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extending_the_polymorph_landscape_final.pdf (31.09 MB)

Extending the Crystal Landscape Through Electric Field Controlled Crystallization – a Molecular Dynamics Case Study

submitted on 17.09.2018, 17:03 and posted on 19.09.2018, 13:58 by conor parks, Andy Koswa, Hsien-Hsin Tung, Nandkishor Nere, shailendra Bordawekar, Zoltan K. Nagy, Doraiswami Ramkrishna

Through molecular dynamics simulations, we report on a new development concerned with creating hitherto unknown polymorphs by influencing crystallization with a suitably constituted electric field. The methodology has the potential to add to crystallization technology whose exploration has been so far limited to the manipulation of temperature, solvent and additives. This enhanced scope for control of crystal structure with novel properties should serve the quest for advanced materials in industries as diverse as alternative energy, pharmaceuticals, and defense. Our methodology demonstrates the formation of a new crystal structure of glycine, created by the favorable alignment between the dipole moment of glycine in the new polymorphic form and the applied electric field. The electric field not only controls the crystal form by varying the molecular packing, but also the dissolution and growth kinetics, as well as the crystal morphology. Molecular dynamics is thus shown to be an effective tool in elucidating the power of an electric field in controlling crystal structure and its properties.


This research was funded by AbbVie grant number 8000053025 and 8000069224. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575.


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Purdue University



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Declaration of Conflict of Interest