Abstract
Investigation into the volumetric and energetic properties of two atomistic models mimicking carbon dioxide geometry and quadrupole moment covered the liquid–vapor coexistence curve. Thermodynamic integration over a polynomial path was used to calculate free energy. Computational results showed that the model using GROMOS Lennard–Jones parameters was unsuitable for bulk or interface CO 2 simulations. On the other hand, the model with potential fitted to reproduce only the correct density–pressure relationship in the supercritical region proved to yield the correct enthalpy of vaporization and free energy of liquid CO 2 in the low temperature region. NPT molecular dynamics was used to estimate the water–CO 2 interfacial tension and solubilities at 276 K for a liquid–liquid system at 100 and 300 atm.
Published Version
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