Thermal processes play a crucial role in the durability problems related to ettringite formation and the applications of ettringite for thermal energy storage. The complete characterization of the thermal response of ettringite requires the knowledge of how the thermoelastic properties of the materials evolve with the relative humidity and temperature. Here, molecular dynamics simulations are deployed to provide ettringite's thermoelastic properties, including the collapsing ettringite and metaettringite domains. The thermoelastic properties remain stable for RH ranging from 10 to 100 % at ambient temperature. The properties evolve linearly with the temperature in the range 278–328 K. Results from simulations show a good agreement with the experimental data available, building confidence in the use of molecular simulations to provide the property data in the conditions in which there is no experimental data available (as is the case of low RH conditions).

热过程在与钙矾石形成相关的耐久性问题和钙矾石在热能储存中的应用中起着至关重要的作用。钙矾石热响应的完整表征需要了解材料的热弹性如何随相对湿度和温度变化。在这里，分子动力学模拟被用来提供钙矾石的热弹性特性，包括崩塌的钙矾石和偏钙矾石域。在环境温度下 10 至 100 % 的 RH 范围内，热弹性性能保持稳定。这些特性在 278-328 K 范围内随温度线性变化。模拟结果与可用的实验数据非常吻合，