Evaluate the UNIFAC residual term
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(UNIFAC) | :: | self | ||||
| real(kind=pr), | intent(in) | :: | n(self%nmolecules) |
Moles vector |
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| real(kind=pr), | intent(in) | :: | T |
Temperature [K] |
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| real(kind=pr), | intent(out), | optional | :: | Ge |
Residual Gibbs excess energy |
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| real(kind=pr), | intent(out), | optional | :: | dGe_dn(self%nmolecules) |
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| real(kind=pr), | intent(out), | optional | :: | dGe_dn2(self%nmolecules,self%nmolecules) |
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| real(kind=pr), | intent(out), | optional | :: | dGe_dT |
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| real(kind=pr), | intent(out), | optional | :: | dGe_dT2 |
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| real(kind=pr), | intent(out), | optional | :: | dGe_dTn(self%nmolecules) |
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| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=pr), | public | :: | Ejk(self%ngroups,self%ngroups) | ||||
| real(kind=pr), | public | :: | Ge_aux | ||||
| real(kind=pr), | public | :: | aux_sum(self%nmolecules) | ||||
| real(kind=pr), | public | :: | aux_sum2 | ||||
| real(kind=pr), | public | :: | dEjk_dt(self%ngroups,self%ngroups) | ||||
| real(kind=pr), | public | :: | dEjk_dt2(self%ngroups,self%ngroups) | ||||
| real(kind=pr), | public | :: | dGe_dT_aux | ||||
| real(kind=pr), | public | :: | dGe_dn_aux(self%nmolecules) | ||||
| real(kind=pr), | public | :: | dlambda_ik_dT(self%nmolecules,self%ngroups) | ||||
| real(kind=pr), | public | :: | dlambda_ik_dT2(self%nmolecules,self%ngroups) | ||||
| real(kind=pr), | public | :: | dlambda_k_dT(self%ngroups) | ||||
| real(kind=pr), | public | :: | dlambda_k_dT2(self%ngroups) | ||||
| real(kind=pr), | public | :: | dlambda_k_dn(self%nmolecules,self%ngroups) | ||||
| real(kind=pr), | public | :: | dlambda_k_dn2(self%nmolecules,self%nmolecules,self%ngroups) | ||||
| real(kind=pr), | public | :: | dlambda_k_dndT(self%nmolecules,self%ngroups) | ||||
| logical, | public | :: | dn | ||||
| logical, | public | :: | dn2 | ||||
| logical, | public | :: | dt | ||||
| logical, | public | :: | dt2 | ||||
| logical, | public | :: | dtn | ||||
| integer, | public | :: | i | ||||
| integer, | public | :: | j | ||||
| integer, | public | :: | k | ||||
| integer, | public | :: | l | ||||
| real(kind=pr), | public | :: | lambda_ik(self%nmolecules,self%ngroups) | ||||
| real(kind=pr), | public | :: | lambda_k(self%ngroups) | ||||
| logical, | public | :: | pge | ||||
| real(kind=pr), | public | :: | sum_Q_v_dlambda_k_dn(self%nmolecules,self%nmolecules) | ||||
| real(kind=pr), | public | :: | sum_ni_vij_Qj_Ejk(self%ngroups) | ||||
| real(kind=pr), | public | :: | sum_ni_vij_Qj_dEjk_dT(self%ngroups) | ||||
| real(kind=pr), | public | :: | sum_ni_vik_Qk | ||||
| real(kind=pr), | public | :: | sum_nl_vlj(self%ngroups) | ||||
| real(kind=pr), | public | :: | sum_vQ_Lambda(self%nmolecules) | ||||
| real(kind=pr), | public | :: | sum_vij_Qj_Ejk(self%nmolecules,self%ngroups) | ||||
| real(kind=pr), | public | :: | sum_vij_Qj_dEjk_dT(self%nmolecules,self%ngroups) | ||||
| real(kind=pr), | public | :: | sum_vij_Qj_dEjk_dT2(self%nmolecules,self%ngroups) | ||||
| real(kind=pr), | public | :: | sum_vij_Qj_dlambdas_dT(self%nmolecules) | ||||
| real(kind=pr), | public | :: | sum_vij_Qj_dlambdas_dT2(self%nmolecules) | ||||
| real(kind=pr), | public | :: | sum_vik_Qk(self%nmolecules) | ||||
| real(kind=pr), | public | :: | theta_j(self%ngroups) |