التفاصيل البيبلوغرافية
| العنوان: |
Binary phase behavior of select organosulfur compounds in supercritical carbon dioxide: A Monte Carlo molecular simulation study. |
| المؤلفون: |
DeMartinis, Derek K., Stubbs, John M. |
| المصدر: |
Journal of Chemical Physics; 7/21/2024, Vol. 161 Issue 3, p1-7, 7p |
| مصطلحات موضوعية: |
SUPERCRITICAL carbon dioxide, CARBON compounds, SUPERCRITICAL fluid chromatography, RADIAL distribution function, MARS rovers, ORGANOSULFUR compounds |
| مستخلص: |
Pressure–composition binary phase diagrams were determined for methanethiol, dimethyl sulfide, thiophene, benzothiophene, or dibenzothiophene with carbon dioxide at temperatures from 363 to 453 K and pressures from 2 to 20 MPa. Utilizing Gibbs ensemble Monte Carlo molecular simulation, phase coexistence compositions were determined, along with the impact of 4% water cosolvent on select results. Solution structure as a function of pressure and temperature is characterized via radial distribution functions. Comparison to available experimental composition data gives overall mean absolute percentage deviations of 2.2% for thiophene, 37% for methanethiol, and 99% for benzothiophene. Solubilities in a CO2-rich phase are calculated to be sufficient to allow extraction and detection of the compounds studied here via supercritical fluid chromatography and mass spectrometry as a possible analysis approach for future Mars rover missions. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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