Nanoscale insights into NASH under high-velocity fluids erosion: A molecular dynamics study

The poor durability of geopolymer is a major factor hindering its application, and erosion from high-velocity fluids exacerbates this drawback. This study aimed to characterize the microstructural features of geopolymer under high-velocity fluids erosion and investigate the influence of harmful ions on erosion damage. Models of geopolymer/water solution and geopolymer/NaCl solution were constructed to simulate the erosion of geopolymer by high-velocity fluids. The results indicated that under high-velocity fluids erosion, most of the atoms on the surface of the geopolymer experienced leaching, indicating destruction of the substrate. Additionally, water molecules in solution were able to form hydrogen bonds to the substrate surface, accelerating its degradation. Under NaCl solution erosion, Na ions interacted with the exposed bridging oxygen in the geopolymer, and ion exchange occurred between Na ions and the substrate, making the substrate more unstable and leaching more pronounced. The findings of this study provide nanoscale insights into the erosion resistance of geopolymer that could guide the development of new erosion-resistant materials and methods. •The nanoscale erosion mechanism of NASH under high-speed flow was investigated.•Na, Si, bridging oxygen and water molecules escaped from NASH under the erosion effect.•The exchange of Na atoms in NaCl solution and NASH intensified the erosion process.