Some Properties of Monoethanolamine and its Aqueous Solutions

Reitmeier, R. E.; Sivertz, V.; Tartar, H. V.

doi:10.1021/ja01865a009

Cited by 26 publications

(8 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“… a Data from ref . b Data from ref . c Data from ref . d Data from ref . e Data from ref . f Data from ref . g Data from ref . …”

Section: Resultsmentioning

confidence: 99%

“…We tested four forcefields: the two parameter sets proposed by López-Rendón et al and by da Silva et al, the AUA4 forcefield, and the all-atom optimized potentials for liquid simulations (OPLS-AA) forcefield . Simulated densities, torsional angle distributions of the OCCN-torsion, and diffusion coefficients (data can be found in the Supporting Information) were compared to those in available experimental data − and previous simulations . The comparison shows that pure MEA solvent densities and conformations of the OCCN-torsion are better reproduced by the AUA4 forcefield, whereas diffusion coefficients closest to the experiment are obtained with parameters published by López-Rendón et al We chose the OPLS-AA forcefield, which well reproduced OCCN-torsion conformations and provided good results for both density and diffusion coefficients.…”

Section: Details Of Simulationsmentioning

confidence: 99%

See 1 more Smart Citation

Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines

Melnikov

Stein

2018

J. Phys. Chem. B

View full text Add to dashboard Cite

CO sequestration from anthropogenic resources is a challenge to the design of environmental processes at a large scale. Reversible chemical absorption by amine-based solvents is one of the most efficient methods of CO removal. Molecular simulation techniques are very useful tools to investigate CO binding by aqueous alkanolamine molecules for further technological application. In the present work, we have performed detailed atomistic molecular dynamics simulations of aqueous solutions of three prototype amines: monoethanolamine (MEA) as a standard, 3-aminopropanol (MPA), 2-methylaminoethanol (MMEA), and 4-diethylamino-2-butanol (DEAB) as potential novel CO absorptive solvents. Solvent densities, radial distribution functions, cluster size distributions, hydrogen-bonding statistics, and diffusion coefficients for a full range of mixture compositions have been obtained. The solvent densities and diffusion coefficients from simulations are in good agreement with those in the experiment. In aqueous solution, MEA, MPA, and MMEA molecules prefer to be fully solvated by water molecules, whereas DEAB molecules tend to self-aggregate. In a range from 30/70-50/50 (w/w) alkanolamine/water mixtures, they form a bicontinuous phase (both alkanolamine and water are organized in two mutually percolating clusters). Among the studied aqueous alkanolamine solutions, the diffusion coefficients decrease in the following order MEA > MPA = MMEA > DEAB. With an increase of water content, the diffusion coefficients increase for all studied alkanolamines. The presented results are a first step for process-scale simulation and provide important qualitative and quantitative information for the design and engineering of efficient new CO removal processes.

show abstract

“… a Data from ref . b Data from ref . c Data from ref . d Data from ref . e Data from ref . f Data from ref . g Data from ref . …”

Section: Resultsmentioning

confidence: 99%

Section: Details Of Simulationsmentioning

confidence: 99%

Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines

Melnikov

Stein

2018

J. Phys. Chem. B

View full text Add to dashboard Cite

show abstract

“…Results are shown here for MPA (for MEA and MMEA they can be found in the Supporting Information). Selected RDFs between carbon dioxide and MPA and water at ratios of MPA/water (w/w) of 7.5/92.5 (orange curve), 30 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Preferential localization of CO2 (green) and water (red) molecules in vicinity of MPA. 2D projections of the spatial distribution functions (SDFs) of carbon atoms of carbon dioxide (green color) and oxygen atoms of water (red color) around MPA molecule at a 30/70 (w/w) MPA/water composition.…”

Section: Toc Synopsismentioning

confidence: 99%

Solvation and Dynamics of CO₂ in Aqueous Alkanolamine Solutions

Melnikov

Stein

2018

ACS Sustainable Chem. Eng.

View full text Add to dashboard Cite

Carbon dioxide sequestration from flue gases by chemical absorption is the most versatile process.The molecular engineering of novel high-performant biogas upgrading alkanolamine compounds requires detailed information about their properties in mixed solution. The liquid structure properties of four representative alkanolamine molecules (monoethanolamine (MEA) as a reference and standard, 3-aminopropanol (MPA), 2-methylaminoethanol (MMEA) and 4-diethylamino-2butanol (DEAB)) in the presence of CO 2 were investigated over a wide range of solvent alkanolamine/water mixture compositions and temperature. In aqueous solution, for the alkanolamine molecules MEA, MPA and MMEA hydrogen bonding with solvent water molecules is dominating over CO 2 interactions. Analysis of the liquid structure reveals that carbon dioxide shows no preference of approaching the alkanolamine but is rather displaced by water molecules as the water content increases. CO 2 dissolved in aqueous DEAB, however, accumulates within clusters of DEAB molecules almost devoid of water. The calculated carbon dioxide diffusion coefficients for all four molecules agree well with experiment where available and are obtained for all mixture compositions and as a function of temperature. The solute diffusion correlates with the mobility of the alkanolamines in water at various ternary mixture compositions. Kinetic aspects of the CO 2alkanolamine interactions are described by characteristic residence times of CO 2 . The hydrophobic interaction of carbon dioxide with the alkanolamine has a lifetime of the order of tens of picoseconds whereas polar interactions are about one order of magnitude shorter. The tertiary amine DEAB displays many favorable features for an efficient CO 2 chemisorption process. Molecular engineering of novel compounds for absorptive sequestration has to take into account not only the thermodynamics and chemical reactivity but also liquid structure properties, the dynamics of CO 2 diffusion and the kinetics of interactions in complex ternary solutions.

show abstract

“…Ethanolamine is toxic in nature but not carcinogenic [5]. Ethanolamine is stable with zirconium oxychloride because it forms a polymeric matrix, which is supported by the chemical stability as shown in Table 2.…”

Section: Characterization Of Zirconium (Iv) Oxide-ethanolamine Hybridmentioning

confidence: 97%

Studies on the removal of arsenic (III) from water by a novel hybrid material

Mandal

Padhi

Patel

2011

Journal of Hazardous Materials

View full text Add to dashboard Cite

Some Properties of Monoethanolamine and its Aqueous Solutions

Cited by 26 publications

References 0 publications

Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines

Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines

Solvation and Dynamics of CO₂ in Aqueous Alkanolamine Solutions

Studies on the removal of arsenic (III) from water by a novel hybrid material

Contact Info

Product

Resources

About

Some Properties of Monoethanolamine and its Aqueous Solutions

Cited by 26 publications

References 0 publications

Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines

Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

Studies on the removal of arsenic (III) from water by a novel hybrid material

Contact Info

Product

Resources

About

Solvation and Dynamics of CO₂ in Aqueous Alkanolamine Solutions