Toward control of crystal morphology of D-allulose via experiment and molecular simulation

초록

Understanding the morphology of crystalline D-allulose is crucial in the mechanical processing of solid products. However, since isomers and impurities, which are simultaneously included in the D-allulose crystallization process, vary the crystal morphology to large extent, it is a difficult task to decipher their exact effects. In this study, thus, D-allulose crystal was investigated in terms of morphology changed by isomers and impurities via molecular modelling and simulation methods accompanying experimental observation. By deconvoluting roles of isomer and impurity theoretically, it was found that the experimental pure D-allulose contained isomers based on matching of XRD peaks from experiment and simulation. With inclusion of isomers in the crystal structure, the effects of impurities were qualitatively investigated by comparing major shapes of simulation-predicted and experimental morphologies, which were well agreed with each other. Our result provides invaluable information toward the production of controlled morphology of D-allulose crystal. Furthermore, the analysis approach taken in this study can be easily extended to understand other organic crystals including isomers and impurities.

키워드