This review concentrates on the advances of atomistic molecular simulations to design and evaluate amorphous microporous polymeric materials for CO₂ capture and separations. A description of atomistic molecular simulations is provided, including simulation techniques, structural generation approaches, relaxation and equilibration methodologies, and considerations needed for validation of simulated samples. The review provides general guidelines and a comprehensive update of the recent literature (since 2007) to promote the acceleration of the discovery and screening of amorphous microporous polymers for CO₂ capture and separation processes.

中文翻译：

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建模用于CO ₂捕获和分离的非晶微孔聚合物

这篇综述集中在原子分子模拟的进展上，以设计和评估用于CO ₂捕获和分离的无定形微孔聚合物材料。提供了对原子分子模拟的描述，包括模拟技术，结构生成方法，弛豫和平衡方法以及对模拟样品进行验证所需的注意事项。该综述提供了一般指导方针和最近文献（自2007年以来）的全面更新，以促进对用于CO ₂捕获和分离过程的无定形微孔聚合物的发现和筛选的加速。