Public Library of Science
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Second virial coefficient (SVC) of the Lennard-Jones potential.

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posted on 2023-05-25, 17:45 authored by Gaurav Bajpai, Samuel Safran

The LJ potential describes both the attraction and repulsion between non-bonded beads. SVC is used to determine the value of ϵ for which repulsive and attractive bead-bead interactions are equal (theta solvent condition). The integral for B(T) cannot be calculated analytically, but an accurate approximation can be derived from the expansion [88]. In the figure, the function B(T) is plotted as a function of ϵ/ kBT for k = 1 to 10. For larger values of k, the graph saturates, and at B = 0, we get ϵθ = 0.2925 kBT.