Geopolymer binders have attracted considerable attention in experimental research, in which their formation mechanism, molecular structure types, and the evolution of their amorphous products have been identified to a wide extent. However, significant challenges and barriers were found in the numerical modeling of such kind of materials. This paper reviews the recently released molecular dynamics (MD) simulation studies associated with the sodium-aluminate-silicate-hydrate (N-A-S-H) type gels that are the main products in geopolymer binders. The data related to the modeling methods, thermodynamics, structural properties, and dynamics behavior of N-A-S-H type gels are collected and evaluated. Despite the limited available literature, the utilization of MD simulation enables exploring the micro-scale properties and structural evolution of geopolymer materials. Future perspectives show that understanding N-A-S-H type gels through MD modeling lays a theoretical foundation for the practical engineering applications of geopolymer materials.

地聚合物粘合剂在实验研究中引起了相当大的关注，其中已广泛地识别了它们的形成机理，分子结构类型和其无定形产物的演变。但是，在这类材料的数值建模中发现了巨大的挑战和障碍。本文回顾了最近发布的分子动力学（MD）模拟研究，这些研究与铝酸钠硅酸盐水合物（NASH）型凝胶有关，后者是地质聚合物粘合剂的主要产品。收集并评估与NASH型凝胶的建模方法，热力学，结构性质和动力学行为有关的数据。尽管文献有限，利用MD模拟可以探索地质聚合物材料的微观性质和结构演变。未来的前景表明，通过MD建模了解NASH型凝胶为地质聚合物材料的实际工程应用奠定了理论基础。