I Finding the difference in Helmholtz free energy using thermodynamic integration

  • I
  • Thread starter Thread starter VVS2000
  • Start date Start date
  • Tags Tags
    Python
AI Thread 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 Summary
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 'Condensate rate of water for an air conditioning cooling coil'

I need to calculate the amount of water condensed from a DX cooling coil per hour given the size of the expansion coil (the total condensing surface area), the incoming air temperature, the amount of air flow from the fan, the BTU capacity of the compressor and the incoming air humidity. There are lots of condenser calculators around but they all need the air flow and incoming and outgoing humidity and then give a total volume of condensed water but I need more than that. The size of the...
View full post »
Thread 'Why work is PdV and not (P+dP)dV in an isothermal process?'

Thread 'Why work is PdV and not (P+dP)dV in an isothermal process?'

Let's say we have a cylinder of volume V1 with a frictionless movable piston and some gas trapped inside with pressure P1 and temperature T1. On top of the piston lay some small pebbles that add weight and essentially create the pressure P1. Also the system is inside a reservoir of water that keeps its temperature constant at T1. The system is in equilibrium at V1, P1, T1. Now let's say i put another very small pebble on top of the piston (0,00001kg) and after some seconds the system...
View full post »

Thread 'Entropy and configurations of microstates'

I was watching a Khan Academy video on entropy called: Reconciling thermodynamic and state definitions of entropy. So in the video it says: Let's say I have a container. And in that container, I have gas particles and they're bouncing around like gas particles tend to do, creating some pressure on the container of a certain volume. And let's say I have n particles. Now, each of these particles could be in x different states. Now, if each of them can be in x different states, how many total...
View full post »

Similar threads

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

Hot Threads

Recent Insights

Back
Top