[CP2K-user] [CP2K:20090] Re: Metal-oxide surfaces with polymer monomer units considering PBC

[Victor Nazarychev]

Hello Cp2K users! 

Perhaps someone can provide recommendations about the use of DFT simulation 
for simulating the adsorption of oligomers on a periodic metal-oxide 
surface.

Sincerely,
Victor

среда, 31 января 2024 г. в 10:12:44 UTC+3, Victor Nazarychev: 

> Hello Cp2K community,
>
> I conduct molecular dynamics simulations to investigate the interactions 
> between the Al2O3 and Fe2O3 metal oxide surfaces, which are infinite in the 
> XY plane, using classical models in Gromacs. The periodic boundary 
> conditions apply to all three directions: X, Y, and Z.
>
> Using the quantum chemistry technique, I want to analyze and compare the 
> binding or complex energy of metal-oxide-polymer nanocomposites. 
> Specifically, I will focus on the various monomer units of polymers and two 
> metal-oxide surfaces. The typical monomer unit of polymers is composed of 
> 100 atoms of carbon (C), nitrogen (N), oxygen (O), and hydrogen (H). In my 
> QC samples, the surfaces of Al2O3 and Fe2O3 consist of around 500 atoms. My 
> objective is to calculate the binding or complex energy by taking into 
> account periodic boundary conditions in two or three dimensions. The 
> questions are listed below:
>
> 1) Is the size of the whole systems consisting of around 600 atoms 
> sufficient for performing periodic boundary condition (PBC) calculations on 
> such systems?
>
> 2) Which basis sets and levels of quantum chemistry theory should I use 
> for first estimates to get scientifically significant outcomes?
>
> 3) Could you recommend any tutorials or examples of Cp2K simulations that 
> address solving comparable difficulties or modeling similar systems?
>
> Sincerely,
>
> Victor
>

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