ABSTRACT

The global demand for clean and potable water continuously increased due to expanding population and pollution. Water contamination by anionic compounds, heavy metals, and other pollutants is growing globally and needs to be investigated to find proper strategies leading to improve water quality and reduce water scarcity. Several processes have been used to purify and renew water, but they each have limitations. Processes using membranes for water purification are promising. They found uses for environmental applications as molecular filters. This review aims to show the performance of molecular dynamics (MD) simulations in membrane technologies to increase the knowledge of membrane-based water purification purposes. Through MD simulations, dynamic and static features of membrane separation systems can be evaluated on the atomic scale. This paper reviews recent developments in membrane-based wastewater treatment giving insights obtained from MD simulations. Also, the basics of MD, properties, mechanisms, and its limitations were discussed.

摘要

由于人口增长和污染，全球对清洁饮用水的需求不断增加。阴离子化合物、重金属和其他污染物造成的水污染在全球范围内日益严重，需要进行研究以找到改善水质和减少水资源短缺的适当策略。已使用多种工艺来净化和更新水，但它们各自都有局限性。使用膜进行水净化的工艺前景广阔。他们发现了作为分子过滤器的环境应用的用途。本综述旨在展示分子动力学（MD）模拟在膜技术中的性能，以增加对基于膜的水净化目的的了解。通过MD模拟，可以在原子尺度上评估膜分离系统的动态和静态特征。本文回顾了膜法废水处理的最新进展，并给出了从分子动力学模拟中获得的见解。此外，还讨论了 MD 的基础知识、特性、机制及其局限性。