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DOI: 10.1039/C5CP90224J (Correction) Phys. Chem. Chem. Phys., 2016, 18, 1344-1345

Correction: Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration

Manish Chopra a and Niharendu Choudhury *b
aRadiation Safety Systems Division, Bhabha Atomic Research Centre, Mumbai – 400 085, India
bTheoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai – 400 085, India. E-mail: nihcho@barc.gov.in; Fax: +91 22-2551 5151; Tel: +91 22-2559 5089

Received 27th November 2015 , Accepted 27th November 2015

First published on 10th December 2015

Abstract

Correction for ‘Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration’ by Manish Chopra et al., Phys. Chem. Chem. Phys., 2015, 17, 27840–27850.

The authors would like to correct the units provided for the diffusion coefficients in Tables 2, 3, 4 and 5 of the published article which should read as 10−5 cm2 s−1, as seen in the amended Tables below.
Table 2 Diffusion coefficient values of overall water molecules at different temperatures for U1, U5 and U10 systems
Diffusion coefficients, DPBC (10−5 cm2 s−1) of overall water molecules
240 K 270 K 298 K 330 K 360 K
U1 1.82 3.43 5.28 7.51 9.60
U5 1.59 2.98 4.50 6.42 8.01
U10 1.36 2.45 3.58 4.88 6.27

Table 3 Diffusion coefficient values of water molecules within first coordination shell of uranyl ions at different temperatures for U1, U5 and U10 systems
Diffusion coefficients, DPBC (10−5 cm2 s−1) of coordination shell water molecules
240 K 270 K 298 K 330 K 360 K
U1 0.56 0.93 1.86 2.19 2.94
U5 0.54 0.86 1.35 2.09 2.44
U10 0.43 0.75 1.20 1.61 1.94

Table 4 Diffusion coefficient values for uranium atom of uranyl ions at different temperatures for U1, U5 and U10 systems
Diffusion coefficients, DPBC (10−5 cm2 s−1) for uranium atom of uranyl ion
240 K 270 K 298 K 330 K 360 K
U1 0.46 0.76 1.37 1.89 2.43
U5 0.36 0.70 1.09 1.63 2.12
U10 0.29 0.55 0.87 1.19 1.46

Table 5 Diffusion coefficient values of water molecules and uranyl ions corrected for system size at different temperatures for U1, U5 and U10 systems
  240 K 270 K 298 K 330 K 360 K
Corrected diffusion coefficients, Do (10−5 cm2 s−1) of overall water molecules
U1 2.25 4.01 6.07 8.59 10.98
U5 2.02 3.56 5.29 7.50 9.39
U10 1.79 3.03 4.37 5.96 7.65
Corrected diffusion coefficients, Do (10−5 cm2 s−1) of coordination shell water molecules
U1 0.99 1.51 2.65 3.27 4.32
U5 0.97 1.44 2.26 3.17 3.82
U10 0.86 1.33 1.99 2.69 3.32
Corrected diffusion coefficients, Do (10−5 cm2 s−1) of uranium atom of uranyl ions
U1 0.89 1.34 2.16 2.97 3.81
U5 0.79 1.28 1.88 2.71 3.50
U10 0.72 1.13 1.66 2.27 2.84

In addition, on page 27848, 4th line above Table 5, the value 2.3 × 10−9 cm2 s−1 should actually be 2.3 × 10−5 cm2 s−1.

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

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