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

Ling Yu Xu, Yazan Alrefaei, Yan Shuai Wang, Jian Guo Dai

Research output: Journal article publicationReview articleAcademic researchpeer-review

5 Citations (Scopus)


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.

Original languageEnglish
Article number122196
JournalConstruction and Building Materials
Publication statusPublished - 22 Mar 2021


  • Alkali-activated materials
  • Modeling
  • Molecular dynamics
  • N-A-S-H
  • Structure

ASJC Scopus subject areas

  • Civil and Structural Engineering
  • Building and Construction
  • Materials Science(all)

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