The glass transition temperatures of amorphous trehalose-water mixtures and the mobility of water: an experimental and in silico study |
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Authors: | Simperler Alexandra Kornherr Andreas Chopra Reenu Jones William Motherwell W D Samuel Zifferer Gerhard |
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Institution: | The Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. |
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Abstract: | Isothermal-isobaric molecular dynamics simulations are used to calculate the specific volume of models of trehalose and three amorphous trehalose-water mixtures (2.9%, 4.5% and 5.3% (w/w) water, respectively) as a function of temperature. Plots of specific volume versus temperature exhibit a characteristic change in slope when the amorphous systems change from the glassy to the rubbery state and the intersection of the two regression lines provides an estimate of the glass transition temperature T(g). A comparison of the calculated and experimental T(g) values, as obtained from differential scanning calorimetry, shows that despite the predicted values being systematically higher (about 21-26K), the trend and the incremental differences between the T(g) values have been computed correctly: T(g)(5.3%(w/w))
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Keywords: | Amorphous trehalose-water mixtures Differential scanning calorimetry Diffusion Glass transition temperatures Molecular dynamics simulations |
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