Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorption
المؤلف | Altamash, Tausif |
المؤلف | Atilhan, Mert |
المؤلف | Aliyan, Amal |
المؤلف | Ullah, Ruh |
المؤلف | García, Gregorio |
المؤلف | Aparicio, Santiago |
تاريخ الإتاحة | 2021-09-05T05:40:09Z |
تاريخ النشر | 2016 |
اسم المنشور | RSC Advances |
المصدر | Scopus |
الرقم المعياري الدولي للكتاب | 20462069 |
الملخص | The properties of choline chloride plus phenylacetic acid deep eutectic solvents in neat liquid state and upon absorption of CO2 are analyzed using a theoretical approach combining quantum chemistry using Density Functional Theory and classic molecular dynamics methods. This study investigates the physicochemical properties, structuring, dynamics and interfacial behavior of the selected deep eutectic solvent from the nano-size point of view to infer its viability for effective CO2 capture. DFT results provided information on the mechanism of short-range interactions between CO2 and the studied DES, showing a better performance than previously studied DES. The mechanism of CO2 capture is analyzed considering model flue gas, showing a two-stage process with water, CO2 and N2 molecules developing adsorbed layers at the interface but in different regions. Water adsorbed layers would delay the migration of CO2 molecules toward bulk liquid regions, which should be considered for developing large-scale applications. |
اللغة | en |
الناشر | Royal Society of Chemistry |
الموضوع | Chemical analysis Chlorine compounds Density functional theory Eutectics Molecular dynamics Molecules Phase interfaces Quantum chemistry Quantum theory Solvents Deep eutectic solvents Interfacial behaviors Large-scale applications Molecular dynamics methods Phenylacetic acid Physicochemical property Short range interactions Theoretical approach Carbon dioxide |
النوع | Article |
الصفحات | 109201-109210 |
رقم العدد | 110 |
رقم المجلد | 6 |
الملفات في هذه التسجيلة
الملفات | الحجم | الصيغة | العرض |
---|---|---|---|
لا توجد ملفات لها صلة بهذه التسجيلة. |
هذه التسجيلة تظهر في المجموعات التالية
-
الهندسة الكيميائية [1141 items ]