scholarly journals Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity

2013 ◽  
Vol 114 (6) ◽  
pp. 064307 ◽  
Author(s):  
Jin-Wu Jiang ◽  
Harold S. Park ◽  
Timon Rabczuk
Keyword(s):  
Mechanical Properties ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Single Layer ◽  
Molybdenum Disulphide ◽  
Dynamics Simulations

Thermal conductivity of two-dimensional BC3: a comparative study with two-dimensional C3N

2019 ◽  
Vol 21 (24) ◽  
pp. 12977-12985 ◽  
Author(s):  
Jieren Song ◽  
Zhonghai Xu ◽  
Xiaodong He ◽  
Yujiao Bai ◽  
Linlin Miao ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Comparative Study ◽  
Molecular Dynamics Simulations ◽  
Environmental Temperature ◽  
Single Layer ◽  
Two Dimensional ◽  
Vacancy Defects ◽  
Dynamics Simulations ◽  
External Strain

The thermal conductivities of single-layer BC3 (SLBC) sheets and their responses to environmental temperature, vacancy defects and external strain have been studied and compared with those of single-layer C3N (SLCN) sheets by molecular dynamics simulations.

scholarly journals Ballistic Heat Transport in Nanocomposite: The Role of the Shape and Interconnection of Nanoinclusions

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1982
Author(s):  
Paul Desmarchelier ◽  
Alice Carré ◽  
Konstantinos Termentzidis ◽  
Anne Tanguy
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Path ◽  
Mean Free Path ◽  
Strong Increase ◽  
Moderate Increase ◽  
Energy Propagation ◽  
The Mean ◽  
Dynamics Simulations

In this article, the effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using molecular dynamics simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an interconnected mesh of nanowires. Wave-packet simulations scanning different polarizations and frequencies reveal that the interconnection of the nanoinclusions at constant volume fraction induces a strong increase of the mean free path of high frequency phonons, but does not affect the energy diffusivity. The mean free path and energy diffusivity are then used to estimate the thermal conductivity, showing an enhancement of the effective thermal conductivity due to the existence of crystalline structural interconnections. This enhancement is dominated by the ballistic transport of phonons. Equilibrium molecular dynamics simulations confirm the tendency, although less markedly. This leads to the observation that coherent energy propagation with a moderate increase of the thermal conductivity is possible. These findings could be useful for energy harvesting applications, thermal management or for mechanical information processing.

A Molecular Dynamics Study of Thermal Conductivity in Nanocomposites via the Phonon Wave Packet Method

2009 ◽  
Author(s):  
Zhiting Tian ◽  
Sang Kim ◽  
Ying Sun ◽  
Bruce White
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Wave Packet ◽  
Molecular Dynamics Simulations ◽  
Phonon Scattering ◽  
Flow Direction ◽  
Normal Incidence ◽  
Material Interfaces ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations

The phonon wave packet technique is used in conjunction with the molecular dynamics simulations to directly observe phonon scattering at material interfaces. The phonon transmission coefficient of nanocomposites is examined as a function of the defect size, thin film thickness, orientation of interface to the heat flow direction. To generalize the results based on phonons in a narrow frequency range and at normal incidence, the effective thermal conductivity of the same nanocomposite structure is calculated using non-equilibrium molecular dynamics simulations for model nanocomposites formed by two mass-mismatched Ar-like solids and heterogeneous Si-SiCO2 systems. The results are compared with the modified effective medium formulation for nanocomposites.

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