Calculation Operations

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Calculation Operations

Calculation operations allow you to simulate the behaviour of pore-fluids - i.e. liquids, gases, dissolved ions or colloidal suspensions within the pores, and to estimate the flow of heat through both the liquid and solid phase of your material.

They are accessed by the appropriate dropdown menus as shown:


calculation operations dropdown menu


The flow of gases and liquids under pressure is governed by the permeability of the porous material, and the flow of heat by its thermal conductivity.

The movement of ions and diffusion of liquids is governed by the void network's tortuosity.

Colloidal suspensions of particles within the void size range are subject to filtration effects.

Wetting liquids wet the network because of capillarity and non-wetting liquids under pressure by percolation.  

Miscible liquids, initially separated, migrate by diffusion.  

Finally, the pore space, or solid phase, can conduct heat, according to the thermal conductivity of the network and the surrounding solid phase.


Note that if an operations involves the partial or complete filling of the structure with a pore fluid, then you will probably wish to generate an empty unit cell before another operation.  If so, an empty unit cell can be generated by building it once again.