Predicted structures of calcium aluminosilicate glass as a model for stone wool fiber: effects of composition and interatomic potential

Turchi, Mattia; Perera, Sheersha; Ramsheh, S. Miri; Popel, Aleksej J.; Okhrimenko, Denis V.; Stipp, S.L.S.; Solvang, Mette; Andersson, Martin; Walsh, Tiffany R.

doi:10.1016/j.jnoncrysol.2021.120924

Cited by 7 publications

(7 citation statements)

References 46 publications

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“…A sample of bulk CAS glass was prepared as per the methodology of Turchi et al 16 , and the composition used herein corresponds to 'CAS1', i.e. 43.5 %mol CaO, 13 %mol Al 2 O 3 , 43.5 %mol SiO 2 .…”

Section: Calcium Aluminosilicate-water Interface Simulationsmentioning

confidence: 99%

“…The first stage in preparing the CAS glass slabs is the surface creation and annealing from the bulk. Details of the process for creating the bulk material have been reported by Turchi et al 16 , and a full description of the surface creation protocol including sensitivity analysis of the surface creation parameters will be provided in a future report. Note that the CAS glass slab structure used for the current study was created solely for the purposes of testing the CAS-water interfacial structure.…”

Section: Calcium Aluminosilicate-water Interface Simulationsmentioning

confidence: 99%

“…The Guillot-Sator (GS) FF 15 is a non-reactive and nonpolarizable FF developed specifically to model basaltic melts (not solid glass) relevant to CAS and stone wool compositions, and has previously been used by Turchi et al 16 to study various CAS glass compositions related to stone wool fibres. The GS FF has the added advantage of parametrization that provides for the simulation of stone wool fibre composition, notably featuring parameters allowing the incorporation of Mg 2+ , Fe 2+ , Fe 3+ , Na + and K + into CAS-like compositions, where other similar FFs currently lack this provision 17,18 .…”

Section: Introductionmentioning

confidence: 99%

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Atomistic simulations of calcium aluminosilicate interfaced with liquid water

Vuković,

Garcia,

Perera

et al. 2023

The Journal of Chemical Physics

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The dissolution behavior of calcium aluminosilicate based glass fibers, such as stone wool fibers, is an important consideration in mineral wool applications for both the longevity of the mineral wool products in humid environments and limiting the health impacts of released and inhaled fibers from the mineral wool product. Balancing these factors requires a molecular-level understanding of calcium aluminosilicate glass dissolution mechanisms, details that are challenging to resolve with experiment alone. Molecular dynamics simulations are a powerful tool capable of providing complementary atomistic insights regarding dissolution; however, they require force fields capable of describing not-only the calcium aluminosilicate surface structure but also the interactions relevant to dissolution phenomena. Here, a new force field capable of describing amorphous calcium aluminosilicate surfaces interfaced with liquid water is developed by fitting parameters to experimental and first principles simulation data of the relevant oxide-water interfaces, including ab initio molecular dynamics simulations performed for this work for the wüstite and periclase interfaces. Simulations of a calcium aluminosilicate surface interfaced with liquid water were used to test this new force field, suggesting moderate ingress of water into the porous glass interface. This design of the force field opens a new avenue for the further study of calcium and network-modifier dissolution phenomena in calcium aluminosilicate glasses and stone wool fibers at liquid water interfaces.

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Section: Calcium Aluminosilicate-water Interface Simulationsmentioning

confidence: 99%

Section: Calcium Aluminosilicate-water Interface Simulationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Atomistic simulations of calcium aluminosilicate interfaced with liquid water

Vuković,

Garcia,

Perera

et al. 2023

The Journal of Chemical Physics

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“…With these considerations, moisture can have undesirable effects on both the thermal performance and durability of stone wool insulation materials. Understanding water vapor adsorption on stone wool surfaces is essential for optimizing their resilience against moisture-related degradation while minimizing environmental impacts associated with traditional mineral fibers 12 .…”

Section: Introductionmentioning

confidence: 99%

“…This work employs density functional theory (DFT) simulations to elucidate the underlying mechanisms governing the adsorption process between water molecules and CAS surfaces at the molecular level in order to bridge this gap and gain valuable insights into moisture-related issues affecting construction materials. We aim to provide knowledge that can be used to increase insulation efficacy under diverse environmental situations by understanding how water vapor may drastically affect stone wool characteristics through alterations to structure and overall performance by unraveling these interactions 12 .…”

Section: Introductionmentioning

confidence: 99%

Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study

Ho,

Hoang,

Wilhelmsen

et al. 2024

Sci Rep

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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.

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