scholarly journals (H, Li)Br and LiOH Solvation Bonding Dynamics: Molecular Nonbond Interactions and Solute Extraordinary Capabilities

2018 ◽  
Vol 122 (3) ◽  
pp. 1228-1238 ◽  
Author(s):  
Chang Q. Sun ◽  
Jiasheng Chen ◽  
Yinyan Gong ◽  
Xi Zhang ◽  
Yongli Huang
Keyword(s):  
Nonbond Interactions

Nonbond interactions between graphene nanosheets and polymers: a computational study

e-Polymers ◽  
2014 ◽  
Vol 14 (3) ◽  
pp. 169-176 ◽  
Author(s):  
Yong-Fang Mo ◽  
Chuan-Lu Yang ◽  
Yan-Fei Xing ◽  
Mei-Shan Wang ◽  
Xiao-Guang Ma
Keyword(s):  
Molecular Dynamics ◽  
Electrostatic Interaction ◽  
Computational Study ◽  
Graphene Nanosheets ◽  
Polymer Chains ◽  
Flexible Polymers ◽  
Graphene Nanosheet ◽  
Dynamics Simulations ◽  
Nonbond Interactions ◽  
Vdw Interaction

AbstractBased on the geometries from molecular dynamics simulations and a package compiled by us, the interactions between graphene nanosheet (GNS) and nine types of flexible polymers have been investigated with force field. Both the van der Waals (vdW) interaction and the electrostatic interaction (EI) for two same polymer chains and between a polymer and a GNS were calculated and compared. The effect of cut-off distance was explored. It was found that the cut-off distance plays a significant role in EI energy, but a less important role in vdW energy when the cut-off distance is over 9.5 Å. The reasonable cut-off distances for EI and vdW interactions for simulation are suggested.

Generalized extended empirical bond-order dependent force fields including nonbond interactions

1999 ◽  
Vol 102 (1-6) ◽  
pp. 346-354 ◽  
Author(s):  
Jianwei Che ◽  
Tahir Çağın ◽  
William A. Goddard III
Keyword(s):  
Bond Order ◽  
Force Fields ◽  
Nonbond Interactions

Nonbond interactions between graphene nanosheets and polymers: a computational study

nano Online ◽  
2016 ◽  
Author(s):  
Yong-Fang Mo ◽  
Chuan-Lu Yang ◽  
Yan-Fei Xing ◽  
Mei-Shan Wang ◽  
Xiao-Guang Ma
Keyword(s):  
Computational Study ◽  
Graphene Nanosheets ◽  
Nonbond Interactions
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