Resolving Nonequilibrium Shape Variations among Millions of Gold Nanoparticles

Shen, Zhou; Xavier, Paul Lourdu; Bean, Richard; Bielecki, Johan; Bergemann, Martin; Daurer, Benedikt J.; Ekeberg, Tomas; Estillore, Armando D.; Fangohr, Hans; Giewekemeyer, Klaus; Karnevskiy, Mikhail; Kirian, Richard A.; Kirkwood, Henry; Kim, Yoonhee; Koliyadu, Jayanath P.; Lange, Holger; Letrun, Romain; Lübke, Jannik; Mall, Abhishek; Michelat, Thomas; Morgan, Andrew J.; Roth, Nils; Samanta, Amit K.; Sato, Tokushi; Sikorski, Marcin; Schulz, Florian; Vagovic, Patrik; Wollweber, Tamme; Worbs, Lena; Maia, Filipe; Horke, Daniel Alfred; Küpper, Jochen; Mancuso, Adrian P.; Chapman, Henry N.; Ayyer, Kartik; Loh, N. Duane

doi:10.1021/acsnano.4c00378

Title: Resolving Nonequilibrium Shape Variations among Millions of Gold Nanoparticles

Journal Article · Wed May 29 00:00:00 UTC 2024 · ACS Nano

DOI: https://doi.org/10.1021/acsnano.4c00378 · OSTI ID:2471133

Shen, Zhou ^[1]; Xavier, Paul Lourdu ^[2]; Bean, Richard ^[3];

^[3]; Bergemann, Martin ^[3];

^[4]; Ekeberg, Tomas ^[5];

^[6]; Fangohr, Hans ^[3]; Giewekemeyer, Klaus ^[3]; Karnevskiy, Mikhail ^[3]; Kirian, Richard A. ^[7]; Kirkwood, Henry ^[3]; Kim, Yoonhee ^[3];

^[3];

^[8];

^[3]; Lübke, Jannik ^[9]; Mall, Abhishek ^[10]; Michelat, Thomas ^[3] more »

National Univ. of Singapore (Singapore); Max Planck Institute for the Structure and Dynamics of Matter (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science
Max Planck Institute for the Structure and Dynamics of Matter (Germany); Univ. of Hamburg (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science; European XFEL, Schenefeld (Germany)
European XFEL, Schenefeld (Germany)
National Univ. of Singapore (Singapore); Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.
Uppsala Univ. (Sweden)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science
Arizona State Univ., Tempe, AZ (United States)
Univ. of Hamburg (Germany); Univ. of Potsdam (Germany)
Univ. of Hamburg (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science
Max Planck Institute for the Structure and Dynamics of Matter (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science
Univ. of Melbourne, VIC (Australia)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science; Univ. of Hamburg (Germany)
Univ. of Hamburg (Germany)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science; European XFEL, Schenefeld (Germany)
Max Planck Institute for the Structure and Dynamics of Matter (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science; Univ. of Hamburg (Germany)
Uppsala Univ. (Sweden); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Univ. of Hamburg (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Center for Free-Electron Laser Science; Radboud Univ., Nijmegen (Netherlands)
European XFEL, Schenefeld (Germany); Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.; La Trobe Univ., Melbourne, VIC (Australia)
National Univ. of Singapore (Singapore)

Nanoparticles, exhibiting functionally relevant structural heterogeneity, are at the forefront of cutting-edge research. Now, high-throughput single-particle imaging (SPI) with X-ray free-electron lasers (XFELs) creates opportunities for recovering the shape distributions of millions of particles that exhibit functionally relevant structural heterogeneity. To realize this potential, three challenges have to be overcome: (1) simultaneous parametrization of structural variability in real and reciprocal spaces; (2) efficiently inferring the latent parameters of each SPI measurement; (3) scaling up comparisons between 10⁵ structural models and 10⁶ XFEL-SPI measurements. Here, we describe how we overcame these three challenges to resolve the nonequilibrium shape distributions within millions of gold nanoparticles imaged at the European XFEL. These shape distributions allowed us to quantify the degree of asymmetry in these particles, discover a relatively stable “shape envelope” among nanoparticles, discern finite-size effects related to shape-controlling surfactants, and extrapolate nanoparticles’ shapes to their idealized thermodynamic limit. Ultimately, these demonstrations show that XFEL SPI can help transform nanoparticle shape characterization from anecdotally interesting to statistically meaningful.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2471133

Journal Information:: ACS Nano, Journal Name: ACS Nano Journal Issue: 24 Vol. 18; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Monte Carlo
XFEL
gold nanoparticle
high-throughput single-particle imaging
structural heterogeneity

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