Diffusion behavior in a liquid-liquid interfacial crystallization by molecular dynamics simulations

2009 ◽  
Vol 131 (17) ◽  
pp. 174707 ◽  
Author(s):  
Akira Kitayama ◽  
Shinya Yamanaka ◽  
Kazunori Kadota ◽  
Atsuko Shimosaka ◽  
Yoshiyuki Shirakawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Behavior ◽  
Dynamics Simulations

Diffusion Behavior of Methanol Molecules Confined in Cross-Linked Phenolic Resins Studied Using Neutron Scattering and Molecular Dynamics Simulations

2018 ◽  
Vol 51 (16) ◽  
pp. 6334-6343 ◽  
Author(s):  
Yasuyuki Shudo ◽  
Atsushi Izumi ◽  
Katsumi Hagita ◽  
Takeshi Yamada ◽  
Kaoru Shibata ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Phenolic Resins ◽  
Diffusion Behavior ◽  
Dynamics Simulations

Diffusion behavior of hydrogen isotopes in tungsten revisited by molecular dynamics simulations

2018 ◽  
Vol 27 (7) ◽  
pp. 073103 ◽  
Author(s):  
Mingjie Qiu ◽  
Lei Zhai ◽  
Jiechao Cui ◽  
Baoqin Fu ◽  
Min Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Isotopes ◽  
Diffusion Behavior ◽  
Dynamics Simulations

Molecular Dynamics Study of Diffusion Behavior in Amorphous Silica with Hydroxyl Group

2008 ◽  
Vol 368-372 ◽  
pp. 1677-1679
Author(s):  
Fan Wei Zhang ◽  
Qui Ang Zhu ◽  
Yuan Fa Ding ◽  
Yue Zhang ◽  
Da Hai Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Hydroxyl Group ◽  
Theoretical Interpretation ◽  
Hydroxyl Groups ◽  
Diffusion Behavior ◽  
Self Diffusion ◽  
Initial Charge ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to research the diffusion behavior of amorphous silica with hydroxyl group. Muliken analysis is employed for the determination of initial charge status of simulated systems with various hydroxyl contents. Modified BKS potentials for the interactions between introduced hydroxyl groups and other atoms, are adopted in the present molecular dynamics simulations. Short-range atomic arrangement and self diffusion coefficients of hydroxyl-doped amorphous silica systems are calculated and hereafter compared with those of pure amorphous silica. The calculation results suggest that the doped hydroxyl groups play an important role for the mobility of atoms within the system, which can be employed to the theoretical interpretation of the oxidation process of the ceramics such as silicon nitride.

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