scholarly journals Molecular Rotational Dynamics in Mixed CH4–CO2 Hydrates: Insights from Molecular Dynamics Simulations

2019 ◽  
Vol 123 (43) ◽  
pp. 26251-26262
Author(s):  
Bernadette R. Cladek ◽  
S. Michelle Everett ◽  
Marshall T. McDonnell ◽  
Matthew G. Tucker ◽  
David J. Keffer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rotational Dynamics ◽  
Dynamics Simulations

Fullerene rotational dynamics generate disordered configurations that suppress thermal conductivity in superatomic crystals

2020 ◽  
Vol 5 (11) ◽  
pp. 1524-1529
Author(s):  
Qi Liang ◽  
Matthew Bartnof ◽  
Ya-Ling He ◽  
Jonathan A. Malen ◽  
Alan J. H. McGaughey
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Orientational Order ◽  
Rotational Dynamics ◽  
Dynamics Simulations

We perform the first-ever molecular dynamics simulations of superatomic crystals (SACs), from which we precisely link orientational order and thermal conductivity by directly observing the rotational dynamics.

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