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DOI: 10.1039/D0CP90245D (Correction) Phys. Chem. Chem. Phys., 2020, 22, 26025-26025

Correction: Salt parameterization can drastically affect the results from classical atomistic simulations of water desalination by MoS2 nanopores

João P. K. Abal a, José Rafael Bordin *b and Marcia C. Barbosa a
aInstitute of Physics, Federal University of Rio Grande do Sul, 91501-970, Porto Alegre, Brazil. E-mail: joao.abal@ufrgs.br; marcia.barbosa@ufrgs.br
bDepartment of Physics, Institute of Physics and Mathematics, Federal University of Pelotas, Rua dos Ipês, Capão do Leão, RS 96050-500, Brazil. E-mail: jrbordin@ufpel.edu.br

Received 21st October 2020 , Accepted 21st October 2020

First published on 5th November 2020

Abstract

Correction for ‘Salt parameterization can drastically affect the results from classical atomistic simulations of water desalination by MoS2 nanopores’ by João P. K. Abal et al., Phys. Chem. Chem. Phys., 2020, 22, 11053–11061, DOI: 10.1039/d0cp00484g.

Our manuscript contained a NaCl-ε charge parameter error in Table 1. The corrected Table 1 is shown below, the references are the same as in the original article but are labelled 1–6 here:
Table 1 The Lennard-Jones parameters and atoms charges employed in the simulations
σ LJ [Å] ε LJ [kcal mol−1] Charge (e)
Na-ε[thin space (1/6-em)]1 2.52 0.0346 0.885
Cl-ε[thin space (1/6-em)]1 3.85 0.3824 −0.885
Na-J[thin space (1/6-em)]2 2.18 0.1684 1.0
Cl-J[thin space (1/6-em)]2 4.92 0.0117 −1.0
O-Tip4p/ε[thin space (1/6-em)]3 3.165 0.1848 −1.054
H-Tip4p/ε[thin space (1/6-em)]3 0.0 0.0 0.5270
O-Tip4p/2005[thin space (1/6-em)]4 3.1589 0.1852 −1.1128
H-Tip4p/2005[thin space (1/6-em)]4 0.0 0.0 0.5564
Mo[thin space (1/6-em)]5 4.20 0.0135 0.6
S5 3.13 0.4612 −0.3
C[thin space (1/6-em)]6 3.40 0.0860 0.0

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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