1Site CO2 vs 3SIte CO2

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1Site CO2 vs 3SIte CO2

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dimitris13

Hi all,

i am simulating the CO2 adsorption by Carbon nanotubes for both 1 site and 3 site CO2 models. However as i study the densities around the nanotubes i see that the densities from the 1 Site is of one order higher that the 3 Site one. Can anyone explain if this only hapenning due to the electrostatic terms?

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