Difference between revisions of "F opt"
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Revision as of 10:55, 16 May 2019
The f_opt keyword determines whether a "self-consistent sigma" calculation is performed to optimize the effective translational hard-sphere diameters of the different components (f_opt = .true., which is also the default) as presented in Ref. [1], or instead the simpler treatment of Lai et al.[2], which follows the monocomponent formalism, is used (f_opt = .false.). For the effective rotational hard-sphere diameters, see f_opt_rot.
References
- ↑ M.A. Caro, T. Laurila, and O. Lopez-Acevedo. Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations. J. Chem. Phys. 145, 244504 (2016).
- ↑ P.-K. Lai, C.-M. Hsieh and S.-T. Lin. Rapid determination of entropy and free energy of mixtures from molecular dynamics simulations with the two-phase thermodynamic model. Phys. Chem. Chem. Phys. 14, 15206 (2012).
