When calculating PSDs via NLDFT it is vital to use a kernel that fits the material under analysis. I'm interested in the idea of being able to generate material-specific NLDFT kernels to derive pore size distributions (and other related quantities) from adsorption isotherms. As it stands, doing this sort of analysis requires the use of proprietary software, with "black box" kernels for idealised materials, however many materials are not ideal.
For example, activated carbons and chars are often contaminated with other inorganic material. The concentration and distribution of these inorganics can vary from sample to sample and will certainly have an affect on the interaction of the adsorptive with the surface - possibly quite significantly. It would be brilliant to have a piece of software that could add inorganics at different concentrations to a carbon slit pore kernel, and then generate a new, bespoke kernel for the calculation.
Also it goes without saying that the work of Jagiello et al on NLDFT kernels for carbon heterogeneous surfaces has gone a long way in the right direction.
I am not much of a coder (learning!) so would have a long way to go. Any input on this idea from a coding or theoretical side would be appreciated.
- Badges
- Science topic
- Similar topics
- Engineering
- Modeling