The heterogeneous nucleation of pimelic acid under the effect of a template: experimental research and molecular simulation
File(s)
Accepted version
Supporting information
Author(s)
Type
Journal Article
Abstract
The nucleation experiments of pimelic acid were investigated in the absence and presence of a template. The results show that the template, malonamide, can selectively induce the nucleation of metastable form II of pimelic acid, while only stable form I of pimelic acid crystallizes under blank conditions. Furthermore, the nucleation of pimelic acid induced by a single crystal template was carried out and the induced crystals were characterized by Fourier transform infrared and micro-Raman spectroscopy. The lattice parameters and functional groups of the template and pimelic acid were analyzed, and it is inferred that functional groups play a critical role in the selective nucleation of pimelic acid. In addition, the surface structure of the template crystal was analyzed, and the result shows that the amide groups at both ends of the template molecules are exposed on the (111) and (011) faces, making these faces more likely to induce the nucleation of pimelic acid. The interaction energy, adsorption energy and mean square displacement analysis further verified the induction effect of the template faces on the pimelic acid molecules. The simulation results show that the interaction between the (111)/(011) faces and pimelic acid molecules is obviously stronger than that for other crystal faces. This study investigates the mechanism of heterogeneous nucleation at the molecular level, especially from the perspective of the effective faces, which may provide guidance about the control of polymorphs and selection of templates.
Date Issued
2022-04-21
Date Acceptance
2022-03-07
Citation
CrystEngComm, 2022, 24 (15), pp.2825-2835
ISSN
1466-8033
Publisher
Royal Society of Chemistry
Start Page
2825
End Page
2835
Journal / Book Title
CrystEngComm
Volume
24
Issue
15
Copyright Statement
© The Royal Society of Chemistry 2022.
Identifier
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000772121700001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
Subjects
ATTACHMENT ENERGY
Chemistry
Chemistry, Multidisciplinary
CRYSTAL HABIT
Crystallography
MORPHOLOGY
Physical Sciences
POLYMERS
POLYMORPH
PREFERENTIAL ORIENTATION
PYRAZINAMIDE
Science & Technology
SELECTIVE CRYSTALLIZATION
SURFACES
Publication Status
Published
Date Publish Online
2022-03-21