Molecular Simulations of Primary Alkanolamines Using an Extendable Force Field

Simond, Mickaël R.; Ballerat‐Busserolles, Karine; Coxam, Jean Yves; Pádua, Agı́lio A. H.

doi:10.1002/cphc.201200508

Cited by 21 publications

(30 citation statements)

References 54 publications

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“…Figure displays the most frequently occurring conformers for the studied alkanolamine molecules. The dihedral angle of the MEA molecule (NCCO) was investigated in detail in previous publications ,,− and is always in the gauche conformation. The conformations of the terminal hydroxyl and amine groups facilitate an intramolecular hydrogen-bond formation.…”

Section: Resultsmentioning

confidence: 99%

“…There are many comprehensive MD studies of pure MEA − that revealed a wealth of information about thermodynamics, liquid structure, and dynamic properties of liquid MEA. However, only a few simulations dealt with aqueous solutions of MEA. ,, The liquid structures of aqueous MEA solutions at different mixture compositions were investigated by Gubskaya and Orozco, diffusion coefficients were calculated by Gubskaya and da Silva, the conformer distribution for MEA at infinite dilution in water by da Silva, and a good agreement for mixed solvent densities was obtained …”

Section: Introductionmentioning

confidence: 99%

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

Melnikov

Stein

2018

J. Phys. Chem. B

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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.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Melnikov

Stein

2018

J. Phys. Chem. B

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“…These behaviors are explained by the role of each substitution on the capability to induce molecular structural rearrangement, which would represent the major contribution to the enthalpy. Simond et al 5 When increasing temperature, the excess molar enthalpies become less exothermic, and the molar fraction at the minimum moves to equimolarity. Once again, according to molecular simulation, 5 the change with temperature is mainly attributed to the decrease of the strength of the intermolecular hydrogen bond simultaneously to the increase of intramolecular hydrogen bond.…”

Section: Discussionmentioning

confidence: 99%

“…The acquisition of experimental data will notably improve the development of molecular simulation tools capable to describe the complex molecular interactions. 5 Excess molar enthalpy data (H E ) are useful for modeling because it is directly related to the temperature dependence of the excess Gibbs energy. Therefore, when using an activity coefficient model, excess enthalpy measurements will provide a more accurate temperature dependence for the model.…”

Section: Introductionmentioning

confidence: 99%

Excess Molar Enthalpies of Water + Primary Alkanolamines with a Common N–C–C–O Skeleton

Simond¹,

Coulier

Pádua

et al. 2021

J. Chem. Eng. Data

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The excess molar enthalpies of binary mixtures of 2-amino-ethan-1-ol (MEA) and 1-aminopropane-2-ol (MIPA), 2-amino-butan-1-ol (ABU), and 2-amino-2-methyl-propan-1-ol (AMP) with water were measured versus temperatures from 318.15 to 393.15 K and at a pressure of 0.5 MPa. The Redlich–Kister equation was used to fit the experimental data and to estimate the molar enthalpies of alkanolamine and water at infinite dilution. The effect of the substitution of alkyl groups on the carbon of the hydroxyl function is discussed on the basis of molecular simulation results published on alkanolamines earlier.

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“…However, the temperature required for CO 2 In Figure 1 we illustrate the molecular geometry of the MEA molecule. In this paper we care-fully evaluate the accuracy of most available empirical force fields of MEA, namely MEAa2007 8 , MEAo2007 8 , MEAa2015 9 , OPLS-aa 10 , OPLS-aam 10 , GROMOS-aa 11,12 , and GROMOS-ua 11,12 .…”

Section: Classical Molecular Dynamics (Md) Is a Very Powerful Atomistmentioning

confidence: 99%

Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields

Afify

Sweatman

2018

The Journal of Chemical Physics

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We present a complete classical molecular dynamics (MD) study of the dielectric heating of liquid monoethanolamine (MEA) at microwave (MW) frequencies ranging from 1.0 to 10.0 GHz. The detailed dielectric properties predicted by a series of existing empirical force fields of MEA were carefully compared to experimental results. We find that all the evaluated force fields were unable to accurately predict experimental static dielectric constant, frequency-dependent dielectric spectra, and MW heating profiles of liquid MEA, although GROMOS-aa (all-atom GROningen molecular simulation) is the most accurate of those tested. With an isotropic scaling of partial atomic charges, the modified GROMOS-aa and OPLS-aa (all-atom optimized potentials for liquid simulations) force fields could accurately reproduce the experimental static dielectric constant and frequency-dependent dielectric spectra, but they failed to predict MW heating rates directly from MD heating simulations. Thus, the recently presented approach [F. J. Salas et al., J. Chem. Theory Comput. 11, 683 (2015); A. P. de la Luz et al., ibid. 11, 2792 (2015)] to tune existing force fields is not an ideal approach to produce force fields suitable for accurate dielectric heating studies.

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Molecular Simulations of Primary Alkanolamines Using an Extendable Force Field

Cited by 21 publications

References 54 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

Excess Molar Enthalpies of Water + Primary Alkanolamines with a Common N–C–C–O Skeleton

Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields

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