scholarly journals Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations

2017 ◽  
Vol 19 (24) ◽  
pp. 15933-15941 ◽  
Author(s):  
Xinyu Wang ◽  
Jingchao Zhang ◽  
Yue Chen ◽  
Paddy K. L. Chan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductor ◽  
Thermal Transport ◽  
Different Temperatures ◽  
Dynamics Simulations

We investigate the thermal transport across graphene and an organic semiconductor at different temperatures, levels of hydrogenation and vacancies.

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

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.

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 ◽  
Image Position

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

2018 ◽  
Vol 20 (18) ◽  
pp. 13075-13083 ◽  
Author(s):  
Yasuyuki Yokota ◽  
Hiroo Miyamoto ◽  
Akihito Imanishi ◽  
Jun Takeya ◽  
Kouji Inagaki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductors ◽  
Organic Semiconductor ◽  
Dynamic Properties ◽  
Semiconductor Interfaces ◽  
Dynamics Simulations

Structural and dynamic properties of an ionic liquid are compared on several organic semiconductors.

Deformation Behaviour of Single Linear Surface Defect Nickel Nanowire at Different Temperatures Studied by Molecular Dynamics Simulations

2020 ◽  
Vol 978 ◽  
pp. 428-435
Author(s):  
Krishna Chaitanya Katakam ◽  
Natraj Yedla
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Surface Defect ◽  
Deformation Behaviour ◽  
Stacking Faults ◽  
Effect Of Temperature ◽  
Dislocation Densities ◽  
Different Temperatures ◽  
Nickel Nanowire ◽  
Dynamics Simulations

The mechanical properties and deformation mechanism of nickel nanowire of dimension 100 Å (x-axis) × 1000 Å (y-axis) × 100 Å (z-axis) containing a single linear surface defect is studied at different temperatures using molecular dynamics simulations. The defect is created by deleting a row of atoms on the surface and is inclined at 25° to the loading axis. The tensile test is carried out at 0.01 K, 10 K, 100 K and 300 K temperature and 108 s-1strain rate. To determine the effect of temperature on the stress-strain curves, fracture and failure mechanism, a thorough investigation has taken place. Maximum strength of 21.26 GPa is observed for NW deformed at 0.01 K temperature and the strength decreased with increase in temperature. Through slip lines, the deformation relief pattern taken place by developing the extrusion areas along with intrusion over the surface defect area in all NWs deformed at respective temperatures. Further it is observed that fracture strains decrease with increase in temperature. After yielding, stacking faults associated with dislocations are generated by slip on all four {111} planes. Different type of dislocations with both intrinsic and extrinsic stacking faults are noticed. Out of all dislocation densities, Shockley partial dislocation densities has recorded a maximum value.

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