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I run an MD simulation of ionic liquid with CO2 using Gromacs. I want to determine the amount of CO2 absorbed by the liquid. It was reported that integrating the first peak of the Radial Distribution Function (RDF) of the gas around the cation and anion will give us a coordination number, which will, in turn, tell us the amount of the gas absorbed.

My problem is with the integration of the RDF peak and evaluating the coordination number.

Does the radial integration of the RDF under the first peak give us the coordination number (CN), or do we need to use this relation below? $$ CN = 4 \pi \rho \int r^2 g(r)dr $$ Here, $\rho$ is the average density.

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  • $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Commented Nov 21, 2023 at 5:57
  • $\begingroup$ Please use mathjax for formulas, and a symbol for $\pi$, instead of its approximate value. Moreover, read the tag definition before choosing it. Even if you plan to perform your numerical calculations by using a numerical Molecular Dynamics algorithm, your question has nothing to do with Mechanics. $\endgroup$ Commented Nov 21, 2023 at 6:39
  • $\begingroup$ @Community The question is very clear for everybody knowing about radial distribution functions. Physics is quite a large subject. Nobody can know everything, but this fact should be a reason to avoid saying something is unclear if the subject matter is unknown. $\endgroup$ Commented Nov 21, 2023 at 7:10

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The average coordination number in a fluid is defined as the average number of first neighbors around a given molecule. Therefore, we must integrate the average density around a molecule over a spherical shell corresponding to a reasonable geometric definition of first neighbors in a disordered system.

For a one-component fluid, the radial distribution function (RDF) $g(r)$ is related to the average radial density $n(r)$ around a particle at the origin by the formula $$ n(r) = \rho g(r) , $$ where $\rho$ is the average number of particles in the fluid. Therefore, the average number of particles is a spherical shell between radii $r_1$ and $r_2$ is given by $$ CN = 4 \pi \int_{r_1}^{r_2} r^2 n(r) dr. $$ A reasonable choice for the integration limits is $r_1=0$ and $r_2$ at the first minimum of $r^2 n(r)$, although other alternatives may be used.

Notice that the previous equations refer to a one-0componet fluid. In the case of an ionic solution, they require the generalization to a multi-component system. This involves the introduction of the partial RDFs ($g_{ij}(r)$) distinguishing the species $i$ and $j$ of the two molecules of the pair and the average number densities of each species $\rho_i$. Therefore, the formula for the average coordination number of particles of species $j$ around a particle of species $i$ becomes

$$ CN_{ij} = 4 \pi \rho_j \int_{r_1}^{r_2} r^2 g_{ij}(r) dr. $$ with $r_1$ and $r_2$ depending on the pair $ij$.

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