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.

Research, Software, Molecular dynamics, Stereoisomers, Solutions (Pharmacy)

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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.

Models, Analysis, Water, Phase transformations (Statistical physics), Phase transitions (Physics), Ice, Order-disorder models

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