Mechanistic Insights into the Crystal Habit of d-Xylose in the Presence of Solvents and Additives

d-Xylose has wide applications in industries such as food, pharmaceuticals, and energy and chemical engineering. Understanding its crystal habit and particle size is important for its further application. In this study, molecular dynamics simulations were used to explore how different solvents and additives affect the crystal habit of d-xylose. By considering surface properties and calculating diffusion coefficients, the interactions and distribution of electrostatic potentials were analyzed. The results showed that solvents including DMSO, methanol, and DMF had varying diffusion coefficients on crystal surfaces. Solvent polarity influenced hydrogen bonding distance, affecting crystal growth rates. Except for Tween 80, the increase in additive concentration was favorable in reducing the aspect ratio. This study demonstrates the potential of the atomic environment model to investigate sugar crystal habits and provides insights into controlling the aspect ratio of d-xylose with additive. These findings pave the way for future research on d-xylose crystals with smaller aspect ratios.