Simulation of the Properties of 1-Ethyl-3-Methyl-Imidazolium Chloride/Chloroaluminate Ionic Liquids: Concentration and Temperature Dependence

2012 ◽  
Vol 457-458 ◽  
pp. 249-252
Author(s):  
Guo Cai Tian ◽  
Ding Wang ◽  
Ya Dong Li
Keyword(s):  
Diffusion Coefficient ◽  
Diffusion Coefficients ◽  
Molar Fraction ◽  
Chemical Properties ◽  
The Self ◽  
Dynamics Simulation ◽  
Imidazolium Chloride ◽  
Self Diffusion ◽  
Conductivity Increase ◽  
Self Diffusion Coefficient

Influences of the molar fractions of AlCl3and temperature on room temperature molten salts 1-ethyl-3-methyl-imidazolium Chloride /Chloroaluminate [Emim]Cl/AlCl3are studied by molecular dynamics simulation. The physical and chemical properties such as density, diffusion coefficients, viscosity, conductivity of [Emim]Cl/AlCl3with different molar fraction of AlCl3are calculated. The density is obtained as 1.1744g/cm3for [Emim]Cl, which agree well with the experimental value (1.186g/cm3). It was shown that the density and conductivity increase, whereas the viscosity decreases with the increasing of molar fraction of AlCl3. The self-diffusion coefficients of [Emim]+, Cl-and AlCl3increases and the changes of self-diffusion coefficient of AlCl3is the biggest as to molar fraction increase. It is shown that the conductivity, the self-diffusion coefficient of particles all increase, and the changes of AlCl3is the biggest with the increasing of temperature, whereas the density and viscosity reduce.

Molecular Dynamics Simulation of Effects of NH4Cl on the Properties of Lewis Acidic 1-Ethyl-3-Methyl-Imidazolium Chloride/Chloroaluminate Molten Salts

2013 ◽  
Vol 791-793 ◽  
pp. 183-186
Author(s):  
Guo Cai Tian ◽  
Ya Dong Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molten Salts ◽  
Molar Fraction ◽  
Chemical Properties ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Imidazolium Chloride ◽  
Self Diffusion ◽  
Self Diffusion Coefficient

Molecular dynamics simulation method is used to study the effect of NH4Cl on the properties of Lewis acidic 1-ethyl-3-methyl-imidazolium chloride/chloroaluminate molten salts (molar ratio1:2) at the 300K. The dynamics and physical chemical properties such as diffusion coefficients, viscosity, conductivity of Lewis acidic [EmiCl/AlCl3(molar ratio1:2) with different molar fraction of NH4Cl are calculated. It is shown that the density increases firstly and reduces afterward, the conductivity decreases and viscosity increases with increasing of NH4Cl content. The self-diffusion coefficient of [Emi+, NH4+, Cl-and AlCl3reduces, and the trend to AlCl3self-diffusion is the most obvious.

Simulation of the Structure and Properties of Room Temperature Molten Salts 1-Ethyl-3-Methyl-Imidazolium Chloride/Chloroaluminate

2012 ◽  
Vol 430-432 ◽  
pp. 547-550 ◽  
Author(s):  
Guo Cai Tian ◽  
Ding Wang ◽  
Ya Dong Li
Keyword(s):  
Diffusion Coefficients ◽  
Molten Salts ◽  
Room Temperature ◽  
Molar Fraction ◽  
Chemical Properties ◽  
Simulation Method ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Imidazolium Chloride ◽  
Self Diffusion

Molecular dynamics simulation method is used to study the [Emim]Cl ionic liquid at the 300K. The density is obtained as 1.1744g/cm3 which agree well with the experimental value (1.186g/cm3) and the relative deviation is only 0.9%. The microstructure, dynamics, and physical chemical properties such as radial distribution functions, diffusion coefficients, viscosity, conductivity of room temperature molten salts [Emim]Cl/AlCl3 with different molar fraction of AlCl3 are calculated. It is shown that the density and electrical conductivity increase, whereas the viscosity decreases with the increasing of molar fraction of AlCl3. The self-diffusion coefficients of [Emim]+, Cl- and AlCl3 increases and the changes of self-diffusion coefficient of AlCl3 is the biggest as to molar fraction increase.

Self-Diffusion in Molten Lithium Nitrate

1992 ◽  
Vol 47 (10) ◽  
pp. 1047-1050 ◽  
Author(s):  
C. Herdlicka ◽  
J. Richter ◽  
M. D. Zeidler
Keyword(s):  
Diffusion Coefficient ◽  
Diffusion Coefficients ◽  
Spin Echo ◽  
The Self ◽  
Lithium Nitrate ◽  
Equimolar Ratio ◽  
Self Diffusion ◽  
Field Gradients ◽  
Molten Lithium ◽  
Self Diffusion Coefficient

AbstractSelf-diffusion coefficients of 7Li+ ions have been measured in molten LiNO3 with several compositions of 6Li+ and 7Li+ over a temperature range from 537 to 615 K. The NMR spin-echo method with pulsed field gradients was applied. It was found that the self-diffusion coefficient depends on the isotopic composition and shows a maximum at equimolar ratio. At temperatures above 600 K this behaviour disappears.

Self Diffusion in Liquid Titanium: Quasielastic Neutron Scattering and Molecular Dynamics Simulation

2009 ◽  
Vol 289-292 ◽  
pp. 609-614 ◽  
Author(s):  
Andreas Meyer ◽  
Jürgen Horbach ◽  
O. Heinen ◽  
Dirk Holland-Moritz ◽  
T. Unruh
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Neutron Scattering ◽  
The Self ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Quasielastic Neutron ◽  
Liquid Titanium ◽  
Quasielastic Neutron Scattering ◽  
Self Diffusion Coefficient

Self diffusion in liquid titanium was measured at 2000K by quasielastic neutron scattering (QNS) in combination with container less processing via electromagnetic levitation. At small wavenumbers q the quasielastic signal is dominated by incoherent scattering. Up to about 1.2 °A−1 the width of the quasielastic line exhibits a q2 dependence as expected for long range atomic transport, thus allowing to measure the self diffusion coefficient DTi. As a result the value DTi = (5.3± 0.2)× 10−9 m2s−1 was obtained.With a molecular dynamics (MD) computer simulation using an embedded atom model (EAM) for Ti, the self diffusion coefficient is determined from the mean square displacement as well as from the decay of the incoherent intermediate scattering function at different q. By comparing both methods, we show that the hydrodynamic prediction of a q2 dependence indeed extends up to about 1.2 °A−1. Since this result does not depend significantly on the details of the interatomic potential, our findings show that accurate values of self diffusion coefficients in liquid metals can be measured by QNS on an absolute scale.

Self-Diffusion of Sodium, Chloride and Iodide Ions in Acetonitrile-Water Mixtures

1987 ◽  
Vol 42 (9) ◽  
pp. 1014-1016 ◽  
Author(s):  
E. Hawlicka
Keyword(s):  
Diffusion Coefficient ◽  
Sodium Chloride ◽  
Diffusion Coefficients ◽  
Preferential Solvation ◽  
Solvent Composition ◽  
The Self ◽  
Sodium Ions ◽  
Iodide Ions ◽  
Self Diffusion ◽  
Self Diffusion Coefficient

The self-diffusion coefficient of sodium, chloride and iodide ions in acetonitrile-water mixtures at 25.0 ± 0.05 °C has been measured in dependence on the salt molarity in the range 1.0 ·10-4 1.0 ·10-2 mol/dm3. The ionic self-diffusion coefficients in infinitely diluted solutions have been computed. The influence of the solvent composition on the solvation of the ions is discussed. Preferential solvation of the ions by acetonitrile above 15m ol% of acetonitrile has been found. An effect of the sodium ions on the formation of acetonitrile globules is postulated.

scholarly journals Molecular dynamics study of diffusion of xenon in water at different temperatures

2018 ◽  
Vol 16 (2) ◽  
Author(s):  
Niraj Kumar ◽  
Narayan Prasad Adhikari
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Structural Properties ◽  
The Self ◽  
Dynamics Simulation ◽  
Velocity Autocorrelation Function ◽  
Arrhenius Behavior ◽  
Self Diffusion ◽  
Different Temperatures ◽  
Self Diffusion Coefficient

Molecular Dynamics simulation was performed using 2 xenon atoms as solute and 300 water molecules as solvent. We have studied the structural properties as well as transport property. As structural properties, we have determined the radial distribution function (RDF) of xenon-xenon, xenon-water, and water-water interactions. Study of RDF of xenon-xenon and oxygen-oxygen interactions of water shows that there is hydrophobic behavior of xenon in the presence of water. We have studied the self diffusion coefficient of xenon, water, and mutual diffusion coefficients of xenon in water. The self diffusion coefficient of xenon was estimated using both mean-squared displacement (MSD) and velocity autocorrelation function (VACF), while only MSD was used for water. The temperature dependence of the diffusion coefficient of xenon and water were found to follow the Arrhenius behavior. The activation energies obtained are 12.156 KJ/mole with MSD and 14.617 KJ/mole with VACF in the temperature range taken in this study.

SELF-DIFFUSION OF RUBIDIUM AS INFLUENCED BY SOIL MOISTURE TENSION

1963 ◽  
Vol 43 (1) ◽  
pp. 44-51 ◽  
Author(s):  
A. S. Patil ◽  
K. M. King ◽  
M. H. Miller
Keyword(s):  
Diffusion Coefficient ◽  
Soil Moisture ◽  
Diffusion Coefficients ◽  
The Self ◽  
Self Diffusion ◽  
Steady State Method ◽  
Loam Soil ◽  
Time Periods ◽  
Self Diffusion Coefficient

A non steady-state method was used for the laboratory determination of the self-diffusion coefficient of rubidium in loam soil at soil moisture tensions of.16, 1.17, and 15 atmospheres. Soil volumes (half-cells) 1.0 centimeter long and 2.5 centimeters in diameter, containing rubidium labelled with Rb86, were placed in contact with similar but unlabelled half-cells. After varying time periods, the half-cells were separated and extracted with 1N NH4Ac, and the transfer of Rb86 determined.The diffusion followed the simple theory. The self-diffusion coefficients for rubidium at 25 °C. were as follows: 16 × 10−4 cm.2/hr. at 0.16 atm.; 4.9 × 10−4 cm.2/hr. at 1.17 atm.; 2.3 × 10−4 cm.2/hr. at 15 atm. In free solution, the self-diffusion coefficient is 7.2 × 10−2 cm.2/hr.

Effect of moisture content and soil type on self diffusion of 86Rb in soils

1963 ◽  
Vol 60 (2) ◽  
pp. 239-244 ◽  
Author(s):  
I. J. Graham-Bryce
Keyword(s):  
Diffusion Coefficient ◽  
Moisture Content ◽  
Diffusion Coefficients ◽  
Pore Space ◽  
Considerable Effect ◽  
The Self ◽  
Self Diffusion ◽  
Moisture Contents ◽  
Wide Range ◽  
Self Diffusion Coefficient

Self-diffusion coefficients (D) for Rb+ have been measured in a heteroionic Lower Greensand soil over a wide range of moisture contents at three different compactions. The moisture content is shown to have a considerable effect on the value of the self-diffusion coefficient, a rapid rise in the value of D taking place between 5 and 10% moisture content. It is shown that this effect is not simply due to the increased volume of water-filled pore space at higher moisture contents, and other possible factors which could influence the shape of the diffusion coefficient/moisture content curve are discussed. Diffusion coefficients for Rb+ in eight other soils at pF 2 are also reported, but no simple correlation with any of several soil properties measured could be found. A value of 1·0 × 10−7cm2/sec. would seem to be a reasonable generalization for the self-diffusion coefficient of Rb+ in moist calcium-dominated soils.

Sign in / Sign up

Export Citation Format

Share Document