scholarly journals A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloy

2019 ◽  
Vol 21 (9) ◽  
pp. 5158-5164
Author(s):  
Tom Ichibha ◽  
Genki Prayogo ◽  
Kenta Hongo ◽  
Ryo Maezono
Keyword(s):  
Diffusion Coefficient ◽  
Ab Initio ◽  
Self Diffusion ◽  
Ab Initio Modeling ◽  
Cu3sn Phase ◽  
Self Diffusion Coefficient

We present a new scheme for modeling of the ion self-diffusion coefficient.

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 Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Parisa Jahanbakhsh Bonab ◽  
Alireza Rastkar Ebrahimzadeh ◽  
Jaber Jahanbin Sardroodi
Keyword(s):  
Diffusion Coefficient ◽  
Liquid Phase ◽  
Propionic Acid ◽  
Structural Parameters ◽  
Choline Chloride ◽  
Self Diffusion ◽  
Phenyl Propionic Acid ◽  
Donor And Acceptor ◽  
Experimental Values ◽  
Self Diffusion Coefficient

AbstractDeep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate the structure and dynamics of a DES system composed of choline chloride and phenyl propionic acid as a hydrogen bond donor and acceptor, respectively. Dynamical parameters such as mean square displacement, liquid phase self-diffusion coefficient and viscosity are calculated at the pressure of 0.1 MPa and temperatures 293, 321 and 400 K. The system size effect on the self-diffusion coefficient of DES species was also examined. Structural parameters such as liquid phase densities, hydrogen bonds, molecular dipole moment of species, and radial and spatial distribution functions (RDF and SDF) were investigated. The viscosity of the studied system was compared with the experimental values recently reported in the literature. A good agreement was observed between simulated and experimental values. The electrostatic and van der Waals nonbonding interaction energies between species were also evaluated and interpreted in terms of temperature. These investigations could play a vital role in the future development of these designer solvents.

Self-diffusion coefficient of lithium in lithium oxide

1979 ◽  
Vol 87 (2-3) ◽  
pp. 341-344 ◽  
Author(s):  
Y. Oishi ◽  
Y. Kamei ◽  
M. Akiyama ◽  
T. Yanagi
Keyword(s):  
Diffusion Coefficient ◽  
Lithium Oxide ◽  
Self Diffusion ◽  
Self Diffusion Coefficient

Viscosity and self-diffusion coefficient of linear polyethylene

1987 ◽  
Vol 20 (5) ◽  
pp. 1133-1141 ◽  
Author(s):  
D. S. Pearson ◽  
G. Ver Strate ◽  
E. Von Meerwall ◽  
F. C. Schilling
Keyword(s):  
Diffusion Coefficient ◽  
Linear Polyethylene ◽  
Self Diffusion ◽  
Self Diffusion Coefficient

Co2Si, CrSi2, ZrSi2 and TiSi2 Formation Studied by a Radioactive 31Si Marker Technique

1981 ◽  
Vol 10 ◽  
Author(s):  
A. P. Botha ◽  
R. Pretorius
Keyword(s):  
Diffusion Coefficient ◽  
Half Life ◽  
Vacancy Diffusion ◽  
Silicide Formation ◽  
Activity Profile ◽  
Initial Layer ◽  
Self Diffusion ◽  
Silicide Layer ◽  
Self Diffusion Coefficient

Radioactive 31Si (half-life, 2.62 h) was used as a marker to study Co2Si, CrSi2, TiSi2 and ZrSi2 formation. By marking the initial layer of silicide with radioactive silicon atoms and by measuring the activity profile in the silicide layer after further silicide formation, the dominant diffusing species and its mechanism of diffusion during the formation of these silicides could be determined. For Co2Si it was found that cobalt is the diffusing species, while disilicide formation was found to take place by silicon substitutional (vacancy) diffusion, with a high self-diffusion coefficient.

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