Rheology based estimates of self- And collective diffusivities in viscous liquids

C. Gainaru; S. Ahlmann; L. S. Röwekamp; K. Moch; S. P. Bierwirth; R. Böhmer

doi:10.1063/5.0055811

Rheology based estimates of self- And collective diffusivities in viscous liquids

C. Gainaru, S. Ahlmann, L. S. Röwekamp, K. Moch, S. P. Bierwirth, R. Böhmer

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6 Scopus citations

Abstract

The self-diffusion coefficient of viscous liquids is estimated on the basis of a simple analysis of their rheological shear spectra. To this end, the Almond-West approach, previously employed to access single-particle diffusivities in ionic conductors, is generalized for application to molecular dynamics in supercooled liquids. Rheology based estimates, presented for indomethacin, ortho-terphenyl, and trinaphthylbenzene, reveal relatively small, yet systematic differences when compared with diffusivity data directly measured for these highly viscous liquids. These deviations are discussed in terms of mechanical Haven ratios, introduced to quantify the magnitude of collective translational effects that have an impact on the viscous flow.

Original language	English
Article number	011101
Journal	Journal of Chemical Physics
Volume	155
Issue number	1
DOIs	https://doi.org/10.1063/5.0055811
State	Published - Jul 7 2021
Externally published	Yes

Funding

This work was partially funded by the Deutsche Forschungsge-meinschaft (Grants GA2680/1-1, BO1301/14-1, and GA2680/3-1). We thank Mark Ediger for sending us tabulated values of the diffusion coefficients published in Figs. 5 and 6 of Ref. 3.

Funders	Funder number
Deutsche Forschungsgemeinschaft	BO1301/14-1, GA2680/3-1, GA2680/1-1

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AU - Ahlmann, S.

AU - Röwekamp, L. S.

AU - Moch, K.

AU - Bierwirth, S. P.

AU - Böhmer, R.

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Rheology based estimates of self- And collective diffusivities in viscous liquids

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