Resolving non-equilibrium shape variations amongst millions of gold nanoparticles
arxiv(2024)
摘要
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 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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