Addition/Correction pubs.acs.org/JPCB
Correction to “Polarizable Model for DMSO and DMSO−Water Mixtures” Stephan J. Bachmann and Wilfred F. van Gunsteren* J. Phys. Chem. B 2014, 118 (34), 10175−10186. DOI: 10.1021/jp5035695 To our dismay, we have found an error in the calculation of the excess free energy ΔFexc for the polarizable DMSO/D model. This model is based on a damped, nonlinear molecular polarizability. In the calculation of ΔFexc, the damping parameter was erroneously not multiplied by a factor (4πε0)1/2 = 0.08483861 (kJ mol−1 e−2 nm)−1/2, which led to too much damping and the value ΔFexc = 28.9 kJ mol−1 in Table 2 and the solid lines in the upper panels of Figures 5 and 6. The correct value is ΔFexc = 31.4 kJ mol−1, and the correct curves for ΔFexc of mixtures of polarizable DMSO/D with polarizable COS/G2 water and with nonpolarizable DMSO molecules are given in Figures 1 and 2, respectively. All other results remain unchanged, and so are the conclusions. The authors would like to apologize for the inconvenience to the reader.
Figure 1. Excess free energy for mixtures of polarizable DMSO/D with polarizable COS/G2 water (solid lines and circles) or with nonpolarizable SPC water (dashed lines and diamonds). xwater is the mole fraction of water molecules.
Published: October 24, 2016 © 2016 American Chemical Society
11335
DOI: 10.1021/acs.jpcb.6b10382 J. Phys. Chem. B 2016, 120, 11335−11336
The Journal of Physical Chemistry B
Addition/Correction
Figure 2. Excess free energy for mixtures of polarizable DMSO/D and nonpolarizable DMSO molecules. xDMSO is the mole fraction of nonpolarizable DMSO molecules. The horizontal dashed line represents the experimental value.
11336
DOI: 10.1021/acs.jpcb.6b10382 J. Phys. Chem. B 2016, 120, 11335−11336
