scholarly journals Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

Electronics ◽  
2015 ◽  
Vol 4 (4) ◽  
pp. 1109-1124 ◽  
Author(s):  
Asir Khan ◽  
Ishtiaque Navid ◽  
Maliha Noshin ◽  
H. Uddin ◽  
Fahim Hossain ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Comparative Study ◽  
Simulation Study ◽  
Md Simulation ◽  
Graphene Nanoribbon

scholarly journals Impact of vacancies on the thermal conductivity of graphene nanoribbons: A molecular dynamics simulation study

AIP Advances ◽  
2017 ◽  
Vol 7 (1) ◽  
pp. 015112 ◽  
Author(s):  
Maliha Noshin ◽  
Asir Intisar Khan ◽  
Ishtiaque Ahmed Navid ◽  
H. M. Ahsan Uddin ◽  
Samia Subrina
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Graphene Nanoribbons ◽  
Dynamics Simulation

Atomistic Level Molecular Dynamics Analysis and its Integrity in the Interim of Irradiation

2021 ◽  
Vol 318 ◽  
pp. 39-47
Author(s):  
Ahli K.D. Willie ◽  
Hong Tao Zhao ◽  
M. Annor-Nyarko
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Mixed Oxide ◽  
Md Simulation ◽  
Lattice Thermal Conductivity ◽  
Gas Diffusion ◽  
Mixed Oxide Fuel ◽  
Fission Gas ◽  
Increasing Temperature ◽  
End Members

In this work, molecular dynamics (MD) simulation was utilized in relation to access the thermal conductivity of UO2, PuO2 and (U, Pu)O2 in temperature range of 500–3000 K. Diffusion study on mixed oxide (MOX) was also performed to assess the effect of radiation damage by heavy ions at burnup temperatures. Analysis of the lattice thermal conductivity of irradiated MOX to its microstructure was carried out to enhance the irradiation defects with how high burnup hinders fuel properties and its pellet-cladding interaction. Fission gas diffusion as determined was mainly modelled by main diffusion coefficient. Degradation of diffusivity is predicted in MOX as composition deviate from the pure end members. The concentration of residual anion defects is considerably higher than that of cations in all oxides. Depending on the diffusion behavior of the fuel lattice, there was decrease in the ratio of anion to cation defects with increasing temperature. Besides, the modern mixed oxide fuel releases fission gas compared to that of UO2 fuel at moderate burnups.

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 Molecular Dynamics Simulation-Based Study on Enhancing Thermal Properties of Graphene-Reinforced Thermoplastic Polyurethane Nanocomposite for Heat Exchanger Materials

2020 ◽  
Author(s):  
Animesh Talapatra ◽  
Debasis Datta
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Glass Transition ◽  
Thermal Properties ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Md Simulation ◽  
Thermoplastic Polyurethane ◽  
Simulation Based ◽  
Simulation Results

Molecular dynamics (MD) simulation-based development of heat resistance nanocomposite materials for nanoheat transfer devices (like nanoheat exchanger) and applications have been studied. In this study, MD software (Materials Studio) has been used to know the heat transport behaviors of the graphene-reinforced thermoplastic polyurethane (Gr/TPU) nanocomposite. The effect of graphene weight percentage (wt%) on thermal properties (e.g., glass transition temperature, coefficient of thermal expansion, heat capacity, thermal conductivity, and interface thermal conductance) of Gr/TPU nanocomposites has been studied. Condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field which is incorporated in both amorphous and forcite plus atomistic simulation modules within the software are used for this present study. Layer models have been developed to characterize thermal properties of the Gr/TPU nanocomposites. It is seen from the simulation results that glass transition temperature (Tg) of the Gr/TPU nanocomposites is higher than that of pure TPU. MD simulation results indicate that addition of graphene into TPU matrix enhances thermal conductivity. The present study provides effective guidance and understanding of the thermal mechanism of graphene/TPU nanocomposites for improving their thermal properties. Finally, the revealed enhanced thermal properties of nanocomposites, the interfacial interaction energy, and the free volume of polymer nanocomposites are examined and discussed.

Molecular dynamics simulation study on graphene-nanoribbon-resonators tuned by adjusting axial strain

2013 ◽  
Vol 13 (2) ◽  
pp. 360-365 ◽  
Author(s):  
Oh Kuen Kwon ◽  
Jun Ha Lee ◽  
Jungchul Park ◽  
Ki-Sub Kim ◽  
Jeong Won Kang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Axial Strain ◽  
Graphene Nanoribbon ◽  
Dynamics Simulation
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