The possibility of using geopolymer instead of Portland cement could effectively reduce carbon dioxide emissions from cement manufacturing. Fibre-reinforced self-compacting geopolymers have great potential in civil engineering applications, such as chord member grouting for concrete-filled steel tubular truss beams. However, to the best of the authors’ knowledge, the quantitative relationship between FF and the properties of the fibre-reinforced geopolymer has been rarely reported. In this research, 26 groups of mixtures were used to study the influence of the polypropylene fibre factor (FF) on the flowability and mechanical properties and also the compactness of the fibre-reinforced self-compacting geopolymer. At the same volume fraction, geopolymers with long fibres present worse flowability than those having short fibres due to the easier contacting of long fibres. By growing the FF the influence of fibre addition on the V-funnel flow rate is more significant than the slump spread. This can be ascribed to the consequence of fibre addition and friction by the V-funnel which estimates the restrained deformability. For FF lesser than critical factor Fc = 100, influence of fibres is negligible and fibres are far apart from each other and, thus, they cannot restrict cracking under load and transfer the load to improve the mechanical properties. For FF between the Fc = 100 and density factor Fd = 350, a noteworthy enhancement of mechanical properties was obtained and the geopolymer was still adequately workable to flow by weight of self, without any symbols of instability and fibre clumping. Under this condition, better fibre dispersal and reinforcing productivity can lead to better hardened properties. For FF higher than Fd = 350, fibres tend to come to be entwined together and form clumping resulting from the fibre balling, resulting in worse hardened properties. This research offers a sensible basis for the application of the workability regulator of the fresh properties of fibre-reinforced geopolymer as an operative way to basically obtain ideal mechanical properties.

Molecular dynamics (MD) is an important method for studying the molecular and atomic scale of cement (geopolymer)-based composites which provides an effective method for the optimal design of cementitious materials. In this paper, the research progress of MD simulation in Portland cement and geopolymer-based materials is discussed in detail, including molecular structure models of calcium silicate hydrate, calcium aluminosilicate hydrate, sodium aluminum silicate hydrate gel, and auxiliary experimental techniques. The basic mechanical properties of calcium silicate hydrate, calcium aluminosilicate hydrate and sodium aluminum silicate hydrate in Portland cement-based materials (CBM) and geopolymer-based materials are reviewed. In addition, the dynamic simulation of the interface between CBM and reinforcement materials such as rebar, synthetic fibers, plant fibers and nanoparticles is also discussed. Through the macroscopic experimental results of cement (geopolymer)-based materials and the performance analysis of an MD microscopic model, MD helps to better explain the macroscopic properties of materials, and can quickly and conveniently analyze the mechanical properties, transport properties and interface properties of composite materials, so as to improve the fine design of cement (geopolymer)-based materials. Existing structural models and force fields are affected by environment and time, and MD simulation shows great differences in application range and characterization ability. It is necessary to further study and reveal the internal mechanism for improving concrete performance through a large number of experiments and MD simulation, and lay a theoretical foundation for preparing the next generation of (super) high-performance concrete.