Multi-Scale and Multi-Physics Modeling of Geopolymer Cement Composites

Ange-Therese Akono, University of Illinois at Urbana-Champaign

Usage Details

This proposal aims at employing finite element analysis and molecular dynamics at extreme scales to investigate the processing-microstructure-properties relationships in inorganic polysialates or geopolymer cements from the nanometer length scale up to the macroscopic length-scale. The numerical model will be validated against results from multi-scale experiments. High performance computing will enable us to (1) simulate large structures with millions of grains and interfaces and (2) bridge the molecular and continuum length-scales. The expected outcome is a 3-D mechanistic framework that can be used to design strong geopolymer composites with a wide range of applications including advanced low-emitting construction materials, recycling of type F fly ash, low-level radioactive waste encapsulation, fire-and-corrosion-resistant coatings and thermal barrier coatings.

Broadly speaking, the proposed research will foster national and societal welfare through sustainable construction materials, affordable housing and efficient energy schemes. By generating novel enhanced-performance construction materials with a low carbon footprint, the proposed investigation will contribute to climate change mitigation. Moreover, the research findings will advance the design of high-performance and inexpensive building materials so as to provide affordable housing to a larger segment of the population, especially in economically-challenged areas. Last but not least, the knowledge gained and the computational models developed will foster the rise of a new breed of cement-based materials for long-term containment of nuclear waste.