Assessing the Fraction of Boroxol Rings from First-Principles

4 Assessing the Fraction of Boroxol Rings from First-Principles 

As seen in the previous section doubts about the boroxol-rich model have been expressed from time to time in the literature, the latest being that of SB [63], In order to provide clear-cut answers we recently assessed the performances of models with varying amount of boroxol rings, within first-principles scheme [38]. 

Before discussing the glass structure, results in the liquid phase are briefly reported. Several conditions of temperatures and densities were explored in the NVT 

1 ps to reach the diffusive regime at the higher temperature, a much longer time of the order of 100 ps is needed at 2000 K to escape from the caging regime. The diffusion coefficient, obtained from the slope in the diffusive regime, is reduced by more than 

A final note about the liquid is made regarding the statistical ensemble. 

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