I Finding the difference in Helmholtz free energy using thermodynamic integration

  • Thread starter Thread starter VVS2000
  • Start date Start date
  • Tags Tags
    Python
Click For Summary
The discussion centers on the computational aspects of thermodynamic integration, specifically for a Lennard-Jones fluid. Participants are seeking solved papers or Python simulations to better understand the integration of the average derivative of coupled potential energy. There is a focus on comparing results for real gases versus ideal gases, with a request for specific scenarios. The need for clarity on how to perform the integration process is emphasized. Overall, the conversation aims to enhance understanding of thermodynamic integration in computational chemistry.
VVS2000
Messages
150
Reaction score
17
TL;DR
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
 
Science news on Phys.org
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?
 
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
 
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.
 

Thread 'Why use Stefan's Law to measure temperature?'

Measuring the temperatures of bright (visible spectrum) cosmic objects would use spectral analysis. But temperatures of IR (warm / hot) radiators is done using Stefan's Law with radiometric cameras. There seems no reason why suitable filters couldn't be used to find the black body temperature using the ratio of two measured intensities after the fashion of colour TV cameras. Why? Could it be to do with the actual size of IR filters to mount on a two channel image sensor array? I'm sure there...
View full post »

Similar threads

I Minimization of thermodynamic equilibrium
  • · Replies 3 ·
Replies
3
Views
2K
I Why does Callen insist a process must be reversible here?
  • · Replies 8 ·
Replies
8
Views
2K
I Minimization of the Gibbs energy when number of molecules varies
  • · Replies 16 ·
Replies
16
Views
2K
I Helmholtz entropy of ideal gas mixture is additive?
  • · Replies 3 ·
Replies
3
Views
2K
I Concept of Thermal Equilibrium in the Context of Canonical Ensemble
  • · Replies 5 ·
Replies
5
Views
3K
Partial derivatives of thermodynamic state functions
  • · Replies 1 ·
Replies
1
Views
2K
I A paradox about energy balance and steady state
  • · Replies 2 ·
Replies
2
Views
2K
I Is Entropy the inexorable conversion of potential to kinetic energy?
  • · Replies 17 ·
Replies
17
Views
3K
I Change of Variables in Thermodynamics
  • · Replies 4 ·
Replies
4
Views
2K
Specific Heat and Helmholtz Free Energy?
  • · Replies 1 ·
Replies
1
Views
3K