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8.1 INTRODUCTION Molecular potentials are an integral part of molecular simulations. It is the definition of how a molecule interacts with itself and other molecules. Various levels of complexity are available. Simple models will execute quickly but they can’t describe the physical extremes. Models that are more complex will theoretically give a more accurate description of the actual molecular system, but generally take a long time to run. Molecular model EPM2 has chosen for our simulation purposes, since it captures its internal energy and runs in a reasonable amount of time. In the previous chapter, we examined the validity of the model by investigating the reproduction of the potential energy of the model close to the critical isotherm and we verified its appropriateness. In this chapter, we extend its validity by examining its performance on predicting thermodynamic properties near the critical point. 8.2 VOLUMETRIC PROPERTIES Over the last century, a number of efforts have been devoted to the measurements of volumetric properties of carbon dioxide. In 1996, Span and Wagner (Span and Wagner, 1996) systematically reviewed the available experimental densities over wide range of temperatures and pressure from the triple point to 1100K and 800 MPa and they introduced a very accurate equation of state. The National Institute of Standards and Technology (NIST) approves the equation of state for CO2 was developed by Span and Wagner as the current standard. As mentioned, we have carried out a series of NVT-MD simulations of scCO2 in a range of from 60.49 kg/m3 to 769.3 kg/m3 at temperature 308.15 K. Figure 8-1 shows the simulated pressures as a function of densities in comparison with values 111PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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