[Pw_forum] [update]How to simulate cation H+ without electron or Li+ with only two electrons

[vega lew]

Dear all,

thanks for the reply of 
Lorenzo Paulatto, Axel Kohlmeyer and Hoi-land Sit.
I think I didn't introduce the background of the problem very clearly. 


We want to design a kind of materials for Li+/H+ cation storage. So the cations
are injected to the materials by voltage during the charge process and it will 
also can be driven out of the materials during the discharge process. Therefore
I think what I should concern is the ionization state of Li+ and H+. We want to
know the behavior of the _cation_ in the different  positions of the materials, such
as binding energy, transfer energy barrier from position to position in the material.
We can simplely imagine that the materials is a porous materials which can confine
small cations by a force between chemical bond and physical force.

Of course the cations may be accept some electrons from the storage materials.
As Axel Kohlmeyer said the electrons of the system is not distinguishable, if I simplely 
remove a electrons from the whole system, and do the calculation by Q-E to investigate
the cations binding energy @ different site, or transfer energy barrier from site to site, do
you think the calculation can represent the real problem approximately?

thank you for reading.
 
Vega Lew
PH.D Candidate in Chemical Engineering

State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China



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