Ho Thi H, Hoang Nguyen-Hieu, Wilhelmsen Øivind, Trinh Thuat T
Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, 70000, Vietnam.
Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University, Ho Chi Minh City, 700000, Vietnam.
Sci Rep. 2024 Apr 21;14(1):9135. doi: 10.1038/s41598-024-59754-5.
Stone wool is widely used as an efficient thermal insulator within the construction industry; however, its performance can be significantly impacted by the presence of water vapor. By altering the material's characteristics and effective thermo-physical properties, water vapor can reduce overall efficacy in various environmental conditions. Therefore, understanding water adsorption on stone wool surfaces is crucial for optimizing insulation properties. Through the investigation of interaction between water molecules and calcium aluminosilicate (CAS) phase surfaces within stone wool using density functional theory (DFT), we can gain insight into underlying mechanisms governing water adsorption in these materials. This research aims to elucidate the molecular-level interaction between water molecules and CAS surfaces, which is essential for understanding fundamental properties that govern their adsorption process. Both dissociative and molecular adsorptions were investigated in this study. For molecular adsorption, the adsorption energy ranged from 84 to 113 kJ mol depending on surface orientation. A wider range of adsorption energy ( 132 to 236 kJ mol ) was observed for dissociative adsorption. Molecular adsorption was energetically favored on (010) surfaces while dissociative adsorption was most favorable on (111) surfaces. This DFT study provides valuable insights into the water adsorption behavior on low index surfaces of CAS phase in stone wool, which can be useful for designing effective strategies to manage moisture-related issues in construction materials. Based on these findings, additional research on the dynamics and kinetics of water adsorption and desorption processes of this thermal isolation material is suggested.
岩棉作为一种高效的隔热材料在建筑行业中被广泛使用；然而，其性能会受到水蒸气存在的显著影响。通过改变材料的特性和有效的热物理性质，水蒸气会在各种环境条件下降低整体效能。因此，了解岩棉表面的水吸附对于优化隔热性能至关重要。通过使用密度泛函理论（DFT）研究岩棉中水分子与钙铝硅酸盐（CAS）相表面之间的相互作用，我们可以深入了解这些材料中水吸附的潜在机制。本研究旨在阐明水分子与CAS表面之间的分子水平相互作用，这对于理解控制其吸附过程的基本性质至关重要。本研究对解离吸附和分子吸附都进行了研究。对于分子吸附，根据表面取向，吸附能范围为84至113 kJ·mol 。对于解离吸附，观察到更宽范围的吸附能（132至236 kJ·mol ）。分子吸附在（010）表面上在能量上更有利，而解离吸附在（111）表面上最有利。这项DFT研究为岩棉中CAS相低指数表面上的水吸附行为提供了有价值的见解，这对于设计有效的策略来处理建筑材料中与水分相关的问题可能是有用的。基于这些发现，建议对这种隔热材料的水吸附和解吸过程的动力学和动力学进行进一步研究。
