scholarly journals Molecular dynamics simulations vs field-cycling NMR relaxometry: Structural relaxation mechanisms in the glass-former glycerol revisited

2021 ◽  
Vol 154 (12) ◽  
pp. 124503
Author(s):  
M. Becher ◽  
T. Wohlfromm ◽  
E. A. Rössler ◽  
M. Vogel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Relaxation ◽  
Nmr Relaxometry ◽  
Field Cycling ◽  
Dynamics Simulations

Effects of electrospray mechanisms and structural relaxation on polylactide ion conformations in the gas phase: insights from ion mobility spectrometry and molecular dynamics simulations

2020 ◽  
Vol 22 (7) ◽  
pp. 4193-4204 ◽  
Author(s):  
Quentin Duez ◽  
Haidy Metwally ◽  
Sébastien Hoyas ◽  
Vincent Lemaur ◽  
Jérôme Cornil ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Ion Mobility Spectrometry ◽  
Ion Mobility ◽  
Structural Relaxation ◽  
Structural Features ◽  
Formation Mechanisms ◽  
Dynamics Simulations

Gas-phase polymer ions may retain structural features associated with their electrospray formation mechanisms.

scholarly journals Nanoindentation of Nanoglasses Tested by Molecular Dynamics Simulations: Influence of Structural Relaxation and Chemical Segregation on the Mechanical Response

2021 ◽  
Vol 8 ◽  
Author(s):  
Omar Adjaoud ◽  
Karsten Albe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Relaxation ◽  
Mechanical Response ◽  
Shear Bands ◽  
Effective Elastic Modulus ◽  
Homogeneous Deformation ◽  
Long Time ◽  
Chemical Segregation ◽  
Dynamics Simulations

We present molecular dynamics simulations of nanoindentation in order to investigate the effects of segregation and structural relaxation on the mechanical properties of Cu64Zr36 nanoglasses prepared by particle consolidation and long-time annealing. Our analysis of load-displacement curves shows that the effective elastic modulus of nanoglasses is lower than that of their homogeneous metallic glass counterpart. This is mainly because of the defective short-range order present in the glass-glass interface, but to a lesser extend due to chemical inhomogeneities. Structural relaxation obtained by long-time annealing (500 ns) at 0.8 Tg leads to a shift from a homogeneous deformation to a mix of homogeneous deformation and shear bands. The obtained hardness values of annealed nanoglass are comparable to those of homogenous glass samples, but significantly higher as compared to juvenile as-prepared nanoglass samples. The results are discussed in the context of recent nanonindentation experiments.

Chain-Length Dependence of Polymer Dynamics: A Comparison of Results from Molecular Dynamics Simulations and Field-Cycling 1H NMR

2013 ◽  
Vol 46 (19) ◽  
pp. 7805-7811 ◽  
Author(s):  
André Bormuth ◽  
Marius Hofmann ◽  
Patrick Henritzi ◽  
Michael Vogel ◽  
Ernst A. Rössler
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Length ◽  
1H Nmr ◽  
Polymer Dynamics ◽  
Length Dependence ◽  
Comparison Of Results ◽  
Field Cycling ◽  
Dynamics Simulations
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