Role of partial molar enthalpy of oxides on Soret effect in high-temperature CaO–SiO2 melts

Shimizu, Masahiro; Matsuoka, Jun; Katô, Hiroshi; Kato, Takeyuki; Nishi, Masayuki; Visbal, Heidy; Nagashima, Kohji; Sakakura, Masaaki; Shimotsuma, Yasuhiko; Itasaka, Hiroki; Hirao, Kazuyuki; Miura, Kiyotaka

doi:10.1038/s41598-018-33882-1

Cited by 14 publications

(5 citation statements)

References 19 publications

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“…On the whole, the S T quantity would be declining if the thermal gradient was increasing gradually. In addition, three other works also reported that: − if a multicomponent system was under an effect of a thermal gradient, then lighter fractional elements would concentrate in the hot region, while heavier elements would concentrate in the cold one. According to them, qualitatively, trends of the SC quantity versus the temperature difference, and trends of molecular migrations under influences of the thermal gradient on the SET systems here, would be in good agreement with those of the experimental observations.…”

Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures

et al. 2021

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Molecular dynamics is employed to simulate the Soret effect on two binary liquid solutions with equimolar mixtures: normal pentane ( n -pentane, nC-5) and normal heptane ( n -heptane, nC-7) molecules plus normal decane ( n -decane, nC-10) and normal pentane molecules. Moreover, two coarse-grained force field (the CG-FF) potentials, which may depict inter-/intramolecular interactions fairly well among n -alkane molecules, are developed to fulfill such investigations. In addition, thermal diffusion for the mass fraction of each of these n -alkane molecules is simulated under an effect of a weak thermal gradient (temperature difference) exerting on solution systems from their hot to cold boundary sides. Finally, quantities of the Soret coefficient (SC) for two binary solutions are calculated by means of the developed CG-FF potentials, so as to improve the calculation rationality. As a result, first, it is found that molecules with light molar masses will migrate toward the hot boundary side, while those with heavy molar masses will migrate toward the cold boundary one ; second, the SC quantities indicate that they match relevant experimental determinations fairly well, i.e., trends of these SC quantities show inverse proportionality to the thermal gradient on the systems.

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Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures

et al. 2021

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“…The diamond wheel had a thickness of 0.3 mm. The loss of glass during these processes was estimated to be 0.2 ± 0.25 mm 17 …”

Section: Methodsmentioning

confidence: 99%

“…The loss of glass during these processes was estimated to be 0.2 ± 0.25 mm. 17 We measured the composition of the glass of each slice using confocal Raman spectroscopy (LabRAM HR Evolution, HORIBA).…”

Section: Determination Of the Compositionsmentioning

confidence: 99%

Soret coefficient of a sodium germanate glass melt: Experiment, theory, and molecular dynamics simulation

et al. 2020

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The Soret effect is a diffusion phenomenon driven by a temperature gradient in a multicomponent system. This effect in condensed systems is not fully understood. Previously, we reported a theoretical model called “adjusted Kempers model” to predict the Soret coefficient in glass melts, and compared the experimental value to the theoretical value for 11Na2O‐89B2O3 (mol%) melts. Here, molecular dynamics calculations, as well as theoretical and experimental values, are quantitatively compared in 10Na2O‐90GeO2 melts. We used a vertical tubular furnace to cause a temperature gradient and heated the sample from top side to reduce the natural convection. We measured the composition of 10Na2O‐90GeO2 glass samples after 45, 90, and 180 hours of heat treatment under a temperature gradient, and estimated the steady‐state Soret coefficient near 1373 K to be 1.09 × 10−3 K−1. In addition, we calculated Soret coefficients to be 3.65 × 10−3 K−1 and 1.85 × 10−3 K−1 in theory and molecular dynamics calculation, respectively. The ratios between the experimental and theoretical Soret coefficients were 1.2 and 3.3 for 11Na2O‐89B2O3 melts and 10Na2O‐90GeO2 melts, respectively. The difference in ratios may be attributed to the mass and size of diffusion species in the glass melts.

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“…26) The author and coauthors compared the Soret coefficient calculated by nonequilibrium molecular dynamics (NEMD) with that by adjusted Kempers mode [Eq. (12)] 17) in the CaOSiO 2 melts. In the NEMD, the interionic potential proposed by Seo et al 27) was employed because the potential parameter sets can reproduce structures and thermodynamic parameters well.…”

Section: Verification With Numerical Simulationmentioning

confidence: 99%

Soret effect in binary glass-forming oxide melts: theory and its verification

Shimizu

2019

J. Ceram. Soc. Japan

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Soret effect is temperature-gradient-driven mass diffusion in a multicomponent system. This paper reviews the recent progress of understanding the Soret effect in glass-forming oxide melts. A new model, called adjusted Kempers model, is proposed to quantitatively predict Soret coefficients in binary glass-forming oxide melts. The model is verified by experiment and molecular dynamics simulation. In a 11Na 2 O89B 2 O 3 (mol %) melt, the difference of the Soret coefficient of Na 2 O between experiment and theory is 19%. In the nonequilibrium molecular dynamics simulation of CaOSiO 2 glass melts, the Soret coefficient of SiO 2 is decreased with SiO 2 content and a sign change is observed, which is consistent with the adjusted Kempers model. These results indicate that the adjusted Kempers model is promising. Additionally, this paper reviews the laser-induced Soret effect in multicomponent glasses.

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Role of partial molar enthalpy of oxides on Soret effect in high-temperature CaO–SiO2 melts

Cited by 14 publications

References 19 publications

Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures

Molecular Dynamics Simulation of the Soret Effect on Two Binary Liquid Solutions with Equimolar n-Alkane Mixtures

Soret coefficient of a sodium germanate glass melt: Experiment, theory, and molecular dynamics simulation

Soret effect in binary glass-forming oxide melts: theory and its verification

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