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Questions tagged [thermodynamics]

Questions concerned with thermodynamics as related to systems in materials modeling.

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8 votes
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Contribution in action from collisions for a gas?

So if I write the action for a gas: $$ S = \int (T -U) dt \tag{1}$$ where $T$ is the kinetic energy and $U$ is potential energy. I suspect there is a constant term (which does not affect the equations ...
More Anonymous's user avatar
4 votes
0 answers
32 views

Doubt regarding Ehull (energy above convex hull) and formation energy

I am creating a ML model for predicting thermodynamic-stability of 2-d materials, for predicting stability formation energy and Ehull (Energy above convex hull) is used and this is how it is also ...
ROXY_01092002's user avatar
4 votes
0 answers
43 views

MD simulations of liquid isopropanol predicts wrong thermodynamics proprieties

I am using GROMACS to run molecular dynamics simulations of pure liquids, in the NpT ensemble at room temperature and p = 1 atm. My first test was with isopropanol (also known as 2-propanol). I used ...
AlfredV's user avatar
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3 votes
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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 ...
sgp45's user avatar
  • 632
3 votes
0 answers
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How do I plot ternary phase diagrams using Flory-Huggins solution theory?

I have three components, $A,B,C$, with 3 Flory-Huggins exchange parameters: $\chi _{AB}, \chi _{BC}, \chi _{AC}$. I want to create a ternary diagram to see how such a mixture behaves and how phase ...
bad_chemist's user avatar
2 votes
0 answers
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 ...
ansonthms's user avatar
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