Predicted structures of calcium aluminosilicate glass as a model for stone wool fiber: effects of composition and interatomic potential
Source abstract
Abstract
Abstract Characterization of compositionally-complex aluminosilicate glass particles and fibers such as stone wool, and their interfaces with water and ions, is significant to a range of areas regarding dissolution phenomena. Knowledge of atomic level structures of these interfaces is critical to elucidating their dissolution traits. Molecular simulations can provide these details, complementing experimental efforts. However, prediction of the structure of stone wool fiber has been hampered by a lack of suitable inter-atomic potentials. Here, two candidate potentials are evaluated for their ability to recover experimental structural data of calcium aluminosilicate (CaO-Al2O3-SiO2) glass of compositions relevant to stone wool fibers. Both potentials produce structures that are broadly consistent with experimental data, including defect concentrations, aluminium avoidance, and ring size distributions, and either could provide a suitable basis for modelling dissolution of these materials.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Glass properties and applications · Material Dynamics and Properties · Clay minerals and soil interactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (49)
Show source-provided references
1. General kinetic description of multioxide silicate mineral and glass dissolution10.1016/S0016-7037(01)00710-4 ↗
2. Nanostructural evolution of alkali-activated mineral wools10.1016/j.cemconcomp.2019.103472 ↗
3. Crystallisation behaviour and high-temperature stability of stone wool fibres10.1016/j.jeurceramsoc.2009.12.009 ↗
4. Influences of chemical aging on the surface morphology and crystallization behavior of basaltic glass fibers10.1016/j.jnoncrysol.2006.11.031 ↗
5. Impact of the oxidation state of iron on the tensile strength of stone wool fibres
6. Influence of chemical composition on the physical properties of basaltic glasses
7. Fractography and tensile strength of glass wool fibres10.2109/jcersj2.116.841 ↗
8. Nanoindentation of glass wool fibers10.1016/j.jnoncrysol.2008.04.014 ↗
9. Wettability and hydrolytic stability of 3-aminopropylsilane coupling agent and phenol-urea-formaldehyde binder on silicate surfaces and fibers
10. Surface Reactivity and Dissolution Properties of Alumina–Silica Glasses and Fibers10.1021/acsami.0c09362 ↗
11. The role of fiber durability/biopersistence of silica-based synthetic vitreous fibers and their influence on toxicology10.1016/j.yrtph.2006.05.003 ↗
12. Estimating in vitro glass fiber dissolution rate from composition10.1080/089583700196149 ↗
13. New type of stonewool (HT fibres) with a high dissolution rate at pH = 4.5
14. The development of glass and stone wool compositions with increased biosolubility10.1006/rtph.2000.1418 ↗
15. The degree of aluminum avoidance in aluminosilicate glasses10.2138/am-1999-5-630 ↗
16. B.Mysen and P.Richet, “Chapter 4 - Structure and Property Concepts,” B.Mysen and P.B.T.S.G. and M.(Second E. Richet, Eds. Elsevier, 2019, pp. 109–141.10.1016/B978-0-444-63708-6.00004-1 ↗
17. NMR evidence for excess non-bridging oxygen in an aluminosilicate glass10.1038/36312 ↗
18. Temperature effects on non-bridging oxygen and aluminum coordination number in calcium aluminosilicate glasses and melts10.1016/j.gca.2007.11.018 ↗
19. Al coordination and speciation in calcium aluminosilicate glasses: Effects of composition determined by 27Al MQ-MAS NMR and Raman spectroscopy10.1016/j.chemgeo.2006.01.019 ↗
20. Bulk structures of silica-rich calcium aluminosilicate (CAS) glasses along the molar CaO/Al2O3= 1 join via molecular dynamics (MD) simulation10.1016/j.jnoncrysol.2019.05.026 ↗
21. Structure, thermodynamic and transport properties of CaAl2Si2O8 liquid. Part I: Molecular dynamics simulations10.1016/j.gca.2009.08.011 ↗
22. Defect-mediated self-diffusion in calcium aluminosilicate glasses: A molecular modeling study10.1016/j.jnoncrysol.2010.12.078 ↗
23. Non-stoichiometric non-bridging oxygens and five-coordinated aluminum in alkaline earth aluminosilicate glasses: Effect of modifier cation size10.1016/j.jnoncrysol.2012.05.022 ↗
24. Alumina effect on the structure and properties of calcium aluminosilicate in the percalcic region: A molecular dynamics investigation10.1016/j.jnoncrysol.2019.119470 ↗
25. The distribution of aluminum in the tetrahedra of silicates and aluminates
26. Al-O-Al oxygen sites in crystalline aluminates and aluminosilicate glasses: High-resolution oxygen-17 NMR results10.2138/am-1999-5-635 ↗
27. Al O Al and Si O Si sites in framework aluminosilicate glasses with Si/Al=1: quantification of framework disorder10.1016/S0022-3093(00)00089-2 ↗
28. The Structure of Aluminosilicate Glasses: High-Resolution 17O and 27Al MAS and 3QMAS NMR Study10.1021/jp994273w ↗
29. Oxygen sites in hydrous aluminosilicate glasses: the role of Al-O-Al and H2O10.1016/S0016-7037(01)00719-0 ↗
30. New interaction potentials for alkali and alkaline-earth aluminosilicate glasses10.1063/1.5079663 ↗
31. A computer simulation study of natural silicate melts. Part I: Low pressure properties10.1016/j.gca.2006.11.015 ↗
32. Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation10.1063/1.478738 ↗
33. Hockney · 1988
34. Fast Parallel Algorithms for Short-Range Molecular Dynamics10.1006/jcph.1995.1039 ↗
35. Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers10.1063/1.4882283 ↗
36. Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential10.1063/1.4886421 ↗
37. Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments10.1063/1.4998611 ↗
38. ISAACS – interactive structure analysis of amorphous and crystalline systems10.1107/S0021889809051929 ↗
39. Ring structure of the crystalline and amorphous forms of silicon dioxide10.1016/0022-3093(90)90686-G ↗
40. Thermal properties, density and structure of percalcic and peraluminus CaO–Al2O3–SiO2 glasses10.1016/j.jnoncrysol.2014.12.019 ↗
41. Evidence of Intermediate-Range Order Heterogeneity in Calcium Aluminosilicate Glasses10.1021/cm1011795 ↗
42. Chemical Dependence of Network Topology of Calcium Aluminosilicate Glasses10.1016/j.jnoncrysol.2003.09.012 ↗
43. Al speciation and Ca environment in calcium aluminosilicate glasses and crystals by Al and Ca K-edge X-ray absorption spectroscopy10.1016/j.chemgeo.2004.08.039 ↗
44. Viscosity-temperature relations and structure in fully polymerized aluminosilicate melts from ion dynamics simulations10.1016/0016-7037(91)90336-4 ↗
45. Oligomerization in silica sols10.1021/j100376a035 ↗
46. B.Mysen and P.B.T.D.in G. Richet, Eds., “Chapter 9 - Aluminosilicate Systems: II. Structure,” in Silicate Glasses and Melts, vol. 10, Elsevier, 2005, pp. 259–290.10.1016/S0921-3198(05)80029-8 ↗
47. Redox equilibria of iron in alkaline earth silicate melts: relationships between melt structure, oxygen fugacity, temperature and properties of iron-bearing silicate liquids
48. Ring size distribution in silicate glasses revealed by neutron scattering first sharp diffraction peak analysis10.1016/j.jnoncrysol.2019.03.037 ↗
49. Structure of mineral glasses—I. The feldspar glasses NaAlSi3O8, KAlSi3O8, CaAl2Si2O810.1016/0016-7037(79)90047-4 ↗