Dr-Luemmler

Dr-Luemmler t1_jdaglj7 wrote

I dont want to be rude, but you just need different states the particle could be, which you get with the quatification of impulse for each direction and the electronic states. Having multiple undistinguishable particle, and measuring their states is just one way to calculate the partition function. Another one is to track the trajectory of a single particle. In other words, we just need different states with different probabilities. I see no reason why that would not hold for a single atom. Temperature itself is also not a relative measurement as you can also see temperature dependent radiation from only a single atom.

The temperature in thermodynamics is defined as $T = dE/dS$. As $S \approx log(\Omega)$, the amount of "accessible" states need to increase with increasing temperature to hold the first formula. As a single atom has three dofs, we fullfill it.

Sorry, I really see no reason you could be right. I have also studied a bit advanced statistical thermodynamics and wrote my BA in that field. But I can be wrong, I cant say I was excellent in that field and some years have past since then. Maybe you can give me some hints for proper literature.

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Dr-Luemmler t1_jd7c3ex wrote

>So temperature is not a universal concept then? It is context dependent, and has many definitions?

Yes it has, but the definitions are all different sides of the same coin. Or in other words, they add in complexity, but are more or less the same. They are not contradicting.

Temperature IS the average kinetic energy of a systems particles. Thats not just the classical definition that is also the result if you combine quantum theory and statistical thermodynamics. This kinetic energy just is not only translational but also rotation and vibration. A single atom though, does not have the degrees of freedom to rotate or vibrate. Besides its spin, but that is not important here.

There is another dof, and thats the electronic one. Yes, here energy can also be stored. Also probably neglectable here, but OP was very unprecise with his thought experiment here...

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Dr-Luemmler t1_jd75stk wrote

Defining temperature by kinetic energy, you could calculate it for a single marble. If you want to use the advanced definition of temperature via entropy, sure lets do it:

$T = dE/dS $

So temperature is the change of internal energy when changing the entropy. In statistical thermodynamics, one can now define entropy by the number of availible states $\Omega$ with its degrees of freedom.

The degrees of freedom a single atom has are $3N-3$ = 0. That basically means, this atom only has the translation dofs and the electronic ones. Lets neglect the electronic ones (even though they might be important, as with then we might be able to measure the temperature) then the temperature of a single atom is solely defined by its kinetic energy.

Can we access it in labratory without using the interaction with other atoms? No! But in simulations we can. Or what kinds of problems do we have?

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Dr-Luemmler t1_jd5fsbi wrote

Maybe I dont get what you are saying about temperature, but what you are saying doesnt make sense to me. If a single atom wouldnt have a temperature, because it cant have a velocity alone, what happens if we drop a second atom in the void? Does now (kinetic) energy spawn from nothing? Besides that, temperature itself isnt relative as we have a true zero. Even if it is just theoretical.

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Dr-Luemmler t1_jd5f45s wrote

Ehm, what? I know what you are saying, but just because you need some kind of interaction to measure ANYTHING. Or in other words with that logic you couldnt even measure the impuls of a flying particle because to measure it, the particle would need to interact with another particle somehow. In a simulation you for example could measure the energy level of a single particle and then determine its state. So here for md. For dft simulations you could also use the electron probability densities to determine the distance to other particles.

This kind of access to the physics are not availible for a single atom ofc

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