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Volume 108
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Qi, S., Lv, F., & Su, M. (2026). Regulation of polymer molecules on caffeine crystals of needle morphology and its flowability. Particuology, 108, 207-217. https://doi.org/10.1016/j.partic.2025.10.012
Regulation of polymer molecules on caffeine crystals of needle morphology and its flowability
Shuo Qi, Feng Lv, Min Su *
School of Chemical Engineering, Hebei University of Technology, Tianjin, 300072, China
10.1016/j.partic.2025.10.012
Volume 108, January 2026, Pages 207-217
Received 25 July 2025, Revised 12 October 2025, Accepted 13 October 2025, Available online 28 October 2025, Version of Record 3 December 2025.
E-mail: sumin@hebut.edu.cn; sumin@tju.edu.cn
Highlights

• MD simulation revealed needle-like growth mechanism of caffeine crystals.

• PPG1000, identified via MD simulation, weakened (2 0 0) surface to reduce CAF aspect ratio.

• Experiments confirmed PPG1000 reduced CAF aspect ratio to approximately 16.

• Rod-like crystals with better flowability were formed at 0.82 % PPG1000.

• Additive changed morphology without altering crystal form or structure.


Abstract

Caffeine (CAF) crystals tend to form a high aspect ratio needle-like morphology, which seriously affects their performance in the post-processing process. To achieve precise control of crystal morphology, molecular dynamics simulation was adopted to reveal the formation mechanism of needle-like crystal patterns. Based on this, the regulatory effects of various polymer additives on CAF crystals were screened. Verification experiment shows that polypropylene glycol 1000 (PPG1000) with strong hydrophobic properties and significant steric hindrance can significantly reduce the aspect ratio of CAF crystals by reducing the interfacial interaction energy between the (2 0 0) crystal plane and the solvent. Rod-shaped CAF crystals with a lower aspect ratio of approximately 16 were successfully prepared using PPG1000 addition amount of 0.82 % (g/g solvent). Further, the tapped density and the Angle of repose of the rod crystals were also tested. The polymer additive has effectively regulated the morphology of the needle crystals of CAF and its flow characteristics, which has significant scientific and engineering value for improving the performance of CAF crystal products and the design of similar needle crystalline systems.

Graphical abstract
Keywords
Caffeine; Crystallization; Needle morphology; Polymer; Molecular simulation
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