Journal Article10.1021/IE403280H
Theoretical Investigation on the Different Reaction Mechanisms of Aqueous 2-Amino-2-methyl-1-propanol and Monoethanolamine with CO2
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TL;DR: In this article, a comparative study on the reaction mechanisms between AMP + CO2 and MEA+ CO2 was investigated at the B3LYP/6-311++G(d,p) level with the appropriate treatment of solvent effects.
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Abstract: A fundamental understanding on the inherent mechanisms leading to the different reactivity of the representative systems for unhindered and hindered families of amines, monoethanolamine (MEA) and 2-amino-2-methyl-1-propanol (AMP) in CO2 capture, is important for the rational design of novel amines. In this work, a comparative study on the reaction mechanisms between AMP + CO2 and MEA + CO2 was investigated at the B3LYP/6-311++G(d,p) level with the appropriate treatment of solvent effects. Two channels that lead to carbamate and bicarbonate were considered. The total reaction rate coefficients were computed using a microkinetic model. The results indicate that the formation of bicarbonate for AMP + CO2 is more favorable in kinetics than the formation of carbamate. However, the case is reversed for MEA + CO2. This explains well the experimental observation of different product distributions between the AMP + CO2 and MEA + CO2 reactions. The complementary results from QM/MM molecular dynamics simulations wit...
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Citations
Toward rational design of amines for CO2 capture: Substituent effect on kinetic process for the reaction of monoethanolamine with CO2.
TL;DR: The structural effects of amines on the kinetic competition among three typical products from amines+CO2 were investigated and it is found that the formation of carbamates is the most favorable, among the three considered products.
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Predicting the Shear Viscosity of Carbonated Aqueous Amine Solutions and Their Blends by Using an Artificial Neural Network Model
Ali Aminian,Bahman ZareNezhad +1 more
TL;DR: In this article, a neural network (NN) model based on quantitative structure-viscosity relationship was implemented for predicting the shear viscosity of CO2-loaded and CO2 free aqueous amine s.
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Accurately Predicting CO2 Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data
TL;DR: In this article, a general atomistic simulation framework for efficient reactive equilibrium calculations in dilute solutions is presented, and its application to CO2 reactive absorption in aqueous alkanolamine solut...
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Target-specific modification of diethylenetriamine with hydroxyalkyls: Efficient absorbents for CO2 capture
Yan Wu,Jun Qian,Yao Jiang,Shaojun Jia,Xin Xu,Xiao-Qin Liu,Peng Cui +6 more
TL;DR: Researchers developed novel amines by modifying diethylenetriamine with hydroxyalkyls, enhancing CO2 capture efficiency, absorption/desorption rates, and recyclability, with reduced regeneration energy consumption to 2.78 GJ t-1 CO2.
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Highly efficient capture of CO2 through the synergy of intramolecular amines within piperazine‐derived alcoholamines
Shaojun Jia,Songtao Zheng,Yi Li,Yan Wu,Xiao‐Qin Liu,Peng Cui +5 more
TL;DR: Highly efficient CO2 capture through the synergy of intramolecular amines within piperazine‐derived alcoholamines achieves low regeneration energy consumption and enhances CO2 capture performance.
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References
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
TL;DR: The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.
14.4K
An overview of CO2 capture technologies
Niall MacDowell,Nick Florin,Antoine Buchard,Jason P. Hallett,Amparo Galindo,George Jackson,Claire S. Adjiman,Charlotte K. Williams,Nilay Shah,Paul S. Fennell +9 more
TL;DR: Three of the leading options for large scale CO2 capture are reviewed from a technical perspective, including solvent-based chemisorption techniques, carbonate looping technology, and the so-called oxyfuel process.
The reaction of CO2 with ethanolamines
TL;DR: In this article, the rates of homogeneous reaction of mono-, di- and tri-ethanolamine by various workers are compared and it seems probable that a zwitterion is the intermediate in the formation of carbamate and that the reaction of DEA (but not of MEA) is catalysed by bases
1K
CO2‐Alkanolamine Reaction Kinetics: A Review of Recent Studies
TL;DR: In this paper, the authors provide an overview on the kinetics of the reaction of CO2 with aqueous solutions of alkanolamines, and various reaction mechanisms that are used to interpret experimental kinetic data.
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