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Studying the impact of the pre-exponential factor on templated nucleation

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journal contribution
posted on 2023-08-17, 08:26 authored by vivek vermavivek verma, Hamish Mitchell, Mingxia Guo, Benjamin K. Hodnett, Jerry Y.Y. Heng

Traditionally, the enhancement of nucleation rates in the presence of heterogeneous surfaces in crystallisation processes has been attributed to the modification of the interfacial energy of the system according to the classical nucleation theory. However, recent developments have shown that heterogeneous surfaces instead alter the pre-exponential factor of nucleation. In this work, the nucleation kinetics of glycine and diglycine in aqueous solutions have been explored in the presence and absence of a heterogeneous surface. Results from induction time experiments show that the presence of a heterogeneous surface increases the pre-exponential factor by 2-fold or more for both glycine and diglycine, while the interfacial energy remains unchanged for both species. This study suggests that the heterogeneous surface enhances the nucleation rate via hydrogen bond formation with both glycine and diglycine. This is verified by hydrogen bond propensity calculations, molecular functionality analysis, and calculation of the time taken for a solute molecule to attach to the growing nucleus, which is an order of magnitude shorter than the estimated lifetime of the hydrogen bond. The effect of the heterosurface is of greater magnitude for diglycine than for glycine, which may be due to the heightened molecular complementarity between the hydrogen bond donor and acceptor sites on diglycine and the heterosurface

Funding

Soft Template Mediated Peptide Crystallisation

European Commission

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SSPC_Phase 2

Science Foundation Ireland

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Seeding and Continuous Biopharmaceutical Crystallisation (SCoBiC)

Engineering and Physical Sciences Research Council

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Prosperity Partnership Call 3 Strategic Students-Eli Lilly and Imperial College London

Engineering and Physical Sciences Research Council

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Transforming synthetic drug manufacturing: novel processes, methods and tools

Engineering and Physical Sciences Research Council

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History

Publication

Faraday Discussions 235, pp. 199-218

Publisher

Royal Society of Chemistry

Also affiliated with

  • Bernal Institute
  • Synthesis and Solid State Pharmaceutical Centre

Department or School

  • Chemical Sciences

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