The ability to experimentally control the structural features of activated carbons (ACs), combined with current advances in modeling carbon-based materials at the atomic level, allows one to build predictive models for the process design of novel applications. This contribution is devoted to molecular simulations of CO₂ in ACs, starting from building the atomistic adsorbent model, validated with experimental results, and simulating its application for CO₂ capture and separation by adsorption. Single components and competitive adsorption data of binary mixtures from different industrial streams (e.g., CO₂/N₂ and CO₂/CH₄) were obtained by Grand Canonical Monte Carlo (GCMC) simulations, performed under typical operating conditions for the separation of streams associated with post-combustion and natural gas sweetening. We employed a previously published modeling technique to represent ACs, based on packing noninterconnected functionalized fragments of carbon sheets with surface heterogeneities. GCMC simulations were first used to calculate adsorption isotherms and isosteric heats to analyze the performance of the ACs for CO₂ capture. Predicted process parameters such as working capacities and purities were evaluated and complemented with energetic performance for swing adsorption processes, with and without preadsorbed traces of water. Results show that the presence of preadsorbed water does not significantly affect the adsorption performance, but it influences the energy consumption of the process. Furthermore, a small amount of water can improve the CO₂ capture performance in some specific cycles at low pressures.

中文翻译：

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实验数据与分子模拟数据相结合确定枣籽活性炭在CO ₂挥杆吸附中的性能

通过实验控制活性炭（AC）的结构特征的能力，再加上在原子级对碳基材料进行建模的最新进展，可以为新型应用的工艺设计建立预测模型。从建立原子吸附模型，经实验结果验证并模拟其在通过吸附进行CO ₂捕集和分离中的应用开始，这一贡献致力于AC中CO _2的分子模拟。来自不同工业流（例如，CO ₂ / N ₂和CO ₂ / CH _4）的二元混合物的单一组分和竞争性吸附数据）是通过典型的蒙特卡洛（GCMC）模拟获得的，该模拟是在典型操作条件下进行的，用于分离与后燃烧和天然气脱硫有关的物流。我们基于包装具有表面异质性的碳板的非互连功能化片段，采用了以前发布的建模技术来表示AC。首先使用GCMC模拟来计算吸附等温线和等渗热，以分析AC对CO ₂的性能捕获。评估了预测的工艺参数，例如工作能力和纯度，并在有或没有预吸附痕量水的情况下，对摆动吸附过程的高能性能进行了补充。结果表明，预吸附水的存在不会显着影响吸附性能，但会影响过程的能耗。此外，在低压下的某些特定循环中，少量的水可以改善CO _2的捕集性能。