correlation function for an inhomogenous hard sphere reference fluid, and Faa (rɪ, r2)
is the association Mayer-/ function given as
Fαα'(rι,r2) = [exp(∕3ε0 - /M>nd(rι, r2)) - 1],
(3.26)
where ε0 is the association strength and u^d ɪɛ t^ιe bonding potential. In the limit
of complete association, ʌ^(rɪ) → 0 and ε → ∞, leading to following simplifications,
a Kexp(0εo) f dr2Xg'(r2)psae,9(r2)yaa'(r1,r2)exp(-β^d(r1,r2))' '
Two approximations were made to obtain simple analytical expressions for X%,
• Each site reaches its vanishing limit at the same rate, i.e. X∩ (r2) ≈ ^(∏)∙
Thereby,
A'exp(∕3ε0)∕dr2p^(r2)yαα'(r1,r2)cxp(-∕3z√6χ'd(r1,r2))' ^ɜ'2^
• The inhomogeneous cavity correlation function, yaa (rɪ, r2) is approximated by
its bulk value (at contact) at a weighted density.
Using these approximations the final expression for ^εx=assoc js given as
/Mβx~∏ = / ⅛ι^p^(r1)^f-∣ln^'>,fc(σ^',[p^(rι)])
∙' q=1 a `
76
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