Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation Academic Article uri icon

abstract

  • The structure of binary glucose-water mixtures was analyzed using atomistic and coarse grain molecular dynamics simulations. The water in glucose formed extended clusters which percolated above water concentration of ∼18 wt% at T=340 K which resulted from atomistic simulation. This percolation threshold and structure lacks directional interactions but is very well reproduced with coarse grain model. The results show increase in mobility of water molecules with water coordination and mobility of water molecules were analyzed as function of water-water connectivity.

author list (cited authors)

  • Molinero, V., Çaǧın, T., & Goddard, W. A.

citation count

  • 22

publication date

  • April 2004