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Title: Structure and dynamics in concentrated, amorphous carbohydrate--water systems by molecular dynamics simulation

Abstract

The authors report results from molecular simulations of binary aqueous solutions of the carbohydrate stereoisomers, {beta}-D-glucose, {beta}-D-mannose, and D-fructose over a concentration range from zero to 80 wt % carbohydrate at 300 and 270 K. It is found that increasing carbohydrate concentration has a number of striking effects on the microscopic structure and dynamics of these solutions, including (1) a percolation threshold for connected water clusters at ca. 60 wt % carbohydrate, (2) a maximum in the hydrogen bond network strength and degree of ordering, as a function of carbohydrate concentration, at ca. 29 wt %, and (3) activated or hopping dynamics in the translational diffusion of water due to the influence of (1) and (2). There are appreciable differences in the magnitudes of these effects as a function of sugar type for the three stereoisomers studied. The relevance of these results is discussed in the context of the efficacy of sugars in biopreservation and lyophilization applications.

Authors:
;  [1]
  1. Princeton Univ., NJ (United States). Dept. of Chemical Engineering
Publication Date:
Sponsoring Org.:
USDOE, Washington, DC (United States); National Science Foundation, Washington, DC (United States)
OSTI Identifier:
696652
DOE Contract Number:  
FG02-87ER13714
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical
Additional Journal Information:
Journal Volume: 103; Journal Issue: 34; Other Information: PBD: 26 Aug 1999
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; AQUEOUS SOLUTIONS; GLUCOSE; MANNOSE; FRUCTOSE; DYNAMICS; MOLECULAR DYNAMICS METHOD

Citation Formats

Roberts, C.J., and Debenedetti, P.G. Structure and dynamics in concentrated, amorphous carbohydrate--water systems by molecular dynamics simulation. United States: N. p., 1999. Web. doi:10.1021/jp9911548.
Roberts, C.J., & Debenedetti, P.G. Structure and dynamics in concentrated, amorphous carbohydrate--water systems by molecular dynamics simulation. United States. doi:10.1021/jp9911548.
Roberts, C.J., and Debenedetti, P.G. Thu . "Structure and dynamics in concentrated, amorphous carbohydrate--water systems by molecular dynamics simulation". United States. doi:10.1021/jp9911548.
@article{osti_696652,
title = {Structure and dynamics in concentrated, amorphous carbohydrate--water systems by molecular dynamics simulation},
author = {Roberts, C.J. and Debenedetti, P.G.},
abstractNote = {The authors report results from molecular simulations of binary aqueous solutions of the carbohydrate stereoisomers, {beta}-D-glucose, {beta}-D-mannose, and D-fructose over a concentration range from zero to 80 wt % carbohydrate at 300 and 270 K. It is found that increasing carbohydrate concentration has a number of striking effects on the microscopic structure and dynamics of these solutions, including (1) a percolation threshold for connected water clusters at ca. 60 wt % carbohydrate, (2) a maximum in the hydrogen bond network strength and degree of ordering, as a function of carbohydrate concentration, at ca. 29 wt %, and (3) activated or hopping dynamics in the translational diffusion of water due to the influence of (1) and (2). There are appreciable differences in the magnitudes of these effects as a function of sugar type for the three stereoisomers studied. The relevance of these results is discussed in the context of the efficacy of sugars in biopreservation and lyophilization applications.},
doi = {10.1021/jp9911548},
journal = {Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical},
number = 34,
volume = 103,
place = {United States},
year = {1999},
month = {8}
}