Molecular Dynamics Study of a KCl Aqueous Solution: Dynamical Results

1987 ◽  
Vol 42 (3) ◽  
pp. 227-230 ◽  
Author(s):  
M. Migliore ◽  
S. L. Fornili ◽  
E. Spohr ◽  
K. Heinzinger
Keyword(s):  
Diffusion Coefficients ◽  
Md Simulation ◽  
Bulk Water ◽  
Water Molecules ◽  
Hydration Water ◽  
Self Diffusion ◽  
Average Temperature ◽  
Velocity Autocorrelation ◽  
Dynamical Properties ◽  
Velocity Autocorrelation Functions

In this paper we report on dynamical properties of a 2.2 molal aqueous KCl solution as obtained from an 8.7 ps MD simulation at an average temperature of 289 K. Velocity autocorrelation functions, self-diffusion coefficients and spectral densities of the hindered translational and librational motions of the ions and the water molecules assigned to three subsystems - hydration water of the cations, hydration water of the anions and bulk water - are discussed.

Structural and Dynamical Properties of an LiCl · 3H2O Solution

1988 ◽  
Vol 43 (12) ◽  
pp. 1103-1110 ◽  
Author(s):  
Y. Tamura ◽  
K. Tanaka ◽  
E. Spohr ◽  
K. Heinzinger
Keyword(s):  
Md Simulation ◽  
Distribution Functions ◽  
Water Molecules ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Pair Potentials ◽  
Velocity Autocorrelation ◽  
Ion Interactions ◽  
Order Of Magnitude ◽  
Good Agreement

An MD simulation of an 18.5 molal LiCl aqueous solution was performed with the flexible Bopp-Jancso-Heinzinger model for water, ion-water pair potentials derived from ab initio calcula­tions and the ion-ion interactions described by a potential of Born-Mayer-Huggins (BMH) type. The comparison with a simulation of the same system, where the ion-ion interactions were described by a (12-6) Lennard-Jones + Coulomb potential, demonstrates that such a change affects not only the ion-ion but also the ion-water radial distribution functions significantly, and that the results with the BMH potential conform better to X-ray results. The self-diffusion coefficients for water and the ions are found to be lower by almost one order of magnitude compared with dilute solutions, in good agreement with experimental results. The spectral densities of the hindered translational motions as well as those of the librations and the internal vibrations of the water molecules have been calculated from the simulations through the corresponding velocity autocorrelation functions.

A Molecular Dynamics Study of Aqueous Solutions

1979 ◽  
Vol 34 (12) ◽  
pp. 1424-1435 ◽  
Author(s):  
P. Bopp ◽  
W. Dietz ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Fourier Transformation ◽  
Bulk Water ◽  
Dynamics Simulation ◽  
Force Model ◽  
Hydration Water ◽  
Nacl Solution ◽  
Velocity Autocorrelation ◽  
Hydration Shells ◽  
Velocity Autocorrelation Functions

Abstract The central force model for water has been employed in a molecular dynamics simulation of a 2.2 molal NaCl solution. The structural properties of the solution obtained are compared with results of previous simulations where the ST2 model of water was used. Preliminary results on the influence of the ions on the water molecule geometry in the hydration shells are reported. The spectral densities calculated from the hydrogen velocity autocorrelation functions by Fourier transformation indicate differences in the librational and vibrational frequencies between bulk water and hydration water of Na+ and Cl-.

Molecular Dynamics Study of the Effect of Pressure on an Aqueous NaCl Solution

1985 ◽  
Vol 40 (12) ◽  
pp. 1235-1247 ◽  
Author(s):  
G. Jancsó ◽  
K. Heinzinger ◽  
P. Bopp
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Room Temperature ◽  
Bulk Water ◽  
Force Model ◽  
Nacl Solution ◽  
Self Diffusion ◽  
Dynamical Properties ◽  
Temperature And Pressure ◽  
Dynamics Simulations

Molecular dynamics simulations of a 2.2 molal NaCI solution at room temperature and pressure of 1 bar and 10 kbar have been performed employing a modified version of the central-force model of water. The changes in the structural and dynamical properties of the solution resulting from the increase in pressure are reported. The effect of ions on the self-diffusion coefficients of hydration and bulk water and on the IR spectroscopical properties of the solution is also discussed and compared with the available experimental data.

scholarly journals Effect of Modification on the Fluid Diffusion Coefficient in Silica Nanochannels

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4030
Author(s):  
Gengbiao Chen ◽  
Zhiwen Liu
Keyword(s):  
Diffusion Coefficient ◽  
Diffusion Coefficients ◽  
Surface Effect ◽  
Bulk Water ◽  
Self Diffusion ◽  
Average Diffusion Coefficient ◽  
Average Diffusion ◽  
Chain Lengths ◽  
Fluid Diffusion ◽  
Self Diffusion Coefficient

The diffusion behavior of fluid water in nanochannels with hydroxylation of silica gel and silanization of different modified chain lengths was simulated by the equilibrium molecular dynamics method. The diffusion coefficient of fluid water was calculated by the Einstein method and the Green–Kubo method, so as to analyze the change rule between the modification degree of nanochannels and the diffusion coefficient of fluid water. The results showed that the diffusion coefficient of fluid water increased with the length of the modified chain. The average diffusion coefficient of fluid water in the hydroxylated nanochannels was 8.01% of the bulk water diffusion coefficient, and the diffusion coefficients of fluid water in the –(CH2)3CH3, –(CH2)7CH3, and –(CH2)11CH3 nanochannels were 44.10%, 49.72%, and 53.80% of the diffusion coefficients of bulk water, respectively. In the above four wall characteristic models, the diffusion coefficients in the z direction were smaller than those in the other directions. However, with an increase in the silylation degree, the increased self-diffusion coefficient due to the surface effect could basically offset the decreased self-diffusion coefficient owing to the scale effect. In the four nanochannels, when the local diffusion coefficient of fluid water was in the range of 8 Å close to the wall, Dz was greater than Dxy, and beyond the range of 8 Å of the wall, the Dz was smaller than Dxy.

scholarly journals Ein Wasserstoffisotopieeffekt im CuSO4 * 5H2O

1969 ◽  
Vol 24 (10) ◽  
pp. 1502-1511
Author(s):  
Karl Heinzinger
Keyword(s):  
Water Vapor ◽  
Aqueous Solutions ◽  
Separation Factor ◽  
Room Temperature ◽  
Copper Ion ◽  
Hydrogen Isotopes ◽  
Bulk Water ◽  
Water Molecules ◽  
Hydration Water ◽  
Sulfate Solutions

Abstract There are two kinds of water in CuSO4·5H2O differing by their binding in the crystal. The oxygen of four water molecules is bonded to the copper ion, that of the fifth molecule is hydrogen bonded. It is shown that the D/H ratios of these two kinds of water differ by 5.7%, the light isotope being enriched in the water molecules coordinated with the copper ion. The results show that there is no exchange of the hydrogen isotopes during the time needed for dehydration at room temperature which takes several days. The assumption has been confirmed that the water coordinated with the copper ion leaves the crystal first on dehydration at temperatures below 50 °C. Additional measurements of the separation factor for the hydrogen isotopes between water vapor and copper sulfate solutions allow conclusions on the fractionation of the hydrogen isotopes between bulk water and hydration water in aqueous solutions.

c , T-Dependence of the Self Diffusion in Concentrated Aqueous Sucrose Solutions

1994 ◽  
Vol 49 (3-4) ◽  
pp. 258-264 ◽  
Author(s):  
D. Girlich ◽  
H.-D. Lüdemann ◽  
C. Buttersack ◽  
K. Buchholz
Keyword(s):  
Field Gradient ◽  
Concentration Dependence ◽  
Diffusion Coefficients ◽  
The Self ◽  
Water Molecules ◽  
Pulsed Field Gradient Nmr ◽  
Pulsed Field ◽  
Self Diffusion ◽  
Sucrose Solutions ◽  
Wide Range

The self diffusion coefficients D of the water molecules and of sucrose have been determined by the pulsed field gradient NMR technique over a wide range of temperatures and concentrations (cmax: 70% w/w suc.). All temperature dependencies can be fitted to a Vogel- Tammann-Fulcher equation. The isothermic concentration dependence of D for the sucrose is given by a simple exponential concentration dependence

scholarly journals Proton Magnetic Resonance Studies of Water in Slime Mould Plasmodia

1971 ◽  
Vol 24 (3) ◽  
pp. 497 ◽  
Author(s):  
JA Walter ◽  
AB Hope
Keyword(s):  
Relaxation Times ◽  
Bulk Water ◽  
Proton Spin ◽  
Water Molecules ◽  
Signal Pulse ◽  
Cellular Functions ◽  
Slime Mould ◽  
Self Diffusion ◽  
Spin Lattice ◽  
Cytoplasmic Structures

Steady-state and pulse n.m.r. techniques have been applied in a study of water in the cytoplasm of slime mould plasmodia (Ph;ysarum polycephalum). The former method has been used to confirm that the signal detected was from protons in water molecules, and to estimate the fraction of the total water in the sample that was contributing to the observed signal. Pulse techniques have enabled direct measurement of the self-diffusion coefficient D of the bulk water in the cytoplasm, and the proton spin-lattice and spin-spin relaxation times Tl and T2 respectively. The measurements of D can be accounted for if most of the water is in a "free" state, similar to water in a dilute ionic solution, but with a lower value of D due to the obstruction effect of macromolecules and cytoplasmic structures. The values of Tl and T2 indicate that a small "bound" fraction of the water molecules has more restricted motion. The assumption of a two-state model, with exchange of water molecules between "free" and "bound" phases in a time ~ 10-3 sec, yields a representative correlation time T "'" 10-8 sec for the bound fraction. This model is the simplest compatible with all the above results. The underlying assumptions, the extent to which it is likely to be an approximation, and the implications regarding some theories of cellular functions are discussed. Similar results have also been obtained from samples of toad leg muscle, ceils from the meristematic region of pea roots, and from agar and gelatin gels.

Structure and Dynamics of NaCl in Methanol. A Molecular Dynamics Study

1991 ◽  
Vol 46 (10) ◽  
pp. 887-897 ◽  
Author(s):  
D. Marx ◽  
K. Heinzinger ◽  
G. Pálinkás ◽  
I. Bakó
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Nacl Solution ◽  
Geometrical Arrangement ◽  
Self Diffusion ◽  
Site Model ◽  
Structure And Dynamics ◽  
Dynamical Properties

AbstractA recently developed flexible three-site model for methanol was employed to perform a Molecular Dynamics simulation of a 0.6 molal NaCl solution. The ion-methanol and ion-ion potential functions were derived from ab initio calculations. The structural properties of the solution are discussed on the basis of radial and angular distribution functions, the orientation of the methanol molecules, and their geometrical arrangement in the solvation shells of the ions. The dynamical properties of the solution - like self-diffusion coefficients, hindered translations, librations, and internal vibrations of the methanol molecules - are calculated from various autocorrelation functions.

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