zmeri / PC-SAFT

Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms
GNU General Public License v3.0
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Calculation of residual enthalpy of liquid #88

Closed Jackxi1024 closed 3 years ago

Jackxi1024 commented 3 years ago

Hello! I found that pc-saft is very accurate in calculating the properties of gas and the density of liquid, but the calculation of residual enthalpy of liquid is different from Aspen.

The parameter "phase" is needed in pcsaftden() to distinguish between liquid and vapor. Why pcsaft hres() has no parameter "phase" ? I think this is the reason why the calculation of liquid residual enthalpy is different from Aspen.

Looking forward to your reply, thank you very much

zmeri commented 3 years ago

The density is one of the input parameters to pcsaft_hres(), and therefore, the phase doesn't need to be specified. If you want the residual enthalpy of the liquid phase, then you give the liquid density. Same for the vapor phase.

I have tested the residual calorific property values and found that they are quite similar to those from Aspen, but I only tested for a handful of compounds. Let me know how it goes.

On Tue, Jun 22, 2021 at 11:22 AM Jackxi1024 @.***> wrote:

Hello! I found that pc-saft is very accurate in calculating the properties of gas and the density of liquid, but the calculation of residual enthalpy of liquid is different from Aspen.

The parameter "phase" is needed in pcsaftden() to distinguish between liquid and vapor. Why pcsaft hres() has no parameter "phase" ? I think this is the reason why the calculation of liquid residual enthalpy is different from Aspen.

Looking forward to your reply, thank you very much

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zmeri commented 3 years ago

I'm going to go ahead and close this issue. If your problem wasn't solved by my answer, we can reopen the issue later.