کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5413015 | 1393461 | 2010 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Simulation and UV-visible spectra of organic dyes in subcritical and supercritical carbon dioxide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Ab initio calculations have been used to adapt the AMBER force field to three organic dyes (CI disperse red 82, CI disperse blue 60 and CI disperse yellow 211) that are interesting for industrial textile dying processes in supercritical carbon dioxide. For each dye molecule in carbon dioxide solution, Molecular Dynamics simulations with periodic boundary conditions have been performed for three thermodynamic conditions (278Â K, 50Â atm; 278Â K, 400Â atm; 373Â K, 400Â atm) to obtain structural, thermodynamical and dynamical properties. From the red dye/CO2 and the blue dye/CO2 trajectories, one hundred of uncorrelated configurations have been extracted to compute the UV/vis absorption spectra with the INDO/CIS method. Quantitative agreement with the experimental trend has been observed for the lowest absorption band spectral shift between 278Â K, 50Â atm and supercritical conditions at 373Â K, 400Â atm for the red dye/CO2 system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 153, Issue 1, 15 April 2010, Pages 37-45
Journal: Journal of Molecular Liquids - Volume 153, Issue 1, 15 April 2010, Pages 37-45
نویسندگان
Claude Millot, Rachel Schurhammer, Etienne Engler, Georges Wipff,