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Antiplasticization and local elastic constants in trehalose and glycerol mixtures
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View: Figures


Image of FIG. 1.
FIG. 1.

Average density as a function of temperature for pure trehalose (○) and trehalose plus 5% (◻), 10% (◇), and 15% (▽) by weight glycerol.

Image of FIG. 2.
FIG. 2.

Glass transition temperature as a function of glycerol content. Simulation results from this work (○), simulation results from Ref. 12 (◇), and experimental results taken from Ref. 11 (◻) are shown.

Image of FIG. 3.
FIG. 3.

The elastic constants as a function glycerol concentration for the small systems (○) and the larger systems (×) at . The elastic constants shown are , (the Young’s modulus), and (the shear modulus).

Image of FIG. 4.
FIG. 4.

Various measures of the Debye–Waller factor as a function of the mass fraction of glycerol: (a) , (b) , (c) , and (d) . Circular symbols (○) are the average of the smaller configurations, and the error bars represent the standard error of the calculations. The (×) symbols are the values from the large configurations. (e) Experimental values of taken from Ref. 11.

Image of FIG. 5.
FIG. 5.

(Main figure) van Hove correlation function , calculated at for the trehalose hydrogen atoms in the pure trehalose sample (solid line) and the 5% glycerol sample (dashed line). Error bars represent the standard relative error, and the dashed vertical line marks the smallest length scales considered by the experiments of Ref. 11, and it is located at . (Inset) for the pure trehalose and 5% glycerol systems; the symbols are the same as the main figure. The dotted line represents the fit of the pure trehalose results to a Gaussian distribution of displacements.

Image of FIG. 6.
FIG. 6.

Distribution of atomic for pure trehalose (○) and trehalose plus 5% (◻), 10% (◇), and 15% (▽) glycerol.

Image of FIG. 7.
FIG. 7.

Distribution of for pure trehalose averaged over cubes with sizes of length .

Image of FIG. 8.
FIG. 8.

q plotted against (a) and (b). Plots (c) and (d) show a 30-point running average of the data shown in (a) and (b), respectively. The insets to (c) and (d) show 30-point running averages of vs taken randomly from the distributions of and , respectively. The dashed horizontal lines in (c) and (d) represent the average vales of each measure of .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Antiplasticization and local elastic constants in trehalose and glycerol mixtures