**Finite-size excess-entropy scaling for simple liquids**

M Sevilla and A Banerjee and R Cortes-Huerto, JOURNAL OF CHEMICAL PHYSICS, 158, 204502 (2023).

DOI: 10.1063/5.0142912

Explicit and implicit size effects in computer simulations result from
considering systems with a fixed number of particles and periodic
boundary conditions, respectively. We investigate these effects in the
relation D*(L) = A(L) exp(alpha(L)s(2)(L)) between reduced self-
diffusion coefficient D*(L) and two-body excess entropy s2(L) for
prototypical simple-liquid systems of linear size L. To this aim, we
introduce and validate a finite-size two-body excess entropy integral
equation. Our analytical arguments and simulation results show that
s2(L) exhibits a linear scaling with 1/L. Since D*(L) displays a similar
behavior, we show that the parameters A(L) and alpha(L) are also
linearly proportional to 1/L. By extrapolating to the thermodynamic
limit, we report the coefficients A(infinity) = 0.048 +/- 0.001 and a8 =
1.000 +/- 0.013 that agree well with the universal values available in
the literature **M. Dzugutov, Nature 381, 137-139 (1996)**. Finally, we
find a power law relation between the scaling coefficients for D*(L) and
s(2)(L), suggesting a constant viscosity-to-entropy ratio. (c) 2023
Author(s). All article content, except where otherwise noted, is
licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/).

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