Undergrad Finding the difference in Helmholtz free energy using thermodynamic integration

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SUMMARY

This discussion focuses on the computational methods for calculating the difference in Helmholtz free energy using thermodynamic integration, specifically for Lennard-Jones fluids. Participants seek Python simulations and solved papers that demonstrate the integration of the average of the derivative of coupled potential energy. The goal is to compare results for real gases against ideal gases, with an emphasis on understanding the integration process in a defined physical system.

PREREQUISITES
  • Understanding of thermodynamic integration principles
  • Familiarity with Lennard-Jones potential models
  • Proficiency in Python programming for simulations
  • Knowledge of real gas versus ideal gas behavior
NEXT STEPS
  • Research Python libraries for thermodynamic integration, such as NumPy and SciPy
  • Explore case studies on Lennard-Jones fluid simulations
  • Learn about the mathematical formulation of Helmholtz free energy
  • Investigate methods for comparing real gas and ideal gas properties
USEFUL FOR

Researchers, computational chemists, and physicists interested in thermodynamic properties and simulations of fluids, particularly those working with Lennard-Jones models and free energy calculations.

VVS2000
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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
 
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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?
 
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.
 

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