کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
204680 460773 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Study of self-association of water in supercritical CO2 by Monte Carlo simulation: Does water have a specific interaction with CO2?
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Study of self-association of water in supercritical CO2 by Monte Carlo simulation: Does water have a specific interaction with CO2?
چکیده انگلیسی

The extent of the self-association of water in supercritical CO2 has been investigated in a wide range of density and temperature by the test particle insertion technique. The results show that the association constant for water decreases with temperature and weakly depends on CO2 density. This weak density dependence provides evidence for the lack of a strong specific CO2–water interaction. Comparing calculated association constants with its gas-phase values shows that the association constant is at most ca. 38% lower than its gas-phase value in the high density–low temperature region. Inspection of the simulated radial distribution functions revealed that forming modest water–CO2 complexes does not result in substantial interference in H-bonding of water molecules.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 267, Issue 2, 25 May 2008, Pages 181–187
نویسندگان
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