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Atypical crystal growth within the Supercritical Antisolvent process: experimental and molecular modeling approach with Sodium Bicarbonate
The Journal of Supercritical Fluids ( IF 3.9 ) Pub Date : 2024-01-18 , DOI: 10.1016/j.supflu.2024.106188
Sébastien Clercq , Christelle Crampon , Elisabeth Badens

This paper presents the recrystallization of sodium bicarbonate (NaHCO3) using the Supercritical AntiSolvent process. The focus is pointed toward crystal habit and its modification induced by varying the solvent nature. The observed habit is uncommon with crystals exhibiting a “zigzag” shape. High Resolution Scanning Electron Microscopy observations refuted that this shape was due to particle attachment: those “zigzag” particles are likely monocrystals grown in a diffusion-limited media. Firstly, a molecular modeling study shed light on organic solvents that can interact strongly with NaHCO3 crystals. Such solvents were found to be ethylene glycol and glycine, in contrast to ethanol or water which likely interact weakly with NaHCO3 crystals. An experimental campaign confirmed the predicted interactions. Ethylene glycol interactions with NaHCO3 crystals led to the production of a different crystal salt. Alternatively, adding glycine as a growth inhibitor led to the initial polymorphic form, although with a modified growth mechanism.



中文翻译:

超临界反溶剂过程中的非典型晶体生长:碳酸氢钠的实验和分子建模方法

本文介绍了使用超临界反溶剂工艺进行碳酸氢钠 (NaHCO 3 ) 的重结晶。重点是晶体习性及其因改变溶剂性质而引起的改变。观察到的习惯对于呈现“之字形”形状的晶体来说并不常见。高分辨率扫描电子显微镜观察反驳说,这种形状是由于颗粒附着造成的:那些“之字形”颗粒很可能是在扩散限制介质中生长的单晶。首先,分子模型研究揭示了可以与 NaHCO 3晶体发生强烈相互作用的有机溶剂。发现这样的溶剂是乙二醇和甘氨酸,与可能与NaHCO 3晶体弱相互作用的乙醇或水相反。一项实验活动证实了预测的相互作用。乙二醇与NaHCO 3晶体相互作用导致产生不同的晶体盐。或者,添加甘氨酸作为生长抑制剂导致最初的多晶型,尽管生长机制有所改变。

更新日期:2024-01-19
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