In summary, we analyzed the host-guest and guest-guest interactions upon adsorption of chlorinated methanes in DUT-8(Ni). By applying a fully flexible MD setup we were able to cover a significant part of the realistic conformational space and e.g. also capture entropic effects that cannot be modeled using static (e.g. GC) methods. We showed that our simulation model developed previously allows insights into available experimental results. As for the stability of the MOF itself, dispersion interactions play an important role in the description of the host-guest and guest-guest interactions. Our simulations match experimental heats of adsorption of chlorinated methanes well and call for additional experiments to reinvestigate the heat of adsorption of CCl 4 . Acknowledgement This project was funded by Deutsche Forschungsgemeinschaft through FOR2433. Special thanks to our collaborator S. Ehrling for providing insights into experimental procedures and results. We thank ZIH Dresden for providing computational resources.