Amorphous solid

Materials science

Dynamics (music)

Computer science

Acoustics

Physics

Nanotechnology

Organic chemistry

Geopolymer

Cement

Molecular dynamics

Computational chemistry

Aluminate

Artificial intelligence

Composite material

Sodium silicate

Chemistry

Hydrate

System dynamics

Compressive strength

Molecular model

Construction and Building Materials

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.

Recent advances in molecular dynamics simulation of the N-A-S-H geopolymer system: modeling, structural analysis, and dynamics