# Questions tagged [free-energy]

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### Free energy calculation as a function of temperature over phase transition

I've run a molecular dynamics simulation (NVT) of a simple Lennard-Jones system of a few particles and I'm trying to calculate the Helmholtz free energy $\Delta F$ as a function of temperature over ...
• 121
426 views

### Persistent errors in single equilibrium calculations (Thermo-Calc)

When running single point equilibrium calculations on an array of compositions I come across some compositions (for specific examples see below) that return the error ...
• 632
185 views

### Free energy as a function of temperature over phase transition in molecular dynamics simulation

I've constructed a low density standard MD simulation (in Python), using the Lennard-Jones potential with an Andersen thermostat, of 10 particles in a box V = 10 $\times$ 10 $\times$ 10 in the NVT ...
• 41
39 views

### How to compute molar Gibbs free energy (chemical potential) for single molecule using gaussian09?

I want to calculate the Gibbs free energy of single gas molecule (AsH3) using Gaussian 09, but I am confused between "Thermal correction to Gibbs Free Energy" and "Sum of electronic and ...
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36 views

### Proof that equilibrium phase fraction(s) is a continuous function of composition

It seems that the equilibrium phase fractions (i.e., relative amounts of phase A1, A2, ..., Aq for a system in which there are q total phases) as a function of composition (for a constant pressure and ...
• 632
66 views

### How to calculate Gibbs free energy of a reaction involving cations using GFN2-xTB (via ORCA)

I am trying to compare the Gibbs free energy of reactions such as: A + 4K(+) --> B(4+) A + 4Na(+) --> C(4+) A + 4Li(+) --> D(4+) A + 4Ca(2+) --> E(8+) A + 4Mg(2+) --> F(8+) In these ...
• 131
48 views

### Free energy calculation

I want to plot the relationship between free energy and temperature. I want to consider two plots, when phonons are considered and when phonons are not considered how the free energy changes with ...
70 views

### What is the best model to calculate the free energies using ASE thermochemistry?

I am trying to calculate the free energy of adsorption of a small molecule on a 2D material. After adsorption, I am using the thermochemistry module of the Atomic Simulation Environment to calculate ...
• 991
1 vote