A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses

Tuheen, Manzila I.; Deng, Lu; Du, Jincheng

doi:10.1016/j.jnoncrysol.2020.120413

Cited by 29 publications

(54 citation statements)

References 51 publications

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Section: Introductionmentioning

confidence: 72%

“…This reduces the number of fitting parameters and increases the transferability to other oxides that parameters have already been developed. Tuheen et al 36 made a detailed comparison of the effectiveness of MD simulations of borosilicate glasses using the Kieu et al, 51 Deng and Du, 35 and the Wang et al 52 potential with fully fixed charges and potential parameters 36 . Overall, the Deng and Du 35 potential showed the best agreement with experiments in terms of boron coordination and others for the widest composition ranges in sodium borosilicate and boroaluminosilicate glasses tested 36 .…”

Section: Methodsmentioning

confidence: 98%

“…Tuheen et al 36 made a detailed comparison of the effectiveness of MD simulations of borosilicate glasses using the Kieu et al, 51 Deng and Du, 35 and the Wang et al 52 potential with fully fixed charges and potential parameters 36 . Overall, the Deng and Du 35 potential showed the best agreement with experiments in terms of boron coordination and others for the widest composition ranges in sodium borosilicate and boroaluminosilicate glasses tested 36 . The potential has been applied to simulations of several multicomponent borosilicate and boroaluminosilicate glasses 37,39,40,53 .…”

Section: Methodsmentioning

confidence: 99%

“…With recent development of boron‐related interatomic potentials, complex borosilicate glasses can be fully modeled by using MD simulations 35,36 . Borate, borosilicate, and boroaluminosilicate glasses have been simulated with structural features in good agreement with experimental characterizations 35–38 . For example, atomistic structure models of multi‐component borosilicate waste glasses, International Simple Glass (ISG), have been successfully generated with the newly developed composition‐dependent parameters 35 .…”

Section: Introductionmentioning

confidence: 99%

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Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations

Gin

et al. 2021

J Am Ceram Soc

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Quantitative Structure Property Relationship (QSPR) analysis based on molecular dynamics (MD) simulations is a promising approach for establishing the composition‐property relationships of glasses and other materials with complex structures. A series of 20 borosilicate, aluminosilicate, and boroaluminosilicate glasses have been modeled using MD simulations with recently developed effective potentials. Short‐ and medium‐range structures of these glasses were analyzed and, based on the structural information, QSPR analysis of the initial dissolution rates (r0) of these glasses that were measured at 90°C and pH 9 by using various structural descriptors such as percentage of bridging oxygen species, network connectivity, and average ring size. The structural descriptor, Fnet, which contains both energetic information such as single bond strength and structural information such as cation coordination number and Qn distribution, was also used. It was found that while the overall network connectivity, average ring size and Fnet provide reasonable correlations with r0 of studied glasses, Fnet gives the best correlation among the descriptors. For glasses that show incongruent dissolution, it was found that modification of glass compositions to account for preferential release of modifier cations is necessary to achieve best correlations. The findings were discussed with results of recent studies on evaluating the compositional dependence of glass dissolution behavior using the topological‐constraints‐based models.

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Section: Introductionmentioning

confidence: 72%

Section: Methodsmentioning

confidence: 98%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations

Gin

et al. 2021

J Am Ceram Soc

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“…36 The FFs applicable to simulate sodium borosilicate and boroaluminosilicate glasses were well examined. 37 In addition, theoretically estimated NMR data using the glass structures obtained by some FFs were compared with experimental data to verify their accuracies. 38 Contrary to that in the case of sodium borosilicate glass, an accurate FF for studying LBS glasses is still lacking.…”

Section: Introductionmentioning

confidence: 99%

Development of a force field for modeling lithium borosilicate glasses

Urata

Miyajima

Kayaba

et al. 2022

Int J of Appl Glass Sci

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A force field (FF) with a Buckingham function was developed for modeling lithium borosilicate (LBS) glasses using molecular dynamics (MD) simulations. The parameter set of the FF for two-body interaction between Li and O (Li-O) was optimized to reproduce both theoretically calculated force and energy using the density functional theory (DFT) and experimental properties, such as density and mechanical moduli. Bayesian optimization based on a machinelearning technique was employed to efficiently find the best parameter set in a wide parameter space. The accuracy of the MD simulation using the optimized FF of Li-O together with the previously reported FFs for Si-O, B-O, and O-O pairs was examined by comparing with experimentally measured boron coordination numbers (𝑁 𝐵 ) in a variety of LBS glasses. Consequently, it was found that the combination of the FFs is not accurate enough to reproduce the boron coordination change with varying glass compositions. Therefore, the parameter set of the B-O pair was extended to be composition-dependent to reproduce the experimental data on the N 𝐵 . It was confirmed that the empirical parameter correction as a function of 𝐾 = [SiO 2 ]/[B 2 O 3 ] and 𝑅 = [Li 2 O]/[B 2 O 3 ] ratios enables modeling LBS glass consistently with experimental NMR data.

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History of Atomistic Simulations of Glasses

Cormack¹

2022

Atomistic Simulations of Glasses

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A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses

Cited by 29 publications

References 51 publications

Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations

Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations

Development of a force field for modeling lithium borosilicate glasses

History of Atomistic Simulations of Glasses

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