Structure–Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

Ghardi, El Mehdi; Jabraoui, Hicham; Badawi, Michaël; Hasnaoui, A.; Ouaskit, S.; Vaills, Y.

doi:10.1021/acs.jpcb.0c05555

Cited by 7 publications

(11 citation statements)

References 38 publications

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“…NAS glass is simulated using force field parameters suitable for both Buckingham’s potential formulation and long-range Coulomb interactions , (see Table S2). This form of potential is well known to reproduce the experimental results of the glass-based silica material more faithfully . The force field parameters used have been tested and found to be able to reproduce the experimental evidence of NAS glass systems. , Herein, the short-range cutoff was 8.0 Å, while long-range Coulomb interactions were performed by means of the Ewald summation with a cutoff of 12 Å for the real part with a desired relative error in forces less than 10 –6 .…”

Section: Computational Detailsmentioning

confidence: 99%

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

et al. 2021

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In this study, we used ReaxFF reactive force field molecular dynamics (MD) simulations to investigate the dynamics associated with reactivity at the sodium aluminosilicate (NAS) glass−water interface. By combining van Hove correlation functions and visual analysis of individual trajectories, we found that when a Na + ion leaves its initial position at the glass surface under the effect of water, it can be replaced either by a H + ion or by another diffused Na + , resulting in a (Na + ⇌ H + ) ion exchange or (Na + ⇌ Na + ) ion exchange, respectively. These rearrangements at the NAS glass−water interface take place through many events such as the formation of oxygen-bearing functional groups (silanol Si(OH), germinal silanol Si(OH) 2 , and Al(OH)) and the agglomeration of Na + ions on the glass surface. The high affinity between water and Na + ions leads to two events, namely, the penetration of the water molecule into the first glass layer and the release of Na + ions into the bulk water. The release of sodium ions into bulk water takes place via several successive steps: (1) leaving their original position to an area more exposed to bulk water, (2) diffusion to the surface of the glass, (3) leaving the surface toward the solution, and (4) coming back to the glass surface. Statistical analysis shows that oxygen-bearing functional group formation occurs both by protonation of the nonbridging oxygen (NBO) site and by filling defects such as Si III , Al III , and Al IV by OH − resulting from the dissociation of water molecules, while in the bulk, they could be produced by the proton jumps between two adjacent NBO sites and dissociation of the water diffused in deep layers of glass. Germinal silanol groups (Si(OH) 2 ) are present in small amounts in the first layer of the glass after the protonation of two NBOs from a single Si IV . This process is accompanied by the conversion of Al III and Al IV units into Al V units and Si III units into Si IV units. By comparing the networks of Si and Al, we found that Al is more impacted by the occurrence of water molecules than Si, which is explained by an increase in the diffusion coefficient of Al compared with Si when these units become protonated (Si(OH) and Al(OH)).

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Section: Computational Detailsmentioning

confidence: 99%

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

et al. 2021

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“…Si-O 1.60 (0.00) 1.60 (0.01) 1.61-1.66, X-ray and neutron diffraction 44,45,47,48,51,52, ; 1.60, EXAFS 85 1.62-1.63, FF MD 36,44,45,53 ; 1.62, RMC 48,86 ; 1.61-1.64, ab initio MD 87 Al-O 1.72 (0.00) 1.73 (0.00) ∼1.74-1.77, X-ray/neutron diffraction Note: The values in the brackets are one standard deviation based on all the 10 compositions, and the raw data are given in Table S2. Literature data (from both experiments and simulation) on different types of silicate glasses (rhyolitic glasses, 23 CaO-MgO-Al 2 O 3 -SiO 2 (CMAS), 36,39,44,45 MgO-Al 2 O 3 -TiO 2 -SiO 2 (MATS), 86 CaO-MgO-K 2 O-SiO 2 (CMKS), 49 CaO-Al 2 O 3 -SiO 2 (CAS), 46,56,89,63,84 MgO-Al 2 O 3 -SiO 2 (MAS), 48 FeO-Al 2 O 3 -SiO 2 (FAS), 51,52 CaO-Na 2 O-SiO 2 (CNS), 85,92 CaO-FeO-SiO 2 (CFS), 53 CaO-TiO 2 -SiO 2 (CTS), 54 Na 2 O-TiO 2 -SiO 2 (NTS), 54 Na 2 O-FeO-SiO 2 (NFS), 88 47,90,[70][71][72] Na 2 O-SiO 2 (NS), 85,92,90,…”

Section: Nearest Interatomic Distance (å) Atom-atom Pair Pedone_fe2 Pedone_fe3 Experimental Data In the Literature Simulation Data In Thementioning

confidence: 99%

“…In addition, several other factors may have also contributed to these discrepancies. This includes (i) the use of different cutoff distances for the calculation of CNs in different MD simulation studies (e.g., references 70,71 obtained a cutoff distance of 3.8 Å for K-O pair based on the first minimum of the corresponding partial RDFs while reference 72 obtained a cutoff value of 3.0 Å based on the maximum position of the first-order derivative of the K-O pair interaction potential), (ii) the use of different types of force fields and MD production procedures (e.g., quench rate and type of canonical ensemble), and (iii) the differences between the cutoff distances used here and those probed by specific experimental techniques (i.e., different experimental techniques have varied sensitivity to the local bond environment, which influence distances probed 69 ).…”

Section: Coordination Chemistrymentioning

confidence: 99%

“…The values in the brackets are one standard deviation based on all the ten compositions, and the raw data are given in Table S2 of the Supplementary Material. Literature data (from both experiments and simulation) on different types of silicate glasses (rhyolitic glasses 23 , CaO-MgO-Al2O3-SiO2 (CMAS) 34,37,39 , MgO-Al2O3-TiO2-SiO2 (MATS) 52 , CaO-MgO-K2O-SiO2 (CMKS) 45 , CaO-Al2O3-SiO2 (CAS) 42,53,54,55,56 , MgO-Al2O3-SiO2 (MAS) 44 , FeO-Al2O3-SiO2 (FAS) 47,48 , CaO-Na2O-SiO2 (CNS) 57,58 , CaO-FeO-SiO2 (CFS) 49 , CaO-TiO2-SiO2 (CTS) 50 , Na2O-TiO2-SiO2 (NTS) 50 , Na2O-FeO-SiO2 (NFS) 59 , K2O-TiO2-SiO2 (KTS) 50 , Na2O-Al2O3-SiO2 (NAS) 58,60,61 , K2O-SiO2 (KS) 43,62,63,64,65 , Na2O-SiO2 (NS) 57,58,62,63,64 , and TiO2-SiO2 (TS) 51 ) are given for comparisons. EXAFS:…”

Section: Generation Of Glass Structuresmentioning

confidence: 99%

“…Table 5. Summary of oxygen coordination numbers (CNs) for different metal cations in different types of silicate glasses (e.g., rhyolitic glasses 23,24,25,27 , andesite glasses 24 , basaltic/felsic glasses 26 , CMAS 66,73 , and NCAS 78 , MATS 52 , CAS 42,55,72,79 , MAS 44,70 , FCS 47 , KTS 50,69 , NTS 50,69 , NAS 61 , CTS 50 , NFS 59 , CFS 49 , MS 46,75 , NS 62,63,64 , KS 43,62,63,64,65 , and TS 51 ) from the literature data.…”

Section: Coordination Chemistrymentioning

confidence: 99%

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Development of structural descriptors to predict dissolution rate of volcanic glasses: Molecular dynamic simulations

Gong

Olivetti

2021

J Am Ceram Soc.

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Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we performed force field molecular dynamics (MD) simulations to generate detailed structural representations for 10 natural CaO-MgO-Al 2 O 3 -SiO 2 -TiO 2 -FeO-Fe 2 O 3 -Na 2 O-K 2 O glasses with compositions ranging from rhyolitic to basaltic. Based on the resulting atomic structural representations at 300 K, we have calculated the partial radial distribution functions, nearest interatomic distances and coordination number, which are consistent with the literature data on silicate-based glasses. Based on these structural attributes and classical bond valence models, we have introduced a novel structural descriptor, that is, average metal-oxygen (M-O) bond strength parameter, which has captured the log dissolution rates of the 10 glasses at both acidic and basic conditions (based on literature data) with R 2 values of ∼0.80-0.92 based on linear regression. This structural descriptor is seen to outperform several other structural descriptors also derived from MD simulation results, including the average metal oxide dissociation energy, the average self-diffusion coefficient of all the atoms at 2000 K, and the energy barrier of self-diffusion. Furthermore, we showed that the MD-derived descriptors generally exhibit better predictive performance than the degree of depolymerization parameter commonly used to describe glass and mineral reactivity. The results suggest that the structural descriptors derived from MD simulations, especially the average M-O bond strength parameter, are promising structural descriptors for connecting composition with dissolution rates of highly complex natural glasses.

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Molecular Dynamics Analysis of the Microscopic Structural Behavior of K Ions in the CaO–Al2O3–K2O System Slag

Jiao,

Min,

Guo

et al. 2024

J. Sustain. Metall.

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Structure–Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

Cited by 7 publications

References 38 publications

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

Development of structural descriptors to predict dissolution rate of volcanic glasses: Molecular dynamic simulations

Molecular Dynamics Analysis of the Microscopic Structural Behavior of K Ions in the CaO–Al2O3–K2O System Slag

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