Computational frameworks have been under specific attention within the last two decades. Molecular Dynamics (MD) simulations, identical to the other computational approaches, try to address the unknown question, lighten the dark areas of unanswered questions, to achieve probable explanations and solutions. Owing to their complex microporous structure on one side and the intricate biochemical nature of various materials used in the structure, separative membrane materials possess peculiar degrees of complications. More notably, as nanocomposite materials are often integrated into separative membranes, thin-film nanocomposites and porous separative nanocomposite materials could possess an additional level of complexity with regard to the nanoscale interactions brought to the structure. This critical review intends to cover the recent methods used to assess membranes and membrane materials. Incorporation of MD in membrane technology-related fields such as desalination, fuel cell-based energy production, blood purification through hemodialysis, etc., were briefly covered. Accordingly, this review could be used to understand the current extent of MD applications for separative membranes. The review could also be used as a guideline to use the proper MD implementation within the related fields.

在过去的二十年中，计算框架一直受到特别关注。分子动力学 (MD) 模拟与其他计算方法相同，试图解决未知问题，照亮未回答问题的黑暗区域，以实现可能的解释和解决方案。由于其一侧具有复杂的微孔结构以及该结构中使用的各种材料的复杂生化性质，分离膜材料具有特殊程度的复杂性。更值得注意的是，由于纳米复合材料通常被集成到分离膜中，薄膜纳米复合材料和多孔分离纳米复合材料在纳米级相互作用方面可能具有额外的复杂性。这篇批判性评论旨在涵盖最近用于评估膜和膜材料的方法。简要介绍了 MD 在膜技术相关领域的应用，如海水淡化、基于燃料电池的能源生产、血液透析净化等。因此，本综述可用于了解分离膜 MD 应用的当前范围。该审查还可以用作在相关领域内使用适当的 MD 实施的指南。