. doi: 10.3389/fchem.2020.595230. eCollection 2020.
We propose a pore size analysis methodology for carbonaceous materials that reduces complexity while maintaining the significant elements of the structure-property relationship. This method chooses a limited number of representative pores, which will constitute a simplified kernel to describe the pore size distribution (PSD) of an activated carbon. In this study we use the representative pore sizes of 7.0, 8.9, 18.5, and 27.9 Å and N isotherms at 77.4 K to determine the PSD which is later applied to predict the adsorption equilibrium of other gases. In this study we demonstrate the ability to predict adsorption of different gas molecules on activated carbon from the PSD generated with representative pores (PSD). The methodology allows quick solutions for large-scale calculations for carbonaceous materials screening, in addition to make accessible an easily understood and prompt evaluation of the structure-property relationship of activated carbons. In addition to the details of the methodology already tested in different fields of application of carbonaceous materials, we present a new application related to the removal of organic contaminants in dilute aqueous solutions.
我们提出了一种用于碳质材料的孔径分析方法，该方法在保持结构-性能关系重要元素的同时降低了复杂性。此方法选择有限数量的代表性孔隙，这些孔隙将构成一个简化的核心来描述活性炭的孔径分布（PSD）。在本研究中，我们使用7.0、8.9、18.5和27.9 Å的代表性孔径以及77.4 K下的N等温线来确定PSD，随后将其应用于预测其他气体的吸附平衡。在本研究中，我们展示了根据由代表性孔隙生成的PSD预测不同气体分子在活性炭上吸附的能力。该方法除了能为碳质材料筛选的大规模计算提供快速解决方案外，还能对活性炭的结构-性能关系进行易于理解且迅速的评估。除了在碳质材料不同应用领域已测试的方法细节外，我们还展示了一个与去除稀水溶液中有机污染物相关的新应用。
