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This MOF is notable for the presence of open-metal copper sites and high nitrogen content on the linkers. Our simulations, which include explicit many-body polarization interactions, accurately modeled macroscopic thermodynamic properties e. The simulated H 2 and CO 2 sorption results obtained using a polarizable potential for the respective sorbates are in good agreement with the corresponding experimental data, especially near ambient pressure.
Simulations of gas sorption were also performed in [ 1 ] using nonpolarizable potentials for the individual sorbates; these beste bucher binare optionen 6024 potentials from the TraPPE force field for most sorbates. The article was received on 09 Octaccepted on 18 Dec and first published on 18 Dec If you are not the author of this article and you wish to reproduce material from it in a third party non-RSC publication you must formally request permission using RightsLink.
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