[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

[Dr. K. C. Bhamu]

Dear Dr. Michal Krompiec
Thank you very much for the quick response.

Additionally I need to mimic the experimental synthesis conditions for
which I need to add the pressure effect.

How can it be done with QE?

Thank you
Bhamu



On Mon, Jan 18, 2021 at 4:03 PM Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> 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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