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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 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 depending on surface orientation. A wider range of adsorption energy (- 132 to - 236 kJ mol-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

Category

Academic article

Client

  • Research Council of Norway (RCN) / 269399
  • EU – Horizon Europe (EC/HEU) / 101084623
  • Research Council of Norway (RCN) / 262644
  • Research Council of Norway (RCN) / 308770

Language

English

Author(s)

Affiliation

  • Van Lang University
  • SINTEF Industry / Materials and Nanotechnology
  • Norwegian University of Science and Technology
  • SINTEF Energy Research / Gassteknologi

Year

2024

Published in

Scientific Reports

ISSN

2045-2322

Publisher

Nature Portfolio

Volume

14

Issue

1

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