This paper presents a comprehensive review of the application of molecular dynamics simulation in concrete research. The study addresses the background and significance of the topic, providing an overview of the principles, applications, and types of molecular dynamics simulation, with a particular focus on its role in enhancing the understanding of concrete properties. Moreover, it critically examines existing research studies that employ molecular dynamics simulation in concrete research, highlighting the associated benefits and limitations. The paper further investigates various simulation techniques and models employed in concrete research, offering a comparative analysis of their effectiveness. Additionally, the study explores future directions and identifies research needs in the field of molecular dynamics simulation in concrete, while also discussing the potential impact of this approach on the sustainability of the construction industry. By providing a comprehensive overview and critical analysis, this review serves as a valuable resource for researchers and practitioners interested in leveraging molecular dynamics simulation for advancing concrete science and engineering
