Hi. I am trying to run adsorption locator on material studio. I successfully ran one calculation wherein I loaded my Graphene oxide as the surface with a small molecule. However, whenever i tried to add a ZnO nanoparticle, the system crashes either due to MS loading 2 out of 3 molecules etc.
To overcome this challenge, I built a layer-by-layer model of the 3 systems and attempted to run an adsorption locator on the system as one molecular entity. My job fails each time.
Lastly, I tried running the adsorption locator on GO and ZnO, same story - job failed.
Can anyone provide an insight into probable and workable solutions? Thanks
Hi,
you should try metropolis MC in SORPTION module in MS. Try to build your cell as tight as possible e.g. GO at the bottom of the cell, tight from 4 edges, then briefly estimate the upper empty volume. To do this, you should find the end-to-end distance of your molecule from long and short axes. In addition, the approximate molecule to surface distance is necessary:
empty place necessary (in angstrom)= (long axis end-to-end distance) + apprx. molecule to surface interaction distance.
if there is not enough place for molecules to be adsorbed, job fails. I guess SORPTION module could not find enough place to load molecules to saturate the surface. hope this works..
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