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المؤلفAl-Marri, M.J.
المؤلفKhader, M. M.
المؤلفGiannelis, E.P.
المؤلفShibl, M.F.
تاريخ الإتاحة2016-01-14T13:24:27Z
تاريخ النشر2014-12
اسم المنشورJournal of molecular modeling
المصدرScopus
الاقتباسAl-Marri, M.J., Khader, M.M., Giannelis, E.P., Shibl, M.F., "Optimization of selection of chain amine scrubbers for CO2 capture", (2014) Journal of molecular modeling, 20 (12), p. 2518.
الرقم المعياري الدولي للكتاب0948-5023
معرّف المصادر الموحدhttp://dx.doi.org/10.1007/s00894-014-2518-8
معرّف المصادر الموحدhttp://hdl.handle.net/10576/4091
الملخصIn order to optimize the selection of a suitable amine molecule for CO2 scrubbers, a series of ab initio calculations were performed at the B3LYP/6-31+G(d,p) level of theory. Diethylenetriamine was used as a simple chain amine. Methyl and hydroxyl groups served as examples of electron donors, and electron withdrawing groups like trifluoromethyl and nitro substituents were also evaluated. Interaction distances and binding energies were employed as comparison operators. Moreover, natural bond orbital (NBO) analysis, namely the second order perturbation approach, was applied to determine whether the amine-CO2 interaction is chemical or physical. Different sizes of substituents affect the capture ability of diethylenetriamine. For instance, trifluoromethyl shields the nitrogen atom to which it attaches from the interaction with CO2. The results presented here provide a means of optimizing the choice of amine molecules for developing new amine scrubbers.
راعي المشروعNPRP Grant # 5-1437- 1-243 from the Qatar National Research Fund (a member of Qatar Foundation)�
اللغةen
الناشرSpringer Verlag
الموضوعCO2 capture
Diethylenetriamine
Scrubbers
Carbon dioxide
Binding energy
العنوانOptimization of selection of chain amine scrubbers for CO2 capture
النوعArticle
رقم العدد12
رقم المجلد20
dc.accessType Abstract Only


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