Atomistic exploration of unfrozen water film connection modes in CSH gel pores

Abstract

Significant changes in concrete's internal structure profoundly affect its performance across varied environmental conditions. Concrete behaves differently in low-temperature environments compared to room temperature due to phase transitions and the freezing of pore water within its matrix. However, understanding the microstructure within cementitious material's gel pores under low-temperature conditions, especially the ice-water-matrix connection mode, has remained elusive. Our molecular dynamics simulations have unveiled that pore size and temperature wield a considerable influence on the connection mode within these gel pores. We have delved deeply into the melting process of ice crystals and the intricate nature of unfrozen water films (UWFs) across different temperatures and pore sizes. The results elucidate that pore size's impact on the connection mode largely hinges on whether gel pores of specific sizes can retain an intact ice layer. At lower temperatures, thinner UWFs emerge, revealing at the nanoscale a reduction in the layers of water molecules within the connection structure. Additionally, we have observed the pivotal role played by calcium ions and water-like molecules in substituting within the matrix's connection structure. These findings offer theoretical insights for construction practices in cold regions, enhancing our ability to predict concrete behavior under low-temperature conditions.