[QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes

[Michal Krompiec]

Dear K C Bhamu,
To get the enthalpy and entropy at T>0 (and the zero-point energy which you
haven't included yet) you need to perform a phonon calculation.
Best regards,
Michal Krompiec

On Mon, 18 Jan 2021 at 10:16, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear QE Users,
> [I am using QE_6.4 and 6.6!!]
> I am looking for a QE based good reference and some advice for my work:
> dehydrogenation of a molecule (let's say it is C6H12).
>
> I am trying to calculate dehydrogenation enthalpy of this molecule.
>
> I have obtained my dehydrogenation reaction energy diagram for each step
> but that is at 0K and 0P.
> ΔG = ΔH - T* ΔS
> In QE we have T=0, so ΔG = ΔH.
>
> Now I want to calculate the thermodynamic and activation parameters at
> standard (~25 °C, and 0.1MPa) and experimental conditions (~150 °C, and
> 7MPa) {Please seeTable 1,2 of [1] what I mean for it} with and without the
> solvent.
>
> How can I get these thermodynamic and activation parameters at some
> particular temperature and pressure?
>
> If I am wrong,  then I need to use environ code [2] to include the solvent
> effect in my study. Right?
> [1].
> https://www.sciencedirect.com/science/article/pii/S0360319915005753#appsec1
> [2]. https://github.com/environ-developers/Environ/releases
>
> If I missed something to explain my problem, I am sorry and I will share
> it if you suggest the missing information.
>
> Any help will be appreciated.
>
> Thank you very much
>
> Regards
> K C Bhamu
> University of Ulsan
> ROK
>
>
>
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