Inter chain pair distribution function

The inter-chain pair distribution function g(r) from the bulk simulation for the n-tetracosane system at 450 K and 0.1 MPa is shown as the solid curve in Fig. 11a. Unlike the pair density function, the distribution function has an asymptotic value of unity. Even for this short-chain system, we can see the beginnings of the so-called correlation hole effect. At small distances, c[Pg.264]

Fig. 11a, b. Inter-chain pair distribution function g(r). Sotid curve is the result of bulk NPT Monte Carlo simulation. DasM curve is the PRISM prediction using as input the exact intra-diain pair density prediction using as input the approximate co(r) obtained from fast sampling of continuous unperturbed chains a 32-chain 24-tnsr (n-tetracosane) system at 450 K and 0.1 MPa b 10-chain 78-mer (polyethylene) system at 450 K and ai MPa... 

By combining the intra-chain pair density and the inter-chain pair distribution functions we can form the total pair distribution function g (r) ... 

We now turn to the total nonbonded pair distribution functions gi (r, p,T) appearing in the attractive pressure term Eq. (21). Beyond a distance tc that is sufficiently larger than cr, g in the bulk melt is indistinguishable from unity (Fig. 12). In practice, r<, = 10 A is a satisfactory choice. For any distance r, gNB can be r olved into inter-chain and intra-chain terms (cf. compare Eq. (6))... 

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