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Force field comparison and thermodynamic property calculations for the phase behavior of H2S+CO2 using Monte Carlo simulations

Fluid Phase Equilibria(2023)

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摘要
•A SAFT-γ Mie force field was evaluated in the LVE of pure H2S and H2S+CO2 mixture.•Five new combinations of models and force fields were used to evaluate LVE of H2S+CO2 mixtures.•Single site models with SAFT-γ Mie force field showed similar results compared to complex models.•A combination of models not yet reported in literature presented the best performance.
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关键词
Molecular simulation,Vapor-liquid equilibria,Monte Carlo,Hydrogen sulfide,Carbon Dioxide
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