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Figure 7-5: Evaluation of the configurational energy at Pressure P=2MPa during progressive configurations left) Monte Carlo simulation right) molecular dynamics simulation. The same system equilibrates at different value of configurational energy. (A small part of MD simulation is shown in figure for a better representation) 103 MC steps (x105) time(ps) 00 0 200 400 600 8000 20 40 60 80 100 -0.2 -0.2 -0.4 -0.4 -0.6 -0.6 -0.8 -0.8 -1 -1 -1.2 -1.2 -1.4 -1.4 -1.6 -1.6 -0.4 -0.6 -0.8 -1 -1.2 -1.4 -1.6 -1.8 -2 0 100 200 300 400 0 100 200 400 -0.4 500 600 -0.6 -0.8 -1 -1.2 -1.4 -1.6 -1.8 -2 MC steps (x105) time(ps) 300 Figure 7-6: Evaluation of the configurational energy at Pressure P=5.5MPa during progressive configurations left) Monte Carlo simulation right) molecular dynamics simulation. The same system equilibrates at same value of configurational energy, but molecular dynamics simulation is sampling systems in a greater range. We did exactly the same for higher pressures and we present the results for pressure P=5.5 MPa in Figure 7-6. At this pressure, the Monte Carlo configurational U(KJ/mol) U(KJ/mol)PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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