کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5445489 | 1511121 | 2017 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Integrated Solvent Design for CO2 Capture and Viscosity Tuning
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We present novel design strategies for reduced viscosity single-component, water-lean CO2 capture organic solvent systems. Through molecular simulation, we identify the main molecular-level descriptor that influences bulk solvent viscosity. Upon loading, a zwitterionic structure forms with a small activation energy of ca 16Â kJ/mol and a small stabilization of ca 6Â kJ/mol. Viscosity increases exponentially with CO2 loading due to hydrogen-bonding between neighboring Zwitterions. We find that molecular structures that promote internal hydrogen bonding (within the same molecule) and suppress interactions with neighboring molecules have low viscosities. In addition, tuning the acid/base properties leads to a shift of the equilibrium toward a non-charged (acid) form that further reduces the viscosity. Based on the above structural criteria, a reduced order model is also presented that allows for the quick screening of large compound libraries and down selection of promising candidates for synthesis and testing.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Energy Procedia - Volume 114, July 2017, Pages 726-734
Journal: Energy Procedia - Volume 114, July 2017, Pages 726-734
نویسندگان
David C. Cantu, Deepika Malhotra, Phillip K. Koech, David J. Heldebrant, Richard (Feng) Zheng, Charles J. Freeman, Roger Rousseau, Vassiliki-Alexandra Glezakou,