Critical temperature-thermodynamics-simulation

  • Thread starter Polychoron
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In summary: It would be best to consult with other experts in the field for a more thorough and accurate solution to your problem.
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Polychoron
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Hey fellows :)
How do you do these lovely days?
I'm at the end of twelfth grade righy now and I have to finish a work I am working on since about 2 years. It will count as an extra subject on my final diploma then it's really important!
I need your help guys, I'll be gratefull to get some...
(My question is actually pure thermodynamics therefore I post it here. Hope that's the place.)

So, here is the thing:
I won't make you all tired by telling you about my work, I'll just jump into the problematic part - During the work I wrote down the free energy of binary system (such as water-oil system) as a function of one of the components concentration. By simple differentiation I got a function of the transition temperature (between one mixed phase or two separated phases) for every given concentration. My teacher confirmed it.
Simultaneously, I used Metropolis algorithm to create a simulation of the system for various temperatures, interaction values and concentration (which also passed my teacher's test).
I wanted to compare between the analytical results and the umerical results.
For such purpose I had to provide a way to determine when the system in the simulation is mixed or not... Something better than just "how it's looks".
It was decided (by me of course cuse I'm so cool :P ) to count how many neighbors any particle has from the same tipe as itself. Let's use the sign η for this parameter.
As we get closer to 4, we are getting closer to phases separation.
That is what I say: The mean field theory tells us that at the best mixed state we axpect too see η=4(c1^2+c2^2) -where c1,c2 are the concentrations- and at the opposite state we are axpecting to η=4, which in fact is almost the same as the results from the simulation (up to +/- 0.1).
My question to you is what value of μ should we get around the transition temperature? with naive thingking as mine I thought to see the average of 4 & 4(c1^2+c2^2) but the reality is quite different:
When I insert 0.5 as the concentrations, -300 for same tipe body interaction, 300 for different tipe body interaction and temperature of 1200 Kelvin, I get μ=2.55. One thing I forgot to mention is that the code had been written when Boltzmann constant is affixed to be 1. That's why the transition temperature should be simply J_T (1200 in our case).
Unfortunately, μ=2.55 is a bad result. From the average idea we want η to be 3 in this system, a value that comes out when I set the temperature to be 780 Kelvin - clearly not 1200.
Now, under the assumption that my temperatures's function and my simulation's code are both fine, what's the problem? The problem has to be, I think, with this stupid average idea.
I'm here cuse I need you, enthusiastic Young physicists (advice for life: don't waste your all life with The Big Bang Theory as I did), to come up with a clever solution and an explanation for that mismatch.

Thanks you very very much!
 
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  • #2
:)It sounds like your teacher gave you a correct answer about the value of η at the mixed state, but the transition temperature is not necessarily the same as the temperature in the simulation. Transition temperatures can depend on other factors such as pressure, so you may need to adjust both the temperature and the pressure to get the expected result. Additionally, you may need to consider other properties of the system such as enthalpy and entropy to get an accurate representation of the transition temperature.
 

What is critical temperature in thermodynamics?

Critical temperature is the temperature at which a substance undergoes a phase transition from a gas to a liquid. It is the highest temperature at which a substance can exist as a liquid under a given pressure.

How is critical temperature calculated?

The critical temperature of a substance can be calculated using the van der Waals equation, which takes into account the intermolecular forces between particles. It can also be determined experimentally by measuring the temperature and pressure at which a substance undergoes a phase transition.

What is the significance of critical temperature?

The critical temperature is an important parameter in thermodynamics as it represents the upper limit of a substance's liquid phase. It is also used to classify substances into different states of matter, such as gases, liquids, and solids.

What is thermodynamic simulation?

Thermodynamic simulation is a computational method used to simulate the behavior of a system under different thermodynamic conditions. It involves using mathematical models and algorithms to predict the properties and behavior of a substance or system based on thermodynamic principles.

What are some applications of critical temperature-thermodynamics-simulation?

Critical temperature-thermodynamics-simulation is used in various fields, such as chemical engineering, materials science, and environmental science. It can be used to design and optimize processes, predict the properties of new materials, and study the behavior of substances under extreme conditions.

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