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首页> 外文期刊>ISIJ international >Structural Analysis of Molten Na_2O-NaF-SiO_2 System by Raman Spectroscopy and Molecular Dynamics Simulation
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Structural Analysis of Molten Na_2O-NaF-SiO_2 System by Raman Spectroscopy and Molecular Dynamics Simulation

机译：Na_2O-NaF-SiO_2熔体体系的拉曼光谱分析及分子动力学模拟

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摘要

To determine the effect of F ions on the structure of the molten alkali silicate systems, quenched Na_2O-SiO_2-NaF systems were investigated by Raman spectroscopy and molecular dynamics simulation. The systematic increase of 1100 cm~(-1) band intensity in the Raman spectra of the silicate melts accompanying the replacement of O by F provides the evidence for concomitant polymerization of melts. From the molecular dynamics simulation, it was confirmed that most of substituted F was mainly coordinated to Na~+ ions but not Si~(4+) ions at least up to 12.5 mol percent of F ion content. A small amount of F was found to be coordinated to Si as a non-bridging ion from the molecular dynamics simulation, although there was no recognizable evidence from Raman spectroscopy. These results were consistent with the mechanism in which F associated with otherwise network-modifying Na rather than with network-forming Si. Since F was associated to Na~- ions, the replace of O ion by two F ions promote the polymerization of silicate melts.
机译：为了确定F离子对熔融碱金属硅酸盐体系结构的影响，通过拉曼光谱和分子动力学模拟研究了淬灭的Na_2O-SiO_2-NaF体系。硅酸盐熔体的拉曼光谱中1100 cm〜（-1）能带强度的系统增加，伴随着O被F取代，为熔体的伴随聚合提供了证据。从分子动力学模拟，可以证实，至少在F离子含量的12.5 mol％以下，大部分被取代的F主要与Na〜+离子配位，而与Si〜（4+）离子配位。从分子动力学模拟中发现少量F作为非桥联离子与Si配位，尽管拉曼光谱法没有可识别的证据。这些结果与其中F与其他通过网络修饰Na而不是与形成网络的Si相关的机制一致。由于F与钠离子相关，因此用两个F离子取代O离子可促进硅酸盐熔体的聚合。

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