Research progress on molecular dynamics simulation of geopolymer based on scientometrics

As a low-carbon emission material, geopolymers are regarded as a potential substitute for ordinary Portland cement due to their excellent mechanical properties and durability. Molecular dynamics (MD) simulation has become a key tool for revealing their structure-property relationships at the atomic scale. To systematically map the research landscape, this review employs a scientometric method to quantitatively analyze 116 relevant articles from the Web of Science between 2007 and 2025. The results indicate that: (1) The annual cumulative number of publications showed an exponential growth trend (fitting R 2 > 0.95), which is expected to reach about 150 by 2026, confirming its rapid development trend. (2) Timezone evolution mapping reveals a shift in research focus from fundamental material performance (2007–2019) to performance optimization and application-oriented studies (2020–2025). (3) Keyword co-occurrence analysis identifies eight core research clusters. Among them, four major themes, namely 'alkali-activated materials,' 'mechanical properties,' and 'additive manufacturing,' were found to be the most prominent and will be the focus of this review. Through quantitative data, this review delineates the evolution of geopolymer MD simulation research from 'mechanism-structure' to 'environment-application,' aiming to provide a theoretical basis and guidance for future research directions. With the advancement of technology, research on geological polymers based on MD methods has rapidly become a hot topic. This review aims to integrate existing research findings and systematically summarize and review the application studies of MD theory in the micro-mechanism of geopolymer material formation, the relationship between the microstructure and properties of geopolymers, and the interaction between geopolymers and geological fluids. It also looks forward to future molecular dynamics simulation studies of geological polymers, aiming to provide a theoretical foundation and direction for the further. • Methodological innovation: For the first time, scientometrics and knowledge mapping technology systems were applied to the field of molecular dynamics (MD) simulation of geopolymers (2007-2025), breaking through the limitations of qualitative descriptions in traditional reviews and objectively revealing the development context of the field through visual means. • Multi-dimensional dynamic analysis: Draw a trend map of annual publication volume and quantify the evolution trajectory of research. The keyword time zone evolution and clustering map are constructed to track the theme transition path of ' mechanism → structure → environment → application '. Analyze highly cited literature and anchor milestone achievements in the field. • Structural system reconstruction: The knowledge framework with ' micro-mechanism-structural design-environmental response-engineering application ' as the main line is pioneered to provide a logically clear cognitive map for subsequent research and help researchers quickly locate key scientific issues.