Computational screening methods have changed the way new materials and processes are discovered and designed. For adsorption-based gas separations and carbon capture, recent efforts have been directed toward the development of multiscale and performance-based screening workflows where we can go from the atomistic structure of an adsorbent to its equilibrium and transport properties at different scales, and eventually to its separation performance at the process level. The objective of this work is to review the current status of this new approach, discuss its potential and impact on the field of materials screening, and highlight the challenges that limit its application. We compile and introduce all the elements required for the development, implementation, and operation of multiscale workflows, hence providing a useful practical guide and a comprehensive source of reference to the scientific communities who work in this area. Our review includes information about available materials databases, state-of-the-art molecular simulation and process modeling tools, and a complete catalogue of data and parameters that are required at each stage of the multiscale screening. We thoroughly discuss the challenges associated with data availability, consistency of the models, and reproducibility of the data and, finally, propose new directions for the future of the field.

中文翻译：

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基于性能的碳捕获多孔材料筛选

计算筛选方法改变了新材料和新工艺的发现和设计方式。对于基于吸附的气体分离和碳捕获，最近的努力已针对开发多尺度和基于性能的筛选工作流程，我们可以从吸附剂的原子结构到不同尺度的平衡和传输特性，并最终其在过程级别的分离性能。这项工作的目的是回顾这种新方法的现状，讨论其对材料筛选领域的潜力和影响，并强调限制其应用的挑战。我们汇编并介绍了多尺度工作流的开发、实施和操作所需的所有元素，因此，为在该领域工作的科学界提供了有用的实用指南和全面的参考资料。我们的审查包括有关可用材料数据库、最先进的分子模拟和过程建模工具的信息，以及多尺度筛选每个阶段所需的完整数据和参数目录。我们彻底讨论了与数据可用性、模型一致性和数据可重复性相关的挑战，最后，为该领域的未来提出了新的方向。以及多尺度筛选每个阶段所需的完整数据和参数目录。我们彻底讨论了与数据可用性、模型一致性和数据可重复性相关的挑战，最后，为该领域的未来提出了新的方向。以及多尺度筛选每个阶段所需的完整数据和参数目录。我们彻底讨论了与数据可用性、模型一致性和数据可重复性相关的挑战，最后，为该领域的未来提出了新的方向。