Rheology and structural changes of polymer melts via nonequilibrium molecular dynamics

1993 ◽  
Vol 37 (6) ◽  
pp. 1057-1079 ◽  
Author(s):  
Martin Kröger ◽  
Werner Loose ◽  
Siegfried Hess
Keyword(s):  
Molecular Dynamics ◽  
Structural Changes ◽  
Polymer Melts ◽  
Nonequilibrium Molecular Dynamics

On the calculation of transport properties of polymer melts from nonequilibrium molecular dynamics

1997 ◽  
Vol 106 (19) ◽  
pp. 8285-8286 ◽  
Author(s):  
Zhengfang Xu ◽  
Rajesh Khare ◽  
Juan J. de Pablo ◽  
Sangtae Kim
Keyword(s):  
Molecular Dynamics ◽  
Transport Properties ◽  
Polymer Melts ◽  
Nonequilibrium Molecular Dynamics

Computational Diagnostics for Detecting Phase Transitions During Nanoindentation

1992 ◽  
Vol 291 ◽  
Author(s):  
Susanne M. Lee ◽  
Carol G. Hoover ◽  
Jeffrey S. Kallman ◽  
William G. Hoover ◽  
Anthony J. De Groot ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Yield Strength ◽  
Amorphous Silicon ◽  
Diagnostic Tool ◽  
Structural Changes ◽  
Nonequilibrium Molecular Dynamics ◽  
Simulation Results ◽  
Diffraction Patterns ◽  
Dynamics Simulations

ABSTRACTWe study nanoindentation of silicon using nonequilibrium molecular dynamics simulations with up to a million particles. Both crystalline and amorphous silicon samples are considered. We use computational diffraction patterns as a diagnostic tool for detecting phase transitions resulting from structural changes. Simulations of crystalline samples show a transition to the amorphous phase in a region a few atomic layers thick surrounding the lateral faces of the indentor, as has been suggested by experimental results. Our simulation results provide estimates for the yield strength (nanohardness) of silicon for a range of temperatures.

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