Difference between revisions of "F opt"

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(Monocomponent hard-sphere diameter)
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The <code>f_opt</code> keyword determines whether a "self-consistent sigma" calculation is performed to optimize the effective '''translational''' hard-sphere diameters of the different components (<code>f_opt = .true.</code>, which is also the default) as presented in Ref. <ref name="caro_2016" />, or instead the simpler treatment of Lai et al.<ref name="lai_2012" />, which follows the monocomponent formalism, is used (<code>f_opt = .false.</code>). For the effective ''rotational'' hard-sphere diameters, see <code>[[f_opt_rot]]</code>.
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The <code>f_opt</code> keyword determines whether a "self-consistent sigma" calculation is performed to optimize the effective '''translational''' hard-sphere diameters of the different components (<code>f_opt = .true.</code>, which is also the default) as presented in Ref. <ref name="caro_2016" />, or instead the simpler treatment of Lai et al.<ref name="lai_2012" />, which follows the monocomponent formalism, is used (<code>f_opt = .false.</code>). For the effective ''rotational'' hard-sphere diameters, see <code>[[f_rot_opt]]</code>.
  
 
== Monocomponent hard-sphere diameter ==
 
== Monocomponent hard-sphere diameter ==

Latest revision as of 06:29, 17 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_rot_opt.

Monocomponent hard-sphere diameter

In the original 2PT paper by Lin et al.[3], the effective hard-sphere diameter of a monocomponent system (all molecules/groups are the same) is not explicitly calculated. Instead, the fluidicity is uniquely defined from the thermodynamic state of the system, [math](N,V,T)[/math], and the (translational) zero-frequency density of states, [math]S_\text{trn}(0)[/math].

References

  1. 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).
  2. 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).
  3. S.-T. Lin, M. Blanco and W.A. Goddard III. The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids. J. Chem. Phys. 119, 11792 (2003).