# Questions tagged [statistical-thermodynamics]

Questions relating to the discipline of statistical thermodynamics.

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### gyration radius of short freely jointed chain with excluded volume

The freely jointed chain model without excluded volume has the following gyration radius, $$\langle R_g^2 \rangle=\frac{1}{6}\frac{N+2}{N+1}Na^2$$ where $N$ is the number of bonds and $a$ their ...
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### How to apply solvent-correction to Gaussian derived Gibbs energies?

I study reaction A + B → C + D in a water using DFT. I think I should apply some kind of correction over RRHO because it is not true in a solvent. I found the given work (https://doi.org/10.1021/...
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### How to get statistical temperature from WHAM?

I ran a series of replica exchange molecular dynmaics for the different temperatures. I used WHAM to sample metastable states. From the results of WHAM, we can get probabilties ($p$) from the energy ...
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### Why does the 𝛿 (delta) term exist in the density-density correlation for simple liquids?

Cross-posted from the PhysicsSE. I am reading Theory of Simple Liquids by Hansen and McDonald, and they in chapter 3, they describe the density-density correlation for a simple liquid in the grand ...
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### How to assign a "Boltzmann weight"?

I would like to assign a "Boltzmann weight" i.e. $\exp(-E/kT)$ to interactions between particles based on the relative energies. But wouldn't the largest particle-particle energies have the ...
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### Statistical properties of semi-flexible polymers

I am reading Statistical Physics of Particles by Kardar. I am struggling with problem 12d, in chapter 2, about semi-flexible polymers in two dimensions. The problem is as follows: Configurations of a ...
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### How to estimate chemical potential at a temperature?

Fermi level is electron chemical potential at 0K and we can obtain it from DFT calculation. However, the chemical potential is dependent on temperature. But I only find the equation for gas or simple ...
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### Is it incorrect to use a NVT ensemble for Non-equilibrium MD simulation?

I am getting some conflicting results on this topic while searching for literature online, so I am asking this question here with respect to a simplified experimental setup. If we are trying to ...
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### How do you calculate a radial distribution function on a lattice?

For the radial distribution function $$g(r)=\frac{N(r)}{4\pi r^{2}dr \rho}$$ how do you do the calculation of the volume of the spherical shell in the denominator, $4\pi r^{2} dr$, when the simulation ...
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### End-to-end correlation of polymers not decorrelating

I am running Monte Carlo simulations of polymers with nearest neighbor interactions only. For benchmarking purposes, I decided to run some excluded volume simulations (no overlaps) allowed on a 3D ...
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