Math 2.0

Statistical mechanics, structure of matter Example

Ornstein–Zernike equation

Example

Consider a homogeneous and isotropic classical fluid in ℝ3\R^3 with number density ρ>0\rho > 0. Let g(r)g(r) be its radial distribution function and h(r)=g(r)−1h(r) = g(r) - 1 the total correlation function, where rr is the distance between two particles. The Ornstein–Zernike equation defines the direct correlation function cc by h(∣x−y∣)=c(∣x−y∣)+ρ∫ℝ3c(∣x−z∣) h(∣z−y∣) dz,x,y∈ℝ3.h(\abs{x - y}) = c(\abs{x - y}) + \rho \int_{\R^3} c(\abs{x - z}) \, h(\abs{z - y}) \, dz, \quad x, y \in \R^3. For known hh it is a convolution integral equation of the second kind for cc on ℝ3\R^3, and for known cc one for hh.

Check by the Fourier transform: the integral is the convolution c∗hc * h, so the equation becomes h^(q)=c^(q)+ρ c^(q)h^(q)\hat h(q) = \hat c(q) + \rho \, \hat c(q) \hat h(q). Hence h^=c^1−ρc^\hat h = \frac{\hat c}{1 - \rho \hat c} and c^=h^1+ρh^\hat c = \frac{\hat h}{1 + \rho \hat h}, wherever the denominators do not vanish.

Remarks

The equation splits the correlation between two particles into a direct part cc and an indirect part carried through a chain of other particles. By itself it has two unknown functions, so it needs a second relation, a closure, such as the Percus–Yevick approximation or the hypernetted-chain equation.

Further reading

  1. Web https://en.wikipedia.org/wiki/Ornstein%E2%80%93Zernike_equation
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MSC82D15, 82B21, 45E10
Instance ofConvolution integral equation
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