Molecular dynamics simulations of the properties of CO2-H2O mixtures at high pressures and temperatures

J. Brodholt, B. Wood

    Research output: Contribution to journalArticle

    31 Citations (Scopus)

    Abstract

    Molecular dynamics simulations of CO2-H2O mixtures have been made at XCO2 of 0.25, 0.5, and 0.75 using the TIP4P and MSM3 intermolecular potentials. At approximately 400°C and at pressures between 2 and 5 kbar the predicted excess volumes of about 1-2 cm3/mol agree very well with the available experimental data. Although excess volumes rapidly decrease with pressure, at both 400 and 1200°C the simulations predict that significant excess volumes of about 0.5 cm3/mol persist to pressures of over 20 kbar. In addition, the MD simulations predict only a small decrease in excess volumes as temperature is increased from 400 to 1200°C. -Authors

    Original languageEnglish
    Pages (from-to)558-564
    Number of pages7
    JournalAmerican Mineralogist
    Volume78
    Issue number5-6
    Publication statusPublished - 1993

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