Multi-scale modeling and experimental investigations of geopolymeric gels at elevated temperatures

Kunal Kupwade-Patil, Fernando Soto, Ancy Kunjumon, Erez N. Allouche, Daniela S. Mainardi

Research output: Contribution to journalArticlepeer-review

52 Scopus citations


Geopolymers are an emerging class of cementitious binders formed by aluminum-silica rich activating materials. Experimental results indicate that geopolymer concrete is relatively stable at elevated temperatures, and could be possibly utilized in applications such as nozzles, aspirators and refractory linings. Geopolymer grouts with a Si: Al ratio of about 2:1 exhibited superior performance at elevated temperatures than lower geopolymer grouts, with lower Si:Al ratio. Sodium-alumino-silicate-hydrate and potas-sium-alumino-silicate- hydrate are primary products of geopolymer gels, and models of those systems were investigated using density functional theory, molecular mechanics and molecular dynamics in order to elucidate their behavior at different temperatures and varying Si:Al ratios.

Original languageEnglish (US)
Pages (from-to)164-177
Number of pages14
JournalComputers and Structures
StatePublished - 2013

All Science Journal Classification (ASJC) codes

  • Civil and Structural Engineering
  • Modeling and Simulation
  • General Materials Science
  • Mechanical Engineering
  • Computer Science Applications


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