scholarly journals Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential

2017 ◽  
Vol 121 (49) ◽  
pp. 27437-27444 ◽  
Author(s):  
Sergio Pérez-Conesa ◽  
José M. Martínez ◽  
Enrique Sánchez Marcos
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Diffusion Mechanism ◽  
Montmorillonite Clay ◽  
And Diffusion

Molecular Dynamics Simulation of Al2O3-SiC Interface

2011 ◽  
Vol 697-698 ◽  
pp. 192-197 ◽  
Author(s):  
Ting Ting Zhou ◽  
Chuan Zhen Huang ◽  
Han Lian Liu ◽  
Bin Zou ◽  
Hong Tao Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Energy ◽  
Diffusion Coefficients ◽  
Diffusion Mechanism ◽  
Dynamics Simulation ◽  
Interface Model ◽  
Relationship Of ◽  
The Relationship ◽  
And Diffusion

The interfacial energy and diffusion phenomenon of the Al2O3(012)-SiC (011) interface model are studied based on molecular dynamics. The interfacial energy increases firstly until reaches its maximum 0.459J/m2at the temperature of 1500K and then decreases. The relationship of diffusion coefficients for each kind of atoms is C>Si>O>Al. Diffusion coefficients of atoms increase at first and then decrease as the temperature goes up. This indicates the diffusion mechanism has been changed during the temperature rising process.

Atomic packing and diffusion in Fe85Si2B9P4 amorphous alloy analyzed by ab initio molecular dynamics simulation

2015 ◽  
Vol 117 (17) ◽  
pp. 17B705 ◽  
Author(s):  
Yaocen Wang ◽  
Akira Takeuchi ◽  
Akihiro Makino ◽  
Yunye Liang ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Alloy ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Atomic Packing ◽  
And Diffusion

Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation

2017 ◽  
Vol 19 (31) ◽  
pp. 20551-20558 ◽  
Author(s):  
Raúl Guerrero-Avilés ◽  
Walter Orellana
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Hydrated Ions ◽  
And Diffusion

The energetics and diffusion of water molecules and hydrated ions (Na+, Cl−) passing through nanopores in graphene are addressed by dispersion-corrected density functional theory calculations and ab initio molecular dynamics (MD) simulations.

The Diffusion Isotope Effect and Diffusion Mechanism in Liquid Cu-Ag and Cu-Ni Alloys

2021 ◽  
Vol 413 ◽  
pp. 136-145
Author(s):  
Ujjal Sarder ◽  
Tumpa R. Paul ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Isotope Effect ◽  
Composition Dependence ◽  
Diffusion Mechanism ◽  
Liquid Alloys ◽  
Ni Alloys ◽  
Effect Parameter ◽  
Dynamics Simulations ◽  
And Diffusion

In this paper, the diffusion isotope effect and diffusion mechanism are investigated by means of molecular dynamics simulations in two liquid alloys, Ni-Ag and Ni-Cu. The values for the diffusion isotope effect parameter allow for the estimate of the number of atoms which are moving cooperatively in a basic diffusion event as experienced by a given atomic species. It is shown that the composition dependence of ND is typically very small. However, the temperature dependence of this parameter is much more pronounced. In addition, it is shown that, on average, in these alloys and temperatures considered, ND is limited to the range: 5<ND<17. This is consistent with results of molecular dynamics simulations on the average coordination number calculations. This would suggest that, together with a given atom, depending on temperature, the neighbouring atoms are all involved in the basic diffusion event.

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