Thermal boundary resistance predictions from molecular dynamics simulations and theoretical calculations

2009 ◽  
Vol 80 (16) ◽  
Author(s):  
E. S. Landry ◽  
A. J. H. McGaughey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Theoretical Calculations ◽  
Boundary Resistance ◽  
Thermal Boundary Resistance ◽  
Dynamics Simulations

scholarly journals TRASPORTO DI CALORE ATTRAVERSO UN’INTERFACCIA: UN PROBLEMA CLASSICO RIVISITATO IN CHIAVE MODERNA

2020 ◽  
Author(s):  
Luciano Colombo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Thermodynamics ◽  
Theoretical Framework ◽  
Boundary Resistance ◽  
Interface Temperature ◽  
Thermal Boundary Resistance ◽  
Solid Materials ◽  
Interface Property ◽  
Dynamics Simulations

I describe a set of computational experiments using molecular dynamics simulations, showing that the interface between two solid materials can be described as an autonomous thermodynamical system. By making use of the Gibbs description for such an interface, I discuss a robust nonequilibrium thermodynamics theoretical framework providing information about its corresponding thermal boundary resistance. In particular, I show that the termal resistance of a junction between two pure solid materials can be regarded as an interface property, depending solely on the interface temperature.

scholarly journals Arrested dynamics of the dipolar hard sphere model

Soft Matter ◽  
2020 ◽  
Vol 16 (1) ◽  
pp. 170-190 ◽  
Author(s):  
Luis F. Elizondo-Aguilera ◽  
Ernesto C. Cortés-Morales ◽  
Pablo F. Zubieta Rico ◽  
Magdaleno Medina-Noyola ◽  
Ramón Castañeda-Priego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hard Sphere ◽  
Theoretical Calculations ◽  
Model System ◽  
Hard Sphere Model ◽  
Dipole Potential ◽  
Sphere Model ◽  
Rigid Spheres ◽  
Dynamics Simulations

We report the results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system consisting in N (soft core) rigid spheres interacting through a truncated dipole–dipole potential.

scholarly journals Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing

2021 ◽  
Author(s):  
Yunxiang Lei ◽  
Junfang Yang ◽  
Wenbo Dai ◽  
Yisha Lan ◽  
Jianhui Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Molecular Conformation ◽  
Theoretical Calculations ◽  
Molecular Packing ◽  
Room Temperature Phosphorescence ◽  
Dynamics Simulations

Molecular dynamics simulations were used to simulate the molecular conformation and interaction between hosts and guests. This work provides a new concept for the study of molecular packing for the investigation of the luminescence mechanism.

Theoretical calculations, molecular dynamics simulations and experimental investigation of the adsorption of cadmium(ii) on amidoxime-chelating cellulose

2019 ◽  
Vol 7 (22) ◽  
pp. 13714-13726 ◽  
Author(s):  
Liuchun Zheng ◽  
Shiping Zhang ◽  
Wen Cheng ◽  
Lijuan Zhang ◽  
Peipei Meng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Experimental Investigation ◽  
Molecular Dynamics Simulations ◽  
Theoretical Calculations ◽  
Dynamics Simulations ◽  
Amidoxime Group

Cd(ii) binds more favorably with C–NH2 in the amidoxime group of ACCS than with CN–OH.

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