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Sugar, water and free volume networks in concentrated sucrose solutions

Molinero, Valeria and Çağin, Tahir and Goddard, William A., III (2003) Sugar, water and free volume networks in concentrated sucrose solutions. Chemical Physics Letters, 377 (3-4). pp. 469-474. ISSN 0009-2614.

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We used molecular dynamics simulations to determine the sucrose hydrogen bond network (HBN) in amorphous sucrose with 0–50% w/w water. We find that the onset of a percolated sugar HBN network (between 33% and 40%) coincides with the experimental observation of the decoupling of viscosity and probe diffusion for these mixtures. The analysis of the free volume (FV) in these mixtures shows a non-monotonic behavior with water content which is consistent with experimental observations of hydrogen bond compaction and negative apparent partial volume of dilution, but in disagreement with the FV theory model of plasticization by water.

Item Type:Article
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Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2003 Elsevier. Received 27 November 2002, Revised 6 April 2003, Available online 5 August 2003. We thank Mario Blanco for water force-field parameters, Alejandro Strachan for the void-analysis code and Brian Guthrie, Gary Day and Michael Tannof for helpful discussions.
Issue or Number:3-4
Record Number:CaltechAUTHORS:20170408-163948276
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76228
Deposited By: 1Science Import
Deposited On:24 May 2017 21:44
Last Modified:03 Oct 2019 16:58

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