Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium

2011 ◽  
Vol 18 (2) ◽  
pp. 533-540 ◽  
Author(s):  
Takahiro Ohkubo ◽  
Koh Kidena ◽  
Naohiko Takimoto ◽  
Akihiro Ohira
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Dynamics Simulations ◽  
Sulfonated Poly

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sachini P. Kadaoluwa Pathirannahalage ◽  
Nastaran Meftahi ◽  
Aaron Elbourne ◽  
Alessia C. G. Weiss ◽  
Chris F. McConville ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Systematic Comparison ◽  
Water Models ◽  
Dynamics Simulations

Simulation study on the structural and dynamic properties of ethanol confined in nanochannels

2020 ◽  
Vol 44 (29) ◽  
pp. 12595-12602
Author(s):  
Xiuting Chen ◽  
Jianzhuo Zhu ◽  
Chao Xu ◽  
Qiuming Peng ◽  
Xingyuan Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Dynamic Properties ◽  
Dynamics Simulations

The structural and dynamic properties of ethanol molecules in nanochannels of various diameters have been studied using molecular dynamics simulations.

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

2018 ◽  
Vol 20 (18) ◽  
pp. 13075-13083 ◽  
Author(s):  
Yasuyuki Yokota ◽  
Hiroo Miyamoto ◽  
Akihito Imanishi ◽  
Jun Takeya ◽  
Kouji Inagaki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductors ◽  
Organic Semiconductor ◽  
Dynamic Properties ◽  
Semiconductor Interfaces ◽  
Dynamics Simulations

Structural and dynamic properties of an ionic liquid are compared on several organic semiconductors.

Molecular Dynamics Study of Molten Lithium Iodide

1991 ◽  
Vol 46 (1-2) ◽  
pp. 155-159 ◽  
Author(s):  
S. Itoh ◽  
M. Konagai ◽  
K. Takahashi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
The Self ◽  
Lithium Iodide ◽  
Pair Potentials ◽  
Molten Lithium ◽  
Dynamics Simulations

AbstractThe structural and dynamic properties of molten lithium iodide are investigated at two pressures (334 MPa at 784 K and 1054 MPa at 915 K), using molecular dynamics simulations with Born- Mayer-Huggins type pair potentials. On increasing the pressure, the local packing of the ions changes from tetrahedral to octahedral, the self-exchange velocity in the coordination shells decreases by a factor of 0.031, DLi by a factor of 0.033 and D1 by a factor of 0.021.

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