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RASPA => Input files and parameters => Topic started by: Nourissa on April 22, 2022, 10:47:54 AM

Title: two different temperatures
Post by: Nourissa on April 22, 2022, 10:47:54 AM
can we create two temperatures one for the adsorbent and another different temperature for the adsorbate?
Title: Re: two different temperatures
Post by: SierraEcho on April 22, 2022, 02:11:22 PM
If you are using MC, the temperature is used to calculate the acceptance ratio. For example, the concept of temperature/velocity can not be extracted from MC as the trajectories don't follow physical laws (actually, there is no physical meaningful trajectory at all).

If your fluid-wall interaction is not temperature dependent an the adsorbent itself is rigid, changing the temperature of the adsorbent shouldn't even make a different for the result of your adsorbate.

Open for a fruitful discussion about that :)



Title: Re: two different temperatures
Post by: David Dubbeldam on May 27, 2022, 01:51:45 PM
In equilibrium, adsorbates and adsorbents in a single system have the same temperature.
In state-state, systems with temperature gradients are used for example to compute thermal conductivity.