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Crystal morphology prediction and experimental verification of venlafaxine hydrochloride

Published online by Cambridge University Press:  30 August 2022

Chenjing Liang Open the ORCID record for Chenjing Liang [Opens in a new window] ,
Jianghai Zhuang ,
Chenghan Zhuang ,
Zhaoxia Zhang ,
Guanglie Lv  and
Guoqing Zhang
Chenjing Liang
Affiliation:
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, China
Jianghai Zhuang
Affiliation:
Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd., Dongyang 322118, China
Chenghan Zhuang
Affiliation:
Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd., Dongyang 322118, China
Zhaoxia Zhang
Affiliation:
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, China
Guanglie Lv
Affiliation:
Zhejiang University, Hangzhou 310018, China
Guoqing Zhang*
Affiliation:
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, China
*
a)Author to whom correspondence should be addressed. Electronic mail: zgq@zstu.edu.cn
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Abstract

This paper aims to explore the influence of solvent effects on the crystal habit of venlafaxine hydrochloride using the modified attachment energy (MAE) model by molecular dynamics (MD) simulation. Solvent effects were investigated based on the different morphologies of venlafaxine hydrochloride acquired by simulation and experimental technology from the solvents of isopropanol, dimethyl sulfoxide, and acetonitrile. Firstly, morphologically dominant crystal faces were obtained through the prediction of crystal habit in vacuum by the attachment energy (AE) model. Subsequently, the MAEs were calculated by the MD simulation to modify the crystal shapes in a real solvent environment, and the simulation results were in agreement with the experimental ones. Meanwhile, in order to have a better understanding of the solvent effects, the surface structure was introduced to analyze the solvent adsorption behaviors. The results show that the crystal habits of venlafaxine hydrochloride are affected by the combination of the AE and surface structures. Finally, the flowability of the obtained crystal powders from different solvents was investigated by measurement and analysis of the angle of repose and compressibility. The above results verify that the physical properties are closely related to the morphologies of the crystals.

Keywords

crystal habitsolvent effectmolecular dynamics simulationsurface structureintermolecular interaction
Type
Technical Article
Information
Powder Diffraction , Volume 37 , Issue 3 , September 2022 , pp. 133 - 142
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Copyright
Copyright © Zhejiang Sci-tech University, 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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