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Role of hydrogen bonds in the fast dynamics of binary glasses of trehalose and glycerol: A molecular dynamics simulation study
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10.1063/1.1870872
/content/aip/journal/jcp/122/11/10.1063/1.1870872
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/11/10.1063/1.1870872

Figures

Image of FIG. 1.
FIG. 1.

Trehalose ( -D-gluco-pyranosyl -D-glucopyranoside). Hydrogen atoms are not shown to maintain clarity. Glycosidic dihedral angles and are also shown.

Image of FIG. 2.
FIG. 2.

Glycerol (1,2,3-propantriol).

Image of FIG. 3.
FIG. 3.

(a) Density of trehalose-glycerol mixtures at (엯) from MD simulations (this work), (×) Conrad and de Pablo (Ref. 24 ), and (▵) experimental value (Ref. 37 ); (b) composition dependence of the mean-square displacement at ; (c) vs ; (d) effect of composition on the lifetime of the hydrogen bonds ; and (e) on the occupancy of hydrogen bonds at .

Image of FIG. 4.
FIG. 4.

Mean-square displacement (in ) as a function of time (in ps) for trehalose at 200, 250, and .

Image of FIG. 5.
FIG. 5.

Plot of the density ( in ) as a function of temperature (in K) for the 5% glycerol–95% trehalose mixture.

Image of FIG. 6.
FIG. 6.

Average dihedral angles of glycosidic oxygens at for various compositions throughout the MD trajectory. and are the dihedral angles formed by C1, O1, C2, HC2 and C2, O1, C1, HC1, respectively. ∎ indicates the values of these dihedral angles for pure trehalose in the crystalline state. The inset shows the same data plotted over whole space of dihedral angles. The dotted line is the diagonal line.

Image of FIG. 7.
FIG. 7.

Comparison of the mean-square displacement (in ) between all trehalose molecules and 25% of those that form long-living hydrogen bonds.

Image of FIG. 8.
FIG. 8.

Radial distribution function between (a) all O10 and O11 oxygens in trehalose and all the oxygen atoms in glycerol, (b) all hydroxyl oxygens in trehalose and all the oxygen atoms in glycerol for various compositions and at .

Image of FIG. 9.
FIG. 9.

Snapshots illustrating glycerol and trehalose hydrogen bond formation from MD simulations of the 5% glycerol–95% trehalose mixture. Snapshots were created using the VMD molecular visualization program (Ref. 40 ).

Tables

Generic image for table
Table I.

Mean-square displacement (in ) at various temperatures and estimates for the glass transition temperatures of pure trehalose and mixtures. Experimental data are from Ref. 25 .

Generic image for table
Table II.

Hydrogen bond lifetime (in ps) and occupancy for pure trehalose and mixtures at various temperatures.

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/content/aip/journal/jcp/122/11/10.1063/1.1870872
2005-03-17
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Role of hydrogen bonds in the fast dynamics of binary glasses of trehalose and glycerol: A molecular dynamics simulation study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/11/10.1063/1.1870872
10.1063/1.1870872
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