[CP2K-user] [CP2K:19858] Metal-oxide surfaces with polymer monomer units considering PBC

[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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