Regulation of polymer molecules on caffeine crystals of needle morphology and its flowability

IF 4.7 2区材料科学 Q2 ENGINEERING, CHEMICAL

Particuology Pub Date : 2026-01-01 Epub Date: 2025-10-28 DOI:10.1016/j.partic.2025.10.012

Shuo Qi, Feng Lv, Min Su

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引用次数: 0

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.

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聚合物分子对咖啡因结晶针状形态及其流动性的调控

咖啡因（caff）晶体容易形成高纵横比的针状形态，严重影响其后处理性能。为了实现晶体形态的精确控制，采用分子动力学模拟方法揭示针状晶体图案的形成机理。在此基础上，筛选了不同聚合物添加剂对CAF晶体的调控作用。验证实验表明，具有较强疏水性和显著位阻的聚丙烯乙二醇1000 （PPG1000）可以通过降低（2 00）晶面与溶剂之间的界面相互作用能，显著降低CAF晶体的纵横比。在PPG1000添加量为0.82% （g/g溶剂）的条件下，成功制备了长径比约为16的棒状CAF晶体。此外，还测试了棒状晶体的攻丝密度和休止角。聚合物添加剂有效调节了CAF针状晶体的形态及其流动特性，对提高CAF晶体产品的性能和设计类似的针状晶体体系具有重要的科学和工程价值。

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来源期刊

Particuology 工程技术-材料科学：综合

CiteScore

6.70

自引率

2.90%

发文量

1730

审稿时长

32 days

期刊介绍： The word ‘particuology’ was coined to parallel the discipline for the science and technology of particles. Particuology is an interdisciplinary journal that publishes frontier research articles and critical reviews on the discovery, formulation and engineering of particulate materials, processes and systems. It especially welcomes contributions utilising advanced theoretical, modelling and measurement methods to enable the discovery and creation of new particulate materials, and the manufacturing of functional particulate-based products, such as sensors. Papers are handled by Thematic Editors who oversee contributions from specific subject fields. These fields are classified into: Particle Synthesis and Modification; Particle Characterization and Measurement; Granular Systems and Bulk Solids Technology; Fluidization and Particle-Fluid Systems; Aerosols; and Applications of Particle Technology. Key topics concerning the creation and processing of particulates include: -Modelling and simulation of particle formation, collective behaviour of particles and systems for particle production over a broad spectrum of length scales -Mining of experimental data for particle synthesis and surface properties to facilitate the creation of new materials and processes -Particle design and preparation including controlled response and sensing functionalities in formation, delivery systems and biological systems, etc. -Experimental and computational methods for visualization and analysis of particulate system. These topics are broadly relevant to the production of materials, pharmaceuticals and food, and to the conversion of energy resources to fuels and protection of the environment.