Re: [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
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
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 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
>>
>>
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [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
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 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
>
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
[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
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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
