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• W2039449743 abstract "We investigate the phase behaviour of a hexadecane–CO2 mixture with a coarse-grained off-lattice model. CO2 is described by a single Lennard–Jones sphere and hexadecane by a chain of five LJ monomers with additional FENE interactions. Interaction parameters are derived from the critical points of pure hexadecane and CO2 using a modified Lorentz–Berthelot mixing rule for the mixture. Simulations are based on grand-canonical histogram-reweighting Monte Carlo. A method to calculate interfacial tensions is described in detail. The analysis of the model includes simulated phase diagrams and interfacial tensions for pure hexadecane and CO2 as well as a general phase diagram with complete critical lines for their mixture. We find evidence that a small change of interaction parameters between different species leads to qualitatively different phase behavior." @default.
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• W2039449743 date "2002-08-01" @default.
• W2039449743 modified "2023-10-14" @default.
• W2039449743 title "Phase diagrams of hexadecane–CO2 mixtures from histogram-reweighting Monte Carlo" @default.
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• W2039449743 doi "https://doi.org/10.1016/s0010-4655(02)00309-0" @default.
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