Cation-exchanged zeolites have significant potential for capture of CO₂ from a wide variety of mixtures containing N₂, H₂, alkanes and alkenes. The strong coulombic interactions of CO₂ with extra-framework cations result in strong binding and selective capture. Published experimental data on mixture adsorption indicate that the Ideal Adsorbed Solution Theory (IAST) fails to provide accurate estimates of mixture adsorption equilibrium. The reasons for the quantitative failure of IAST estimates are investigated with the aid of Configurational-Bias Monte Carlo (CBMC) simulations of mixture adsorption. Computational snapshots indicate that the failure of the IAST is traceable to inhomogeneous distribution of adsorbates within the zeolite framework.

阳离子交换沸石具有从包含N ₂，H ₂，烷烃和烯烃的多种混合物中捕获CO _2的巨大潜力。CO ₂的强烈库仑相互作用带有额外骨架的阳离子会产生强大的结合力和选择性捕获。已发布的有关混合物吸附的实验数据表明，理想吸附溶液理论（IAST）无法提供混合物吸附平衡的准确估算。借助Configuration-Bias Monte Carlo（CBMC）的混合物吸附模拟研究了IAST估计值定量失败的原因。计算快照表明，IAST的失败可追溯到沸石骨架内吸附物的不均匀分布。