Diffusion in electrolytes

Tyrrell, H. J. V.; Harris, Kenneth R.

doi:10.1016/b978-0-408-17591-3.50012-5

Cited by 40 publications

(61 citation statements)

References 151 publications

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“…The values of the bulk diffusion coefficients of all solvent species in both simulations are listed in Table 1. Our results are in excellent agreement with the values obtained in other computer simulations under similar conditions (Jorgensen et al, 1983;Alper et al, 1993a;Smith and Pettitt, 1995), and deviations from the experimental data (Hertz, 1973;Tyrrell and Harris, 1984) follow the trends observed in these earlier simulations. In general, the rate of solvent diffusion is overestimated in all cases in comparison with the experiment.…”

Section: Diffusion Of Water and Ions In The Bulksupporting

confidence: 92%

“…The diffusion coefficient is a measure of solvent mobility, which is often used in such studies (Phillips and Pettitt, 1995). Because there are experimental values for both the self-diffusion coefficient of neat water (Hertz, 1973) and of certain common ions in water (Tyrrell and Harris, 1984), the accuracy of simulations may readily be tested.…”

Section: Introductionmentioning

confidence: 99%

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Diffusion of Solvent around Biomolecular Solutes: A Molecular Dynamics Simulation Study

Макаров

Feig

Andrews

et al. 1998

Biophysical Journal

150

188

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Effects of the macromolecular solute on the translational mobility of surrounding solvent water, and Na+ and Cl- ions are investigated by molecular dynamics (MD) simulation. Using MD trajectories of myoglobin and d(C5T5) . d(G5A5) DNA decamer of high quality and length, we determine the average diffusion coefficients for all solvent species as a function of distance from the closest solute atom. We examine solvent mobility in the directions parallel and perpendicular to the solute surface and in proximity to three different classes of solute atoms (oxygens, nitrogens, and carbons). The nature and the magnitude of the solute effects on water diffusion appear to be very similar for protein and DNA decamer. The overall diffusion rate at the interface is lower than in the bulk. The rate is higher than the average in the direction parallel to the solute surface, and lower in the direction normal to the surface, up to 15 A away from the solute. The rate is also lower in the solvation shells of the macromolecules, producing characteristic depressions in the radial profiles of the diffusion coefficient that can be correlated with peaks in the corresponding radial distribution functions. The magnitude of these depressions is small compared to the overall change in solvent mobility at the interface. Similar features are observed in the radial profiles of the diffusion coefficient of sodium and chlorine ions as well.

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Section: Diffusion Of Water and Ions In The Bulksupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Diffusion of Solvent around Biomolecular Solutes: A Molecular Dynamics Simulation Study

Макаров

Feig

Andrews

et al. 1998

Biophysical Journal

150

188

View full text Add to dashboard Cite

show abstract

“…The radial distribution of the diffusion coefficient of the Na + ions ( Figure 6 A,B) shows that the calculated diffusion coefficient in the bulk is 0.21 ± 0.01 Å 2 /ps. This is slightly higher than another simulated result (Na + ions: 0.17 Å 2 /ps [ 38 ]) and the experimental data (0.12 Å 2 /ps [ 48 ]). It could be an artifact of the force field or using a damping coefficient of 1.0 ps −1 in temperature control in the simulation.…”

Section: Resultscontrasting

confidence: 61%

The Effects of Flexibility on dsDNA–dsDNA Interactions

Chen

Pettitt

2022

Life

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A detailed understanding of the physical mechanism of ion-mediated dsDNA interactions is important in biological functions such as DNA packaging and homologous pairing. We report the potential of mean force (PMF) or the effective solvent mediated interactions between two parallel identical dsDNAs as a function of interhelical separation in 0.15 M NaCl solution. Here, we study the influence of flexibility of dsDNAs on the effective interactions by comparing PMFs between rigid models and flexible ones. The role of flexibility of dsDNA pairs in their association is elucidated by studying the energetic properties of Na+ ions as well as the fluctuations of ions around dsDNAs. The introduction of flexibility of dsDNAs softens the vdW contact wall and induces more counterion fluctuations around dsDNAs. In addition, flexibility facilitates the Na+ ions dynamics affecting their distribution. The results quantify the extent of attraction influenced by dsDNA flexibility and further emphasize the importance of non-continuum solvation approaches.

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“…Other experimental methods used to measure D m , such as Taylor dispersion technique, diaphragm cells and interferometry, [19,20] give a precision higher than 1%; however, the experimental method presented has the added interest of easily providing data at temperatures that differ significantly from ambient values.…”

Section: Resultsmentioning

confidence: 99%

Molecular Diffusion Coefficients of Organic Compounds in Water at Different Temperatures

Delgado

2007

J Phs Eqil and Diff

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Molecular (or tracer) diffusion coefficient data were obtained for 2-naphthol, benzoic acid, salicylic acid, camphor, and cinnamic acid in water at temperatures that differ significantly from ambient value. Experimental values were determined for the dissolution of 2-naphthol in water at 283 to 368 K, of benzoic acid in water at 283 to 338 K, of salicylic acid in water at 283 to 343 K, of camphor in water at 283 to 318 K, and of cinnamic acid in water at 283 to 318 K. Empirical correlations are presented for the prediction of molecular diffusion coefficient over the entire range of temperatures studied, and they are shown to predict the obtained data with very good accuracy.

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Diffusion in electrolytes

Cited by 40 publications

References 151 publications

Diffusion of Solvent around Biomolecular Solutes: A Molecular Dynamics Simulation Study

Diffusion of Solvent around Biomolecular Solutes: A Molecular Dynamics Simulation Study

The Effects of Flexibility on dsDNA–dsDNA Interactions

Molecular Diffusion Coefficients of Organic Compounds in Water at Different Temperatures

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