PoreMS 0.2
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        • PoreSlit

    PoreSlit¶

    class porems.system.PoreSlit(size, height)¶

    This class carves a slit-pore out of a \(\beta\)-cristobalite block.

    Parameters:
    size : list

    Size of the silicon-oxygen-grid

    height : float

    Pore height

    Examples

    Following example generates a slit-pore with a height of 4nm functionalized with TMS

    import porems as pms
    
    pore = pms.PoreSlit([6, 6, 6], 4)
    
    pore.attach(pms.gen.tms(), 0, [0, 1], 100, "in")
    
    pore.finalize()
    
    pore.store("output/")
    

    Attachement

    _normal_in(self, pos) Normal function for the interior surface
    attach(self, mol, mount, axis, amount[, …]) Attach molecule on the surface.

    Analysis

    allocation(self) Calculate molecule allocation on the surface.
    box(self) Return the box size of the pore block.
    centroid(self) Return pore centroid.
    height(self) Calculate true slit pore size after drilling and preperation.
    reservoir(self) Return the reservoir length.
    roughness(self) Calculate surface roughness.
    surface(self) Calculate pore surface.
    table(self[, decimals]) Create properties as pandas table for easy viewing.
    volume(self) Calculate pore volume.

    Finalization

    finalize(self) Finalize pore system.
    store(self[, link, sort_list]) Store pore system and all necessary files for simulation at given link.

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    © Copyright 2021, Hamzeh Kraus.
    Created using Sphinx 1.6.6.