Questions tagged [temperature]

For questions about the concept of temperature in molecular or materials modeling, or about applications in which temperature plays an important role.

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12 votes
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Converting adsorption binding energy to absolute temperature

The binding interaction energy during the adsorption of system B on system A can give an idea if the interaction is favorable (negative value) or unfavorable (positive value). Also, the absolute value ...
Camps's user avatar
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9 votes
1 answer

Is there an upper limit of temperature after which the quasi-harmonic approximation (QHA) fails?

I can't seem to articulate what made me ask this question but it sprang up when I asked: What does it mean to say a material is 'anharmonic'?. I've heard before that the electronic entropy ...
Hitanshu Sachania's user avatar