, where M0 is the atomic mass of carbon, kB the Boltzmann constant, T0 300 K, R0 1 nm. For all the values of the σ parameter, they should be multiplied by this reduced unit. Following is a detailed list of the corrections:| Phys. Chem. Chem. Phys., 2009, 11 | |
Additions and corrections Effective control of the transport coefficients of a coarse-grained liquid and polymer models using the dissipative particle dynamics and Lowe–Andersen equations of motion |
Hu-Jun Qian, Chee Chin Liew and Florian Müller-Plathe
Phys. Chem. Chem. Phys., 2009, 11, 1962 (DOI: 10.1039/b817584e). Amendment published 3rd April 2009
In the original article, the unit of the σ parameter was wrong. However, it does not change the main results and the conclusion of this article. Original unit of this parameter (given as Ns1/2) was wrong; it should be the reduced unit of IBISCO code, which is , where M0 is the atomic mass of carbon, kB the Boltzmann constant, T0 300 K, R0 1 nm. For all the values of the σ parameter, they should be multiplied by this reduced unit. Following is a detailed list of the corrections:
1. Fig. 1a is reproduced here with the correct σ parameter as follows:
2. On p1966. In the last sentence of column 1 (Section III, para. 2): "For example, when σ = 18 Ns1/2 or Γ/δt = 1.8 ps-1 at 238 K, and σ = 13 Ns1/2 or …"
This sentence should read as : "For example, when σ = 110.41 pNps1/2 or Γ/δt = 1.8 ps-1 at 238 K, and σ = 79.74 pNps1/2 or …"
3. Fig. 2 is reproduced with correct σ parameters in the legends as follows:
4. Fig. 3a is reproduced with the correct σ parameter as follows:
5. On p1967. From line 8 to line 9, in the 1st column: "When DPD noise strength σ is 13.0 Ns1/2, the diffusion…" should read as: "When DPD noise strength σ is 79.74 pNps1/2, the diffusion…"
6. Eqn (9), eqn (11), and Table 2 are reproduced with the correct σ parameter, they should read as follows:
Table 2 Calculated diffusion coefficients of ethyl-benzene at different temperatures both with DPD and Lowe–Andersen dynamics. Appropriate control parameters (σ in DPD, Γ/δt in LA dynamics) are listed, too. Reference diffusion coefficients from atomistic MD simulations (Dtarget) are listed as targets for comparison.
7. Fig. 4a is reproduced with the correct σ parameter as follows:
8. On p1968. From line 2 to line 3 of the 2nd column: "The appropriate σ parameter for DPD inferred from eqn (11) is 21 Ns1/2, …" should read as: "The appropriate σ parameter for DPD inferred from eqn (11) is 128.81 pNps1/2, …".
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.