scholarly journals Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

2021 ◽  
Author(s):  
Penghua Ying ◽  
Ting Liang ◽  
Yao Du ◽  
Jin Zhang ◽  
Xiaoliang Zeng ◽  
...  
Keyword(s):  
Thermal Transport ◽  
Mean Free Path ◽  
Lithium Storage ◽  
Carbon Allotrope ◽  
Practical Applications ◽  
Carbon Allotropes ◽  
Phonon Property ◽  
Phonon Group Velocity ◽  
Dynamics Simulations ◽  
Thermal Conductivities

The biphenylene network with periodically arranged four-, six-, and eightmembered rings has been successfully synthesized in very recent experiments. This novel two-dimensional (2D) carbon allotrope has potentials in applications of lithium storage and carbon-based circuitry. Understanding the thermal transport properties of biphenylene network is of critical importance for the performance and reliability of its practical applications. To this end, the thermal transport in biphenylene network is comprehensively investigated in this paper with the aid of molecular dynamics simulations together with first-principles calculations. For the sake of comparison, the thermal conductivities of other 2D sp2-hybridized carbon allotropes including graphene and pentaheptite are also investigated using the same method. It is found that the thermal conductivities of biphenylene network and pentaheptite are, respectively, only about one-thirteenth and one-eighth of graphene. Through the analysis of phonon property, mechanical property and electron density distribution, it is demonstrated that the great reduction in the thermal conductivity of biphenylene network and pentaheptite arises from the decline in their structural symmetry, which leads to the decrease of phonon group velocity and the reduction of phonon mean free path.

In-plane thermal transport in black phosphorene/graphene layered heterostructures: a molecular dynamics study

2018 ◽  
Vol 20 (32) ◽  
pp. 21151-21162 ◽  
Author(s):  
Ting Liang ◽  
Ping Zhang ◽  
Peng Yuan ◽  
Siping Zhai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Single Layer ◽  
Black Phosphorene ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium ◽  
Thermal Conductivities

We use non-equilibrium molecular dynamics simulations to study the in-plane thermal conductivities of black phosphorene/graphene heterostructures and single-layer black phosphorene in black phosphorene/graphene heterostructures.

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.

scholarly journals Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

Nano Letters ◽  
2017 ◽  
Vol 17 (10) ◽  
pp. 5919-5924 ◽  
Author(s):  
Zheyong Fan ◽  
Petri Hirvonen ◽  
Luiz Felipe C. Pereira ◽  
Mikko M. Ervasti ◽  
Ken R. Elder ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Large Scale ◽  
Size Scaling ◽  
Dynamics Simulations ◽  
Bimodal Grain Size

scholarly journals Chirality in curved polyaromatic systems

2017 ◽  
Vol 46 (6) ◽  
pp. 1643-1660 ◽  
Author(s):  
Michel Rickhaus ◽  
Marcel Mayor ◽  
Michal Juríček
Keyword(s):  
Gaussian Curvature ◽  
Carbon Allotrope ◽  
Carbon Allotropes ◽  
Negative Gaussian Curvature ◽  
Helical Chirality

Chiral non-planar polyaromatic systems that display zero, positive or negative Gaussian curvature are analysed and their potential to ‘encode’ chirality of larger sp2-carbon allotropes is evaluated. Shown is a hypothetical peanut-shaped carbon allotrope, where helical chirality results from the interplay of various curvature types.

Thermal boundary conductance between Al films and GaN nanowires investigated with molecular dynamics

2014 ◽  
Vol 16 (20) ◽  
pp. 9403-9410 ◽  
Author(s):  
Xiao-wang Zhou ◽  
Reese E. Jones ◽  
Patrick E. Hopkins ◽  
Thomas E. Beechem
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Thermal Boundary Conductance ◽  
Gan Nanowires ◽  
System P ◽  
Dynamics Simulations ◽  
Important System

Using molecular dynamics simulations, we studied the thermal boundary conductance between GaN nanowires and Al films and showed how it may be possible to enhance interfacial thermal transport in this important system.

Uncertainties of Thermal Conductivities From Equilibrium Molecular Dynamics Simulations

2016 ◽  
Author(s):  
Zuyuan Wang ◽  
Xiulin Ruan
Keyword(s):  
Molecular Dynamics ◽  
Correlation Time ◽  
Domain Size ◽  
Material System ◽  
Dynamics Simulations ◽  
Increasing Temperature ◽  
Solid Argon ◽  
Simulation Parameters ◽  
Simulation Time ◽  
Thermal Conductivities

The Green-Kubo method in the framework of equilibrium molecular dynamics (EMD) simulations is an effective method that has been widely used to calculate thermal conductivities of materials. The previous studies focused on the thermal conductivity values or the average values from repetitive simulations. Little research has been done to investigate the uncertainties of the thermal conductivities from EMD simulations. In this paper, we use solid argon as the material system to study the factors influencing the uncertainties of the predicted thermal conductivities. We find that the uncertainties decrease with the total simulation time as (ttotal)−α and increase with correlation time as (tcorre)β, where 0.48 < α, β < 0.52. We also find that the uncertainties decrease with increasing temperature, but the simulation domain size has a negligible effect. We propose some guidelines for selecting appropriate simulation parameters (e.g., the correlation time and total simulation time) to achieve a desired level of uncertainty. This work is potentially useful for future studies on calculating the thermal conductivities of materials using EMD simulations.

Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations

2020 ◽  
Vol 10 (3) ◽  
pp. 506-511 ◽  
Author(s):  
Khaled Almahmoud ◽  
Thiruvillamalai Mahadevan ◽  
Nastaran Barhemmati-Rajab ◽  
Jincheng Du ◽  
Huseyin Bostanci ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Thermal Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Transport Properties ◽  
Dynamics Simulations ◽  
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