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I have used VASP before to calculate the adsorption energy of small molecules on solid surfaces, which are modelled using a slab model. In vasp I used pbe functional, paw pseudopotential, and the cut …
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A 6-notebook tutorial on making a single core-shell polymer adsorption NRSS morphology is available to enhance the tutorial section. These need to be reviewed, improved, and then integrated with the N…
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Hello, I am building a process to produce biodiesel from hydrocracking heavy oil (obtained by hydrothermal liquefaction treatment of kitchen waste), which requires ```pressure swing adsorption (PSA)…
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Hi. I know that all OC20 models predicts the adsorption energies of a catalyst. I now have some raw DFT energies and forces, and I want to finetune the EquifomerV2 model. Should I use the raw DFT ener…
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Hi!
Which units should I use to work with equilibrium data from liquid systems?
Using loadings in mmol/m3 and the bulk fluid phase concentration in mmol/m3 is enough to hold IAST for liquid syst…
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![image](https://user-images.githubusercontent.com/35943545/43653132-29c5adfe-9715-11e8-84f9-59cf7b73de1e.png)
Find out what is happening with the vertical lines in the adsorption model
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Hi,
We're working on a langmuir isotherm for our adsorption model for fluoride. We just wanted to ask you about the general mechanism for how PACl binds to/adsorbs other molecules and if you could te…
tm545 updated
6 years ago
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For modelling gas adsorption, heat of adsorption has to be considered.
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Can you support auxiliary line adsorption and other functions
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I am using a in-house built micro kinetics code for my Catalytic reaction mechanism.
I am using pMutt to calculate the rate constants for various surface elementary reactions with the help of a code …