Molecular dynamics simulation of microscopic structure and hydrogen bond network of the pristine and phosphoric acid doped polybenzimidazole

Polymer ◽  
2011 ◽  
Vol 52 (3) ◽  
pp. 881-892 ◽  
Author(s):  
Suhua Zhu ◽  
Liuming Yan ◽  
Dongfang Zhang ◽  
Qingxia Feng
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulation ◽  
Phosphoric Acid ◽  
Dynamics Simulation ◽  
Microscopic Structure ◽  
Hydrogen Bond Network ◽  
Bond Network

Development in Mechanics Research of Diamond Coatings/WC Interface Based on Molecular Dynamics Simulation

2014 ◽  
Vol 898 ◽  
pp. 41-46
Author(s):  
Xiao Gang Jian ◽  
Yun Hua Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Adhesive Strength ◽  
Deposition Process ◽  
Dynamics Simulation ◽  
Microscopic Structure ◽  
Diamond Coatings ◽  
Paper Briefly ◽  
Film Substrate ◽  
Important Significance

This paper briefly reviews the overseas and domestic research status of the mechanics of hetero film-substrate interface based on molecular dynamics simulation, on this basis building the accurate model of diamond coatings/WC interface and executing the molecular dynamic simulation, exactly measuring the adhesive strength of the diamond coatings/WC interface, finally exploring the influence of interface scales on the adhesive strength of the diamond coatings/WC interface and verifying the feasibility of studying the microscopic structure by molecular dynamics simulation to characterize the mechanical properties of macrostructure, which has important significance for optimizing deposition process of diamond coatings to improve the adhesive strength of the interface.

Reversible Hydrogen Bond Network Dynamics: Molecular Dynamics Simulations of Calix[4]arene-Catenanes

2011 ◽  
Vol 115 (20) ◽  
pp. 6445-6454 ◽  
Author(s):  
Thomas Schlesier ◽  
Thorsten Metzroth ◽  
Andreas Janshoff ◽  
Jürgen Gauss ◽  
Gregor Diezemann
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Network Dynamics ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Dynamics Simulations
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