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Figure 7-3: Comparison of Configurational calculated through MC and MD with Experimental values at T = 308.15 K for CO2 ...........................................................................................100 Figure 7-4: Comparison of Configurational calculated through EOS with Experimental values at T = 308.15 K for CO2 ..............................................................................................................100 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 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. ..............................................................103 Figure 7-7: Phase diagram for carbon dioxide the blues marks indicate the points we performed molecular simulations at low densities ................................................................................104 Figure 7-8: Schematic representation of the configurational energy during the Monte Carlo progress at two different temperatures. The figure inside represents the probability functions of each value of the configurational energy.........................................................................105 Figure 7-9: A schematic view of the configurational energy distribution function, U the standard deviation of the potential energy U b.) The energy distribution functions are merely overlapping. The mean average of the potential energy increase with temperature ............106 Figure 7-10: Representation of the configurations of the molecules along the critical isotherm. The blue colour indicates a high density region (liquid like) and the red colour a low density region (gas like) ...................................................................................................................107 Figure 7-11: A snapshot at pressure P=2MPa and temperature T=1.02Tc. A high density region is formed in the middle of simulation box...............................................................................108 Figure 8-1: The PT phase diagram of pure CO2 with comparison with the predicted one from our molecular dynamics studies by using the EPM2 model at temperature 308.15 K and pressure range 2-10 MPa (Peos : values from NIST database using Span and Wagner equation of state, Psim : simulated values, Pexp : experimental studies Zhang et al., 2002c)................112 Figure 8-2: Distribution of pressures at two different simulated points........................................113 Figure 8-3: Typical form of g(r) for a liquid, we observe short–range order out to at long distances, and the structure from first and second solvation shell. This figure is present for better comprehension of g(r) functions of carbon dioxide...................................................115 Figure 8-4: CO2 radial distribution functions for bulk densities of 60.49 kg/m3 (pink line), 419.09 kg/m3 (brown line) and 712.81 kg/m3 (dark green line) at a temperature of 308.12K. The dashed area indicates the area of the first solvation shell. ...................................................115 Figure 8-5: Snapshots of supercritical CO2 at densities (in increasing order from left to right. (a) 60.49 kg/m3 (b) 419.09 kg/m3 and (c) 712.81 kg/m3 each at T = 308.15 K.........................116 Figure 8-6: Calculated coordination numbers (solid points) as a function of density. The dashed line is the result expected for a homogeneous mass distribution in the system. The maximum augmentation symbol indicates where the maximum augmentation is expected.................117 Figure 8-7: Coordination number at the second solvation shell. The layout and the line styles are the same as previous figure..................................................................................................118 Figure 8-8: Isothermal compressibility of CO2 T as a function of pressure at temperature T=308.15K. The pressure on axis represents the real pressure of the molecular system.....120 Figure 8-9: Experimental Isothermal compressibility of CO2 and some mixtures as a function of pressure at temperature T=308.15 K. Data (Zhang et al., 2002a). The maximum value of isothermal compressibility is observed at 8 MPa.................................................................121 Figure 8-10: MC Simulation results for Isothermal compressibility of pure CO2 at T = 308.15 K. The pressure on axis represents the real pressure of the molecular system. ........................123 Figure 8-11: Diffusion coefficient versus pressure at 308.2 K for pure carbon dioxide. a) Experimental data (O’Hern and Martin) b) simulation data from our work (sim) c) simulation data (Higashi et al) .............................................................................................126 Figure 8-12 . Ideal heat capacity ().Experimental Values from NIST database () Theoretical Values ..................................................................................................................................128 viPDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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