Abstract There is no consensus on the physical origin of alkali-silica reaction (ASR) damage in concrete. Atomic-level detail on the intermolecular interactions of ASR products with water is critical to understand the development and to propose solutions to mitigate ASR. We combine molecular dynamics and Monte Carlo simulations to model ASR products under sorption. The hydration of shlykovite, a naturally occurring phyllosilicate structurally similar to ASR products, is analyzed with atomic-level detail. Sodium and potassium, the most relevant alkali in ASR, are considered as charge balancing cations in shlykovite. Intra- and inter-layer water content and volume remain stable under sorption at ambient pressure, which corroborates that swelling of crystalline products cannot be at the origin of ASR damage. Also, we provide the effective interactions of Na- and K-shlykovite under water-saturated conditions. These potentials of mean force can be used in mesoscale simulations to test other mechanisms of ASR damage.

中文翻译：

---

吸附作用下纳米晶碱-二氧化硅反应产物的分子间相互作用

摘要 关于混凝土中碱硅反应（ASR）损伤的物理起源尚未达成共识。ASR 产品与水分子间相互作用的原子级细节对于了解发展和提出减轻 ASR 的解决方案至关重要。我们结合分子动力学和蒙特卡罗模拟来模拟吸附下的 ASR 产品。shlykovite 是一种在结构上类似于 ASR 产品的天然页硅酸盐，其水合作用进行了原子级详细分析。钠和钾是 ASR 中最相关的碱，被认为是石板岩中的电荷平衡阳离子。在环境压力下吸附时，层内和层间的水含量和体积保持稳定，这证实了结晶产物的溶胀不是 ASR 损伤的根源。还，我们提供了 Na- 和 K-shlykovite 在水饱和条件下的有效相互作用。这些平均力的潜力可用于中尺度模拟，以测试 ASR 损坏的其他机制。