Correction to Molecular Dynamics Simulations of Fullerene Diffusion

Addition/Correction pubs.acs.org/Macromolecules

Correction to Molecular Dynamics Simulations of Fullerene Diffusion in Polymer Melts Igor V. Volgin, Sergey V. Larin, Enrique Abad, and Sergey V. Lyulin* Macromolecules 2017, 50 (5), 2207−2218. DOI: 10.1021/acs.macromol.6b02050 In our recently published article,1 a few errors slipped into eq 1 as well as into the caption of Figure 10 and the legend of this figure. Following Tejedor et al.,2 we used eq 1, i.e. Pr(r ≤ r0t a /2) ≈

1 N

(2) Tejedor, V.; Benichou, O.; Voituriez, R.; Jungmann, R.; Simmel, F.; Selhuber-Unkel, C.; Oddershede, L. B.; Metzler, R. Quantitative Analysis of Single Particle Trajectories: Mean Maximal Excursion Method. Biophys. J. 2010, 98, 1364−1372.

N

∑ θ(ri(t ) − r0t a /2) i=1

(1)

to calculate the quantity on the left-hand side of the equation, which was referred to as “the probability to be inside the growing sphere”. Actually, the right-hand side gives the probability for the tracer particle to be outside the growing sphere (the sum of Heaviside functions gives unit probability when r ≥ r0ta/2 and 0 otherwise). Thus, eq 1 should be replaced by the following equation: Pr(r ≥ r0t a /2) ≈

1 N

N

∑ θ(ri(t ) − r0t a /2) i=1

(1′)

a/2

The value of Pr(r ≥ r0t ) should increase faster for a smaller initial radius r0 of the growing sphere. Thus, in Figure 10, blue symbols should correspond to r0 = 0.017 nm and black ones to r0 = 0.17 nm. The correct version of Figure 10 is presented below. In spite of these corrections, the main effect continues to be the onset of a plateau at sufficiently long times, and the conclusions of our paper remain unaffected. The authors thank Dr. Hu-Jun Qian for making them aware of the necessity of corrections.

Figure 10. Probabilities to find the C60 fullerene outside a growing sphere for initial radius of the growing sphere r0 = 0.017 and 0.17 nm.

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REFERENCES

(1) Volgin, I. V.; Larin, S. V.; Abad, E.; Lyulin, S. V. Molecular Dynamics Simulations of Fullerene Diffusion in Polymer Melts. Macromolecules 2017, 50, 2207−2218. © XXXX American Chemical Society

A

DOI: 10.1021/acs.macromol.7b01490 Macromolecules XXXX, XXX, XXX−XXX