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Hydration of surfaces #7

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henriasv opened this issue May 6, 2020 · 0 comments
Open

Hydration of surfaces #7

henriasv opened this issue May 6, 2020 · 0 comments
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@henriasv
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henriasv commented May 6, 2020

Dangling surface bonds tend to attract hydrogen. We should have some sort of functionality for supplying such hydrogens, at least on relatively flat surfaces. We could implement in a way where the user supplies some "hydration rules", for example a rule based on the coordination number and species of atoms. The most pressing issue is to be able to hydrate silica surfaces.

@henriasv henriasv added this to the Version 1.1 milestone May 25, 2020
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