Temperature Dependence of the Distribution of the First Passage Time:  Results from Discontinuous Molecular Dynamics Simulations of an All-Atom Model of the Second β-Hairpin Fragment of Protein G

2003 ◽  
Vol 125 (20) ◽  
pp. 6300-6305 ◽  
Author(s):  
Yaoqi Zhou ◽  
Chi Zhang ◽  
George Stell ◽  
Jin Wang
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
First Passage Time ◽  
Passage Time ◽  
Protein G ◽  
First Passage ◽  
Atom Model ◽  
Dynamics Simulations

scholarly journals Temperature dependence of fatigue properties of ultrathin copper films: molecular dynamics simulations

2013 ◽  
Vol 62 (10) ◽  
pp. 107103
Author(s):  
Guo Qiao-Neng ◽  
Cao Yi-Gang ◽  
Sun Qiang ◽  
Liu Zhong-Xia ◽  
Jia Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Fatigue Properties ◽  
Copper Films ◽  
Dynamics Simulations

On the Linear Temperature Dependence of Phonon Thermal Boundary Conductance in the Classical Limit

2011 ◽  
Vol 133 (7) ◽  
Author(s):  
John C. Duda ◽  
Pamela M. Norris ◽  
Patrick E. Hopkins
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Classical Limit ◽  
Phonon Transport ◽  
Linear Temperature Dependence ◽  
Linear Temperature ◽  
Thermal Boundary Conductance ◽  
Dynamics Simulations ◽  
Good Agreement

We present a new model for predicting thermal boundary conductance in the classical limit. This model takes a different form than those of the traditionally used mismatch theories in the fact that the temperature dependence of thermal boundary conductance is driven by the phononic scattering mechanisms of the materials comprising the interface as opposed to the heat capacities of those materials. The model developed in this work assumes that a phonon on one side of an interface may not scatter at the interface itself but instead scatter with phonons in the adjacent material via the scattering processes intrinsic in the adjacent material. We find that this model is in good agreement with classical molecular dynamics simulations of phonon transport across a Si/Ge interface.

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