Measurement and Correlation of Diffusion Coefficients of Aromatic Compounds at Infinite Dilution in Alkane and Cycloalkane Solvents

Safi, Amor; Nicolas, Christophe; Neau, Evelyne; Chevalier, Jean-Louis

doi:10.1021/je6005604

Cited by 104 publications

(18 citation statements)

References 17 publications

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“…Reference also reported D values for pyrene in several n -alkanes at 20 °C. As seen in Table , our values calculated using p ( n -C i ), A SE ( n -C i ), and eq are again 20–45% larger but are in agreement with those from several other sources. − This agreement leads us to favor our result for pyrene in squalane. Also lending support is the D value determined for pyrene in n -C 16 (Figure and Table ); it was obtained using the method employed for squalane and agrees with our earlier work .…”

Section: Experimental Methodssupporting

confidence: 85%

“… a The values of p ( n -C i ) and log A SE ( n -C i ) are from the refs in footnotes c–f and h–j and refer to the fits involving only the n -alkane data; p (all) and log A SE (all) are from fits involving the combined n -alkane-squalane data. The fit parameters were obtained using the D values in cm 2 s –1 and η in P. b The average of the values of D (expt)/ D ( n -C i ) given in Tables and . c From ref . d From ref . e From ref . f From ref . g Dodecahydrotriphenylene; the uncertainty reported for p ( n -C i ) in ref , ±0.003, is incorrect; the correct value is given here. h The fit parameters were obtained using the D values in the n -C i from refs and ( i = 6, 7, 8, 10, 12, and 14). i From ref . j From ref . …”

Section: Introductionmentioning

confidence: 99%

“… h The fit parameters were obtained using the D values in the n -C i from refs and ( i = 6, 7, 8, 10, 12, and 14). …”

Section: Introductionmentioning

confidence: 99%

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Diffusion of Organic Solutes in Squalane

Kowert

Watson

2011

J. Phys. Chem. B

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The translational diffusion constants, D, of 26 hydrocarbons have been determined in squalane (2,6,10,15,19,23-hexamethyltetracosane) at room temperature using capillary flow techniques. These new data and previously published room-temperature D values for the same solutes in some (or all) of the n-alkanes n-C(6)-n-C(16) constitute a study of solute diffusion in media spanning a 100-fold change in viscosity; at 23 °C, η = 0.31 cP for n-C(6), 3.2 cP for n-C(16), and 30 cP for squalane. The D values in the n-alkanes and squalane show deviations from the Stokes-Einstein relation, D = k(B)T/(6πηr); the values of r, a solute's hydrodynamic radius, decrease as the viscosity increases. The deviations increase as the solute size decreases and are analyzed by fitting the diffusion constants to the modified Stokes-Einstein equation, D/T = A(SE)/η(p). Fits involving the n-alkane-only and combined n-alkane-squalane D values give comparable results with values of p < 1 that increase as the solute size increases; p = 1 for the Stokes-Einstein limit. The deviations from Stokes-Einstein behavior also are discussed in terms of the relative sizes of the solutes, the n-alkanes, and squalane.

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Section: Experimental Methodssupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

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Diffusion of Organic Solutes in Squalane

Kowert

Watson

2011

J. Phys. Chem. B

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“…In the following, we cherry pick several solvents/solutes that have multiple measurements to demonstrate how different the experimental values could be. There are three measurements for trichloromethane: 2.3, 41 2.5, 85 3.3 86 ; two measurements for tetrachloromethane: 1.4, 42 1.3 87 ; three for DMSO: 1.1, 43 0.8, 88 0.73 46 ; two for ethanol: 1.5, 44 1.1 89 , two for benzene in cyclohexane: 1.41, 39 1.92 90 , five measurements for cytochrome C: 0.130, 63 0.118, 58 0.1363, 59 0.1386, 59 and 0.127. 59 All the numbers are in 10 −9 m 2 /s.…”

Section: Resultsmentioning

confidence: 99%

Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

2011

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In this work, we have evaluated how well the General AMBER force field (GAFF) performs in studying the dynamic properties of liquids. Diffusion coefficients (D) have been predicted for 17 solvents, 5 organic compounds in aqueous solutions, 4 proteins in aqueous solutions, and 9 organic compounds in non-aqueous solutions. An efficient sampling strategy has been proposed and tested in the calculation of the diffusion coefficients of solutes in solutions. There are two major findings of this study. First of all, the diffusion coefficients of organic solutes in aqueous solution can be well predicted: the average unsigned error (AUE) and the root-mean-square error (RMSE) are 0.137 and 0.171 ×10−5 cm−2s−1, respectively. Second, although the absolute values of D cannot be predicted, good correlations have been achieved for 8 organic solvents with experimental data (R2 = 0.784), 4 proteins in aqueous solutions (R2 = 0.996) and 9 organic compounds in non-aqueous solutions (R2 = 0.834). The temperature dependent behaviors of three solvents, namely, TIP3P water, dimethyl sulfoxide (DMSO) and cyclohexane have been studied. The major MD settings, such as the sizes of simulation boxes and with/without wrapping the coordinates of MD snapshots into the primary simulation boxes have been explored. We have concluded that our sampling strategy that averaging the mean square displacement (MSD) collected in multiple short-MD simulations is efficient in predicting diffusion coefficients of solutes at infinite dilution.

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“…When these data are not available, the use of reliable predictive correlations is required. For this purpose, a comparison was performed , between the Grunberg−Nissan and universal functional activity coefficient (UNIFAC-VISCO) , group contribution methods. Both models yielded satisfactory results for binary hydrocarbon solvents and turned out to be less accurate for polar and associating compounds.…”

Section: Introductionmentioning

confidence: 99%

Diffusion Coefficients of Organic Compounds at Infinite Dilution in Ternary Mixtures: Experimental Determinations and Modeling

et al. 2010

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In this study, infinite dilution diffusion coefficients of aromatic compounds in ternary mixtures were measured at 298.15 K using the Taylor dispersion technique. The experimental data of benzene in mixtures of hexane + heptane + cyclohexane, hexane + decane + cyclohexane, and methanol + ethanol + acetone and benzaldehyde in methanol + ethanol + water systems are reported. Modeling of experimental data was performed with literature models commonly considered for binary systems. Special attention was paid to their extension to ternaries using mixture viscosity correlations.

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Measurement and Correlation of Diffusion Coefficients of Aromatic Compounds at Infinite Dilution in Alkane and Cycloalkane Solvents

Cited by 104 publications

References 17 publications

Diffusion of Organic Solutes in Squalane

Diffusion of Organic Solutes in Squalane

Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

Diffusion Coefficients of Organic Compounds at Infinite Dilution in Ternary Mixtures: Experimental Determinations and Modeling

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