Molecular mobility and the structure of polar liquids

Rodnikova, M. N.; Samigullin, F. M.; Solonina, I. A.; Sirotkin, D. A.

doi:10.1134/s0022476614020097

Cited by 21 publications

(6 citation statements)

References 17 publications

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“…Those of Barthel et al, 61,62 who took great pains in drying their samples, are higher [ Figure S1(f)]. The single, self-diffusion datum of Hayamizu et al 63 at 30°C is in good agreement with our results; the measurements of Rodnikova et al 64 are slightly higher, but within the combined experiment uncertainties ( Figure S5). The self-diffusion coefficients and the viscosities of Barthel et al 61,62 have also been fitted to the VFT equation (eq 9) to aid in the comparisons made below.…”

Section: Transport Properties Of [Emim][chsupporting

confidence: 93%

Self-Diffusion Coefficients and Related Transport Properties for a Number of Fragile Ionic Liquids

Harris

Kanakubo

2016

J. Chem. Eng. Data

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Ion self-diffusion coefficients (D Si ) for [EMIM][CF 3 SO 3 ] and [chol][Tf 2 N] and cation self-diffusion coefficients for [CH 3 SO 3 ] − , [TCB] − , and [FAP] − salts of [EMIM] + are reported together with ancillary data allowing calculation of velocity cross-correlation (VCC or f ij ), distinct diffusion (D d ij ) and Laity resistance coefficients (r ij ). Comparison of ion Stokes−Einstein−Sutherland (SES) exponents is a useful test of experimental consistency. New analysis shows the viscosity (η) and molar conductivity (Λ) of [EMIM][CH 3 SO 3 ] and [EMIM][TCB] do not show the dynamic crossovers previously reported. Nor do D S and η for the comparison substance propylene carbonate. For all the ionic liquids, D S+ > D S-. Data show fractional SES (D Si -η, D d ij -η) and Walden (Λ−η) plots. The Nernst−Einstein parameter, Δ, for [EMIM][FAP] is approximately zero, implying the relative velocity of any ion pair selected randomly is uncorrelated with those of other distinct pairs. For the other ionic liquids, the relative pair velocities are anticorrelated. VCC values for the [EMIM] + salts except [EMIM] [FAP] lie in the order |f +− | < |f ++ | < | f −− |; that is, the anticorrelation is smallest for the unlike ion interactions: correspondingly, r ++ < r −− < r +− . For [EMIM][FAP], | f ++ | < |f +− | < |f −− |, with f +− ∼ ( f ++ + f −− )/2 and r +− 2 ∼r ++ r −− , consistent with Δ ∼ 0.

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Section: Transport Properties Of [Emim][chsupporting

confidence: 93%

Self-Diffusion Coefficients and Related Transport Properties for a Number of Fragile Ionic Liquids

Harris

Kanakubo

2016

J. Chem. Eng. Data

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“…As of today, there are no diffusion coefficients from either experiments or MD simulations for MPA, MMEA, and DEAB. Figure 9 compares the calculated diffusion coefficients of aqueous MEA with those of experimental data 22,31,42,43 and previous simulation work of Gubskaya et. al.…”

Section: Clustering Of Alkanolamines In Solutionmentioning

confidence: 75%

“…Diffusion coefficients of MEA in aqueous solution at various MEA/water compositions. Black symbols are experimental data, ,,, and empty circles are simulated diffusion coefficients . The blue line with empty blue circles is this work.…”

Section: Resultsmentioning

confidence: 99%

“…Binary mixture properties of alkanolamine molecules in solution are a first step in modeling carbon dioxide removal in aqueous amine solution. Such information (densities and diffusion coefficients) are viable parameters for 22,31,42,43 and empty circles are simulated diffusion coefficients. 17 The blue line with empty blue circles is this work.…”

Section: Discussionmentioning

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%

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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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Self-diffusion coefficients of amines, a molecular dynamics study

Castro-Anaya

Orozco

2022

Fluid Phase Equilibria

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Molecular mobility and the structure of polar liquids

Cited by 21 publications

References 17 publications

Self-Diffusion Coefficients and Related Transport Properties for a Number of Fragile Ionic Liquids

Self-Diffusion Coefficients and Related Transport Properties for a Number of Fragile Ionic Liquids

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

Self-diffusion coefficients of amines, a molecular dynamics study

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