Complex Dispersion of Detonation Nanodiamond Revealed by Machine Learning Assisted Cryo-TEM and Coarse-Grained Molecular Dynamics Simulations

Inga C Kuschnerus; Haotian Wen; Juanfang Ruan; Xinrui Zeng; Chun-Jen Su; U-Ser Jeng; George Opletal; Amanda S Barnard; Ming Liu; Masahiro Nishikawa; Shery L Y Chang

doi:10.1021/acsnanoscienceau.2c00055

Complex Dispersion of Detonation Nanodiamond Revealed by Machine Learning Assisted Cryo-TEM and Coarse-Grained Molecular Dynamics Simulations

ACS Nanosci Au. 2023 Apr 5;3(3):211-221. doi: 10.1021/acsnanoscienceau.2c00055. eCollection 2023 Jun 21.

Authors

Inga C Kuschnerus^{1

2}, Haotian Wen¹, Juanfang Ruan², Xinrui Zeng¹, Chun-Jen Su³, U-Ser Jeng^{3

4}, George Opletal⁵, Amanda S Barnard⁶, Ming Liu⁷, Masahiro Nishikawa⁷, Shery L Y Chang^{1

2}

Affiliations

¹ School of Materials Science and Engineering, University of New South Wales, Sydney, New South Wales 2052, Australia.
² Electron Microscope Unit, Mark Wainwright Analytical Centre, University of New South Wales, Sydney, New South Wales 2052, Australia.
³ National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan.
⁴ Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan.
⁵ CSIRO Data61, Clayton, Victoria 3168, Australia.
⁶ School of Computing, Australian National University, Acton, Australian Capital Territory 2601, Australia.
⁷ Daicel Corporation, Osaka 530-0011, Japan.

Abstract

Understanding the polydispersity of nanoparticles is crucial for establishing the efficacy and safety of their role as drug delivery carriers in biomedical applications. Detonation nanodiamonds (DNDs), 3-5 nm diamond nanoparticles synthesized through detonation process, have attracted great interest for drug delivery due to their colloidal stability in water and their biocompatibility. More recent studies have challenged the consensus that DNDs are monodispersed after their fabrication, with their aggregate formation poorly understood. Here, we present a novel characterization method of combining machine learning with direct cryo-transmission electron microscopy imaging to characterize the unique colloidal behavior of DNDs. Together with small-angle X-ray scattering and mesoscale simulations we show and explain the clear differences in the aggregation behavior between positively and negatively charged DNDs. Our new method can be applied to other complex particle systems, which builds essential knowledge for the safe implementation of nanoparticles in drug delivery.