The temperature and oxygen vacancy effects on the diffusion coefficient and ionic conductivity in ferroelectric BaTiO3 nanowires; A molecular dynamics study

2018 ◽  
Vol 82 ◽  
pp. 153-158 ◽  
Author(s):  
Mehran Gholipour Shahraki ◽  
Saeed Ghorbanali
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Ionic Conductivity ◽  
Oxygen Vacancy

Characterization of New Ionically Conducting Peo-Based Networks by Diffusion, Elasticity Modulus and Ionic Conductivity Measurements

1992 ◽  
Vol 293 ◽  
Author(s):  
Herve Cheradame ◽  
F. Desbat ◽  
P. Mercier-Niddam ◽  
S. Boileau
Keyword(s):  
Diffusion Coefficient ◽  
Ionic Conductivity ◽  
Elasticity Modulus ◽  
Sol Gel ◽  
Cation Transport ◽  
Lithium Cation ◽  
Conductivity Measurements ◽  
Conducting Materials ◽  
Diffusion Studies

AbstractIonically conducting materials containing PEO were prepared from telechelic di(methyl-diethoxy-silane) PEO, synthesized by the hydrosilylation of telechelic diallyl-PEO with methyldiethoxysilane. The network is obtained by the usual sol-gel chemistry. Then, it is filled with LiClO4 by diffusion of the salt and further drying. A comparison is made with the same kind of materials crosslinked using urethane chemistry. Diffusion studies show that the diffusion coefficient of solvent is similar for both types of materials, whilst the ionic conductivity is higher for the networks crosslinked with siloxane bonds. An experiment of diffusion of LiClO4 without solvent showed that this salt has a diffusion coefficient of the order of 2.10-8 cm2.sec-1 at 34°C. The conductivity calculated from this determination is compatible with the mechanism of lithium cation transport by the diffusion of salt molecules. Elasticity modulus measurements show that the salt aggregates are essentially located within the crosslinks at low concentration, but also in the PEO chains for salt concentrations higher than 1 mol/l.

Momentum Removal to Obtain the Position-Dependent Diffusion Constant in Constrained Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Kazushi Fujimoto ◽  
Tetsuro Nagai ◽  
Tsuyoshi Yamaguchi
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Mass Velocity ◽  
Center Of Mass ◽  
Heterogeneous Systems ◽  
Diffusion Constant ◽  
Dynamics Simulation ◽  
Coulombic Interaction ◽  
Ewald Method ◽  
Theoretical Predictions

<div>The position-dependent diffusion coefficient along with free energy profile are important parameters needed to study mass transport in heterogeneous systems such as biological and polymer membranes, and molecular dynamics (MD) calculation is a popular tool to obtain them. Among many methodologies, the Marrink-Berendsen (MB) method is often employed to calculate the position-dependent diffusion coefficient, in which the autocorrelation function of the force on a fixed molecule is related to the friction on the molecule. However, the diffusion coefficient is shown to be affected by the period of the removal of the center-of-mass velocity, which is necessary when performing MD calculations using the Ewald method for Coulombic interaction. We have clarified theoretically in this study how this operation affects the diffusion coefficient calculated by the MB method, and the theoretical predictions are proven by MD calculations. Therefore, we succeeded in providing guidance on how to select an appropriate the period of the removal of the center-of-mass velocity in estimating the position-dependent diffusion coefficient by the MB method. This guideline is applicable also to the Woolf-Roux method.</div>

Molecular Dynamics Simulation Study of the Effect of Ni, Fe, Cu on Cryolite Molten Salt System 78% Na3AlF6-9.5%AlF3-5.0%CaF2-7.5%-Al2O3

2021 ◽  
Vol 1026 ◽  
pp. 39-48
Author(s):  
Han Bing He ◽  
Yu Si Wang ◽  
Ze Xiang Luo ◽  
Jing Zeng
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molten Salt ◽  
Diffusion Mechanism ◽  
Research Work ◽  
Dynamics Simulation ◽  
Salt System ◽  
Electrolyte System ◽  
Aluminum Composite ◽  
Molten Salt System

The effect of different additives Ni, Fe, Cu on the structure and properties of electrolyte system 78% Na3AlF6- -9.5%AlF3-5.0%CaF2-7.5%Al2O3 at 1200K and 1.01Mpa was studied by molecular dynamics method. The radial distribution function, coordination number, diffusion coefficient, conductivity, and viscosity of the system were discussed in detail. The results demonstrated that the order of the self-diffusion coefficient of ions in the electrolyte system is: Na+ > F- > O2- > Ca2+ >Al3+. The addition of Ni and Fe connected the free aluminum composite ion groups in the system through fluorine bridges, which enhanced the interaction between Al3+ and Al3+. The addition of Cu weakened the interaction between Al3 + and Al3+ and the F-. The interaction between Al3+ and Na+, [AlF7]4- ionic groups might appeared in the melt system. After adding NiO, Fe2O3, and Cu, the electrical conductivity of the system increased, and the viscosity decreased. The research work revealed the influence of Ni, Fe, Cu on the ion existence form, mobility, inter-ion interaction and diffusion mechanism of cryolite molten salt system, which has important guiding significance for aluminum electrolysis production.

scholarly journals Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

2018 ◽  
Vol 8 (10) ◽  
pp. 1874 ◽  
Author(s):  
Jie Wu ◽  
Jia Wang ◽  
Haiou Ni ◽  
Guimin Lu ◽  
Jianguo Yu
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Shear Viscosity ◽  
Ion Pairs ◽  
Liquid Structure ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Molten Chloride ◽  
Ion Clusters ◽  
Self Diffusion

Molten chloride salts are the main components in liquid metal batteries, high-temperature heat storage materials, heat transfer mediums, and metal electrolytes. In this paper, interest is centered on the influence of the LiCl component and temperature on the local structure and transport properties of the molten LiCl-NaCl-KCl system over the temperature range of 900 K to 1200 K. The liquid structure and properties have been studied across the full composition range by molecular dynamics (MD) simulation of a sufficient length to collect reliable values, such as the partial radial distribution function, angular distribution functions, coordination numbers distribution, density, self-diffusion coefficient, ionic conductivity, and shear viscosity. Densities obtained from simulations were underestimated by an average 5.7% of the experimental values. Shear viscosities and ionic conductivity were in good agreement with the experimental data. The association of all ion pairs (except for Li-Li and Cl-Cl) was weakened by an increasing LiCl concentration. Ion clusters were formed in liquids with increasing temperatures. The self-diffusion coefficients and ionic conductivity showed positive dependences on both LiCl concentration and temperature, however, the shear viscosity was the opposite. By analyzing the hydrodynamic radii of each ion and the coordination stability of cation-anion pairs, it was speculated that ion clusters could be the cation-anion coordinated structure and affected the macro properties.

Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics

2016 ◽  
Vol 2 (1) ◽  
pp. 250-255 ◽  
Author(s):  
Joel B. Varley ◽  
Kyoung Kweon ◽  
Prateek Mehta ◽  
Patrick Shea ◽  
Tae Wook Heo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Ab Initio ◽  
Solid Electrolytes ◽  
Ab Initio Molecular Dynamics
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