Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study
Abstract 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 ov...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2024-04-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-024-59754-5 |
| _version_ | 1797199503480061952 |
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| author | Thi H. Ho Nguyen-Hieu Hoang Øivind Wilhelmsen Thuat T. Trinh |
| author_facet | Thi H. Ho Nguyen-Hieu Hoang Øivind Wilhelmsen Thuat T. Trinh |
| author_sort | Thi H. Ho |
| collection | DOAJ |
| description | Abstract 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 $$^{-1}$$ - 1 depending on surface orientation. A wider range of adsorption energy ( $$-$$ - 132 to $$-$$ - 236 kJ mol $$^{-1}$$ - 1 ) 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. |
| first_indexed | 2024-04-24T07:16:47Z |
| format | Article |
| id | doaj.art-d9cbbf63c47244969723c2caf7218f77 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-24T07:16:47Z |
| publishDate | 2024-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-d9cbbf63c47244969723c2caf7218f772024-04-21T11:16:51ZengNature PortfolioScientific Reports2045-23222024-04-0114111410.1038/s41598-024-59754-5Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT studyThi H. Ho0Nguyen-Hieu Hoang1Øivind Wilhelmsen2Thuat T. Trinh3Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang UniversityDepartment of Materials and Nanotechnology, SINTEF IndustryPorelab, Department of Chemistry, Norwegian University of Science and Technology, NTNUPorelab, Department of Chemistry, Norwegian University of Science and Technology, NTNUAbstract 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 $$^{-1}$$ - 1 depending on surface orientation. A wider range of adsorption energy ( $$-$$ - 132 to $$-$$ - 236 kJ mol $$^{-1}$$ - 1 ) 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.https://doi.org/10.1038/s41598-024-59754-5 |
| spellingShingle | Thi H. Ho Nguyen-Hieu Hoang Øivind Wilhelmsen Thuat T. Trinh Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study Scientific Reports |
| title | Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study |
| title_full | Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study |
| title_fullStr | Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study |
| title_full_unstemmed | Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study |
| title_short | Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study |
| title_sort | water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool a dft study |
| url | https://doi.org/10.1038/s41598-024-59754-5 |
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