LAPSE:2019.0839
Published Article
LAPSE:2019.0839
Exploring New Crystal Structures of Glycine via Electric Field-Induced Structural Transformations with Molecular Dynamics Simulations
Pelin Su Bulutoglu, Conor Parks, Nandkishor K. Nere, Shailendra Bordawekar, Doraiswami Ramkrishna
July 30, 2019
Being able to control polymorphism of a crystal is of great importance to many industries, including the pharmaceutical industry, since the crystal’s structure determines significant physical properties of a material. While there are many conventional methods used to control the final crystal structure that comes out of a crystallization unit, these methods fail to go beyond a few known structures that are kinetically accessible. Recent studies have shown that externally applied fields have the potential to effectively control polymorphism and to extend the set of observable polymorphs that are not accessible through conventional methods. This computational study focuses on the application of high-intensity dc electric fields (e-fields) to induce solid-state transformation of glycine crystals to obtain new polymorphs that have not been observed via experiments. Through molecular dynamics simulations of solid-state α -, β -, and γ -glycine crystals, it has been shown that the new polymorphs sustain their structures within 125 ns after the electric field has been turned off. It was also demonstrated that strength and direction of the electric field and the initial structure of the crystal are parameters that affect the resulting polymorph. Our results showed that application of high-intensity dc electric fields on solid-state crystals can be an effective crystal structure control method for the exploration of new crystal structures of known materials and to extend the range of physical properties a material can have.
Keywords
crystal structure, electric fields, molecular dynamics, polymorph control, polymorphism
Subject
Suggested Citation
Bulutoglu PS, Parks C, Nere NK, Bordawekar S, Ramkrishna D. Exploring New Crystal Structures of Glycine via Electric Field-Induced Structural Transformations with Molecular Dynamics Simulations. (2019). LAPSE:2019.0839
Author Affiliations
Bulutoglu PS: School of Chemical Engineering, Purdue University, 480 West Stadium Mall, West Lafayette, IN 47907, USA
Parks C: Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093, USA
Nere NK: Process Research & Development, AbbVie, Inc., 1 North Waukegan Road, North Chicago, IL 60064, USA
Bordawekar S: Process Research & Development, AbbVie, Inc., 1 North Waukegan Road, North Chicago, IL 60064, USA
Ramkrishna D: School of Chemical Engineering, Purdue University, 480 West Stadium Mall, West Lafayette, IN 47907, USA
[Login] to see author email addresses.
Journal Name
Processes
Volume
7
Issue
5
Article Number
E268
Year
2019
Publication Date
2019-05-08
Published Version
ISSN
2227-9717
Version Comments
Original Submission
Other Meta
PII: pr7050268, Publication Type: Journal Article
Record Map
Published Article

LAPSE:2019.0839
This Record
External Link

doi:10.3390/pr7050268
Publisher Version
Download
Files
[Download 1v1.pdf] (1.2 MB)
Jul 30, 2019
Main Article
License
CC BY 4.0
Meta
Record Statistics
Record Views
453
Version History
[v1] (Original Submission)
Jul 30, 2019
 
Verified by curator on
Jul 30, 2019
This Version Number
v1
Citations
Most Recent
This Version
URL Here
https://psecommunity.org/LAPSE:2019.0839
 
Original Submitter
Calvin Tsay
Links to Related Works
Directly Related to This Work
Publisher Version