Igor V. Volgin,
Artyom D. Glova
,
Victor M. Nazarychev
,
Sergey V. Larin
,
Sergey V. Lyulin
and
Andrey A. Gurtovenko
*
Institute of Macromolecular Compounds, Russian Academy of Sciences, Bolshoi Prospect V.O. 31, St. Petersburg, 199004, Russia. E-mail: a.gurtovenko@gmail.com
First published on 24th August 2020
Correction for ‘Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins’ by Artyom D. Glova et al., RSC Adv., 2019, 9, 38834–38847, DOI: 10.1039/C9RA07325F.
![]() | ||
Fig. 1 Mass density of n-eicosane samples as a function of temperature for the GROMOS force field, cf. Fig. 2(b) of the original publication. The open black squares show the original incorrect data, and the closed red squares correspond to the corrected results. For the sake of comparison, the experimental data2,3 is also presented. |
Most structural and dynamic characteristics also changed after the 1–4 interactions were properly accounted for. Below we present the updated versions of Tables 1 and 2 of the original publication.
Force field | Tc, K | CTE, 10−4 K−1 | Rg, nm (T = 250 K) | Rg, nm (T = 450 K) | H, nm (T = 250 K) | H, nm (T = 450 K) |
---|---|---|---|---|---|---|
GAFF | 330 ± 1 | 17.4 ± 0.1 | 0.75 ± 0.01 | 0.60 ± 0.01 | 2.43 ± 0.01 | 1.70 ± 0.01 |
GAFF2 | 365 ± 2 | 14.3 ± 0.1 | 0.75 ± 0.01 | 0.62 ± 0.01 | 2.43 ± 0.01 | 1.82 ± 0.01 |
OPLS-AA | 365 ± 1 | 14.7 ± 0.1 | 0.74 ± 0.01 | 0.62 ± 0.01 | 2.42 ± 0.01 | 1.80 ± 0.01 |
L-OPLS-AA | 265 ± 3 | 12.3 ± 0.1 | 0.72 ± 0.01 | 0.57 ± 0.01 | 2.29 ± 0.01 | 1.63 ± 0.01 |
CHARMM36 | 320 ± 1 | 12.4 ± 0.1 | 0.74 ± 0.01 | 0.59 ± 0.01 | 2.39 ± 0.01 | 1.69 ± 0.01 |
GROMOS | 270 ± 1 | 9.1 ± 0.1 | 0.72 ± 0.01 | 0.58 ± 0.01 | 2.34 ± 0.01 | 1.66 ± 0.01 |
NERD | 270 ± 1 | 11.6 ± 0.1 | 0.74 ± 0.01 | 0.58 ± 0.01 | 2.41 ± 0.01 | 1.64 ± 0.01 |
OPLS-UA | 310 ± 1 | 7.6 ± 0.1 | 0.73 ± 0.01 | 0.57 ± 0.01 | 2.38 ± 0.01 | 1.63 ± 0.01 |
PYS | 270 ± 10 | 9.0 ± 0.1 | 0.72 ± 0.01 | 0.55 ± 0.01 | 2.34 ± 0.01 | 1.57 ± 0.01 |
TraPPE | 280 ± 1 | 9.6 ± 0.1 | 0.74 ± 0.01 | 0.58 ± 0.01 | 2.41 ± 0.01 | 1.65 ± 0.01 |
Experiment | 310 (ref. 4) | 8.8–8.9 (ref. 2 and 3) | — | — | 2.43 (ref. 5) | — |
Force field | η, mPa s | D, 10−5 cm2 s−1 | ρ, kg m−3 |
---|---|---|---|
GAFF | 0.42 ± 0.04 | 2.9 ± 0.2 | 592.3 ± 0.1 |
GAFF2 | 0.59 ± 0.01 | 2.1 ± 0.1 | 633.5 ± 0.1 |
OPLS-AA | 0.83 ± 0.07 | 1.6 ± 0.1 | 668.2 ± 0.1 |
L-OPLS-AA | 0.64 ± 0.08 | 2.2 ± 0.2 | 656.4 ± 0.1 |
CHARMM36 | 0.60 ± 0.04 | 2.1 ± 0.2 | 658.1 ± 0.1 |
GROMOS | 0.52 ± 0.01 | 2.7 ± 0.1 | 690.3 ± 0.1 |
NERD | 0.32 ± 0.01 | 3.6 ± 0.1 | 661.0 ± 0.1 |
OPLS-UA | 0.79 ± 0.02 | 1.8 ± 0.1 | 753.1 ± 0.1 |
PYS | 0.53 ± 0.01 | 2.6 ± 0.1 | 698.8 ± 0.1 |
TraPPE | 0.45 ± 0.04 | 2.9 ± 0.1 | 693.7 ± 0.1 |
Experiment | 0.594 (T = 453 K)6 | 2.2 (T = 443 K)7 | 696.0 (T = 440 K)3 |
Overall, the GROMOS force field does not show abnormal behavior for the n-eicosane sample anymore and performs rather similarly to other united-atom force fields such as e.g. PYS. The main conclusions of the original publication remain unchanged since the use of all-atom general-purpose force fields was shown to provide a more realistic description for n-eicosane as compared to their united-atom counterparts.
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
This journal is © The Royal Society of Chemistry 2020 |