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As it has been reported firstly by Tucker and co-workers (Tucker, 1999; Tucker and Maddox, 1998) in their two dimensional SCF simulations, local density inhomogeneities become more pronounced at lower densities to the critical density. According to the experimental studies (Song et al., 2000), it is believed that they are maximised at densities around (2/3)c. The local coordination number calculated from the area underneath the first solvation shell as it is shown in the Figure 8-4 though the equation (8.2). The enhancement is quite strong at densities close to the critical one and lower ones. We cannot verify that it takes place at density around (2/3) c exactly. However, our results agree with their observations. The enhancement is becoming less pronounced at the second solvation shell, but still we can observe that there is a difference between the bulk and the local density at Figure 8-7. 118 0.00 100.00 200.00 300.00 400.00 500.00 600.00 700.00 800.00 45 45 40 40 35 35 30 30 25 25 20 20 15 15 10 10 55 00 0.00 100.00 200.00 300.00 400.00 500.00 600.00 700.00 800.00 d e n si t y ( K g / m 3 ) maximum augmentation critical density Figure 8-7: Coordination number at the second solvation shell. The layout and the line styles are the same as previous figure. We believe this ‘density augmentation’ is a universal behaviour in supercritical fluids, indicating that there is a sponge like structure in supercritical NPDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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