Abstract
The determination of particle size by dynamic light scattering uses the Stokes–Einstein relation, which can break down for nanoscale objects. Here, we employ a molecular dynamics simulation of fully solvated 1–5 nm carbon nanoparticles for the refinement of the experimental data obtained for nanodiamonds in water by using dynamic light scattering. We performed molecular dynamics simulations in differently sized boxes and calculated nanoparticles diffusion coefficients using the velocity autocorrelation function and mean-square displacement. We found that the predictions of the Stokes–Einstein relation are accurate for nanoparticles larger than 3 nm while for smaller nanoparticles the diffusion coefficient should be corrected and different boundary conditions should be taken into account.
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Acknowledgments
The authors express gratitude to A.Ya. Vul for his attention to this work. S.K. and A.S. acknowledge the project “Physical–chemical principles of new functionalized materials based on carbon nanostructures”. E.E. acknowledges for support the Russian Foundation for Basic Research (Project 15-08-04413). Work was partly supported by the Skolkovo foundation and by the Russian Academy of Sciences. We thank the Joint Supercomputer Center of the Russian Academy of Sciences (JSCC RAS) for providing computational facilities.
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Koniakhin, S.V., Eliseev, I.E., Terterov, I.N. et al. Molecular dynamics-based refinement of nanodiamond size measurements obtained with dynamic light scattering. Microfluid Nanofluid 18, 1189–1194 (2015). https://doi.org/10.1007/s10404-014-1512-x
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DOI: https://doi.org/10.1007/s10404-014-1512-x