Structure and dynamics in concentrated, amorphous carbohydrate-water systems by molecular dynamics simulation
Article Abstract:
The 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 were reported. A number of striking effects on the microscopic structure and dynamics of these solutions were observed. Among them were the percolation threshold for connected water clusters at ca. 60 wt % carbohydrate and activated dynamics in the translational diffusion of water.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Simulations of H2O solid, liquid, and clusters, with an emphasis on ferroelectric ordering transition in hexagonal ice
Article Abstract:
H2O in solid, liquid and cluster forms has been simulated to gain an understanding of the dynamics of a phase transition from ordinary hexagonal ice to a ferroelectric form. A water potential is created to explain the existence of the ferroelectric variant of ice. Ordinary hexagonal ice is a disordered substance with molecular orientations that are quasirandom. It has a finite entropy of 0.81 cal/mol K at O degree K.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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