Despite more than a century of research, drying shrinkage still causes unwanted stresses and cracks in our concrete infrastructures. This is partly due to the lack of understanding of the underlying mechanisms governing the drying shrinkage in cementitious materials. Inspired by the tremendous impact of atomistic simulations on materials science, we expect such innovative simulation techniques to hold a key to unlocking the enigmatic nature of drying shrinkage at the nanoscale. In this treatise, we first introduce basic physics concepts and atomistic simulation methods in detail. Afterward, we discuss the progress brought by atomistic simulations in understanding the drying shrinkage in cementitious materials and other nanoporous and nanolayered systems. This review also highlights important remaining fundamental questions and practical issues regarding drying shrinkage and delineates how atomistic simulations can help resolve them.

尽管经过一个多世纪的研究，干燥收缩仍然会在我们的混凝土基础设施中造成不必要的应力和裂缝。这部分是由于缺乏对控制胶结材料干燥收缩的潜在机制的了解。受原子模拟对材料科学的巨大影响的启发，我们希望这种创新的模拟技术成为解开纳米级干燥收缩神秘性质的关键。在这篇论文中，我们首先详细介绍了基本的物理概念和原子模拟方法。然后，我们讨论了原子模拟在理解胶凝材料和其他纳米多孔和纳米层系统中的干燥收缩方面所带来的进展。