This work contributes to the estimation of new and complementary density data for carbon dioxide (CO 2 ) confined in carbon slit pores at different conditions. Grand canonical Monte Carlo (GCMC) simulations were employed to predict the CO 2 adsorption capacities in carbon slit pores of height 20, 31.6, 63.2, 94.85 and 126.5 Å at 673.15 and 873.15 K over a pressure range of 500–4000 kPa, which corresponds to steam reforming of methane process. The bulk densities of CO 2 at these temperature and pressure conditions have been estimated via isothermal–isobaric ensemble MC simulations using the Elementary Physical Model. The predicted density shows an excellent agreement with the experimental data. The adsorption capacities of CO 2 in all the aforementioned pores at 673.15 and 873.15 K over the pressure range of 500–4000 kPa have also been estimated in the presence of wall–fluid interactions, in addition to the fluid–fluid interactions. The study on the thermodynamic phase behaviour of confined CO 2 in the presence of wall–fluid interactions showed the existence of vapour–liquid equilibria at high temperature and pressure conditions.

中文翻译：

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高温高压条件下碳狭缝孔吸附CO2的分子模拟研究

这项工作有助于估计不同条件下限制在碳狭缝孔中的二氧化碳 (CO 2 ) 的新的和补充的密度数据。采用正则蒙特卡罗 (GCMC) 模拟来预测在 673.15 和 873.15 K 的高度为 20、31.6、63.2、94.85 和 126.5 Å 的碳狭缝孔中的 CO 2 吸附容量，压力范围为 500-4000 kPa，对应于用于甲烷过程的蒸汽重整。在这些温度和压力条件下，CO 2 的体积密度已通过等温-等压集合 MC 模拟使用基本物理模型进行估算。预测的密度与实验数据非常吻合。CO 2 在上述所有孔中的吸附容量分别为 673.15 和 873。除了流体 - 流体相互作用之外，在存在壁 - 流体相互作用的情况下，还估计了 500-4000 kPa 压力范围内的 15 K。对存在壁-流体相互作用的受限 CO 2 的热力学相行为的研究表明，在高温和高压条件下存在汽-液平衡。