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Understanding hydration reactions, mechanical properties, thermal expansion, and organic interfacial interactions of calcium sulfate hydrates from the atomic scale
Cement and Concrete Research ( IF 10.9 ) Pub Date : 2024-12-08 , DOI: 10.1016/j.cemconres.2024.107740
Ratan K. Mishra, Samir Darouich, Pieter J. in 't Veld, Robert J. Flatt, Hendrik Heinz

Calcium sulfates such as anhydrite, hemihydrate, and gypsum are used extensively in building materials, wall board, and biomaterials. The correlation between nanoscale structure and macroscopic properties, however, remains incompletely understood. We employed molecular dynamics simulations with the Interface Force Field (IFF) to examine sensitive hydration reactions, anisotropic thermal and mechanical properties, as well as (hkl) specific adsorption of organic modifiers. Computed thermal transitions between calcium sulfate phases, directional coefficients of thermal expansion, and directional mechanical properties agree exceptionally well with partially known experimental measurements, provide missing data and mechanistic understanding at the atomic scale. Polymeric naphthalene sulfonate-formaldehyde condensates exhibit strong, selective adsorption to the hemihydrate (001) surface. The polymer conformations and facet-specific binding affinities explain the delayed hydration of calcium sulfate hemihydrate to gypsum. The simulation methods can be applied to predict crystal growth and properties of sulfate-containing multiphase materials from atoms to the micrometer scale.

中文翻译:


从原子尺度了解硫酸钙水合物的水合反应、机械性能、热膨胀和有机界面相互作用



硬石膏、半水合物和石膏等硫酸钙广泛用于建筑材料、墙板和生物材料。然而,纳米级结构和宏观特性之间的相关性仍不完全清楚。我们采用界面力场 (IFF) 的分子动力学模拟来检查敏感的水合反应、各向异性热和机械性能,以及 (hkl) 有机改性剂的特异性吸附。计算出的硫酸钙相之间的热转变、热膨胀的定向系数和定向机械性能与部分已知的实验测量结果非常吻合,在原子尺度上提供了缺失的数据和机理理解。聚合物萘磺酸盐-甲醛缩合物对半水合物 (001) 表面表现出强烈的选择性吸附。聚合物构象和刻面特异性结合亲和力解释了硫酸钙半水合物对石膏的延迟水合。仿真方法可用于预测从原子到微米级的含硫酸盐多相材料的晶体生长和性质。
更新日期:2024-12-08
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