Finding the difference in Helmholtz free energy using thermodynamic integration

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In summary, the conversation discusses the process of thermodynamic integration and the desire to compare results between a real gas and an ideal gas, specifically for a Lennard-Jones fluid. The individual is seeking examples of how the integration of the average derivative of coupled potential energy is performed for this system.
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VVS2000
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Finding out difference in helmholtz free energy using thermodynamic integration by using a ideal gas system as reference and lennard jones system as our system of interest
If there any solved papers or even python simulations to find this please share
I understood the process of thermodynamic integration but computationally I want to see how this integration of average of derivative of coupled potential energy is done
 
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You want to compare the result for a real gas with that for an ideal gas, right? Any particular scenario you want to look at?
 
  • #3
Chestermiller said:
You want to compare the result for a real gas with that for an ideal gas, right? Any particular scenario you want to look at?
Yeah for a lennard jones fluid, and basically I want to perform a computation of this integration process
But I am not able to understand how this integration is performed
 
  • #4
VVS2000 said:
Yeah for a lennard jones fluid, and basically I want to perform a computation of this integration process
But I am not able to understand how this integration is performed
Please provide a specific example of a physical system passing from an initial state to final state.
 

1. What is Helmholtz free energy?

Helmholtz free energy, also known as Helmholtz energy or A, is a thermodynamic potential that measures the useful work obtainable from a closed system at a constant temperature and volume.

2. How is Helmholtz free energy related to thermodynamic integration?

Thermodynamic integration is a technique used to calculate the difference in Helmholtz free energy between two states. It involves integrating the derivative of the free energy with respect to a parameter that connects the two states.

3. Why is finding the difference in Helmholtz free energy important?

The difference in Helmholtz free energy between two states is a measure of the stability of a system. It can also provide information about the feasibility of a chemical or physical process.

4. What is the process for finding the difference in Helmholtz free energy using thermodynamic integration?

The process involves setting up a path between the two states and calculating the free energy at each point along the path. The integral of the derivative of the free energy over this path gives the difference in free energy between the two states.

5. Are there any limitations to using thermodynamic integration to find the difference in Helmholtz free energy?

One limitation is that the path between the two states must be known or assumed. Additionally, the accuracy of the results can be affected by the number of points along the path and the accuracy of the free energy calculations at each point.

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