Phase behavior of polymer–nanorod composites: A comparative study using PRISM theory and molecular dynamics simulations

2021 ◽  
Vol 154 (12) ◽  
pp. 124903
Author(s):  
Umashankar Erigi ◽  
Umesh Dhumal ◽  
Mukta Tripathy
Keyword(s):  
Molecular Dynamics ◽  
Comparative Study ◽  
Molecular Dynamics Simulations ◽  
Phase Behavior ◽  
Dynamics Simulations

Thermal conductivity of two-dimensional BC3: a comparative study with two-dimensional C3N

2019 ◽  
Vol 21 (24) ◽  
pp. 12977-12985 ◽  
Author(s):  
Jieren Song ◽  
Zhonghai Xu ◽  
Xiaodong He ◽  
Yujiao Bai ◽  
Linlin Miao ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Comparative Study ◽  
Molecular Dynamics Simulations ◽  
Environmental Temperature ◽  
Single Layer ◽  
Two Dimensional ◽  
Vacancy Defects ◽  
Dynamics Simulations ◽  
External Strain

The thermal conductivities of single-layer BC3 (SLBC) sheets and their responses to environmental temperature, vacancy defects and external strain have been studied and compared with those of single-layer C3N (SLCN) sheets by molecular dynamics simulations.

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