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000610716 005__ 20240826212031.0
000610716 0247_ $$2arXiv$$aarXiv:2401.04896
000610716 0247_ $$2datacite_doi$$a10.3204/PUBDB-2024-04693
000610716 037__ $$aPUBDB-2024-04693
000610716 041__ $$aEnglish
000610716 088__ $$2arXiv$$aarXiv:2401.04896
000610716 1001_ $$0P:(DE-H253)PIP1085061$$aShen, Zhou$$b0
000610716 245__ $$aResolving non-equilibrium shape variations amongst millions of gold nanoparticles
000610716 260__ $$c2024
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000610716 520__ $$aNanoparticles, 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 unprecedented 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 $10^5$ structural models and $10^6$ XFEL-SPI measurements. Here, we describe how we overcame these three challenges to resolve the non-equilibrium 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' amongst 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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000610716 536__ $$0G:(GEPRIS)194651731$$aDFG project 194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731)$$c194651731$$x2
000610716 536__ $$0G:(EU-Grant)609920$$aAXSIS - Frontiers in Attosecond X-ray Science: Imaging and Spectroscopy (609920)$$c609920$$fERC-2013-SyG$$x3
000610716 588__ $$aDataset connected to arXivarXiv
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000610716 7001_ $$0P:(DE-H253)PIP1011694$$aGiewekemeyer, Klaus$$b10
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000610716 7001_ $$0P:(DE-H253)PIP1019230$$aSchulz, Florian$$b27
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000610716 7001_ $$0P:(DE-HGF)0$$aXavier, Paul Lourdu$$b31
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000610716 7001_ $$0P:(DE-H253)PIP1018933$$aHorke, Daniel A.$$b33
000610716 7001_ $$0P:(DE-H253)PIP1012175$$aKüpper, Jochen$$b34$$udesy
000610716 7001_ $$0P:(DE-H253)PIP1006340$$aMancuso, Adrian P.$$b35
000610716 7001_ $$0P:(DE-H253)PIP1006324$$aChapman, Henry N.$$b36$$udesy
000610716 7001_ $$0P:(DE-H253)PIP1023449$$aAyyer, Kartik$$b37
000610716 7001_ $$0P:(DE-H253)PIP1029657$$aLoh, N. Duane$$b38$$eCorresponding author
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