Molecular dynamics simulations of carbon nanotube/silicon interfacial thermal conductance

Using density functional theory calculations and molecular dynamics simulations, we systematically explore various possible atomic structures of phosphorene/graphene in-plane heterojunctions and their effects on interfacial thermal conductance (ITC).

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Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.95.115313 ◽

2017 ◽

Vol 95 (11) ◽

Cited By ~ 31

Author(s):

Yanguang Zhou ◽

Ming Hu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phonon Scattering ◽

Thermal Conductance ◽

Nonequilibrium Molecular Dynamics ◽

Frequency Dependent ◽

Interfacial Thermal Conductance ◽

Dynamics Simulations

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Thermal conductance of carbon nanotube contacts: Molecular dynamics simulations and general description of the contact conductance

Physical Review B ◽

10.1103/physrevb.94.014308 ◽

2016 ◽

Vol 94 (1) ◽

Cited By ~ 18

Author(s):

Richard N. Salaway ◽

Leonid V. Zhigilei

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulations ◽

Thermal Conductance ◽

General Description ◽

Contact Conductance ◽

Dynamics Simulations

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ENHANCED INTERFACIAL THERMAL CONDUCTANCE BETWEEN CARBON NANOTUBE AND GOLD BY MOLECULE JUNCTIONS: A MOLECULAR DYNAMICS STUDY

10.1615/ihtc16.nmt.022699 ◽

2018 ◽

Author(s):

Yuan Dong ◽

Chenghao Diao ◽

Yingru Song ◽

Haojia Chi ◽

Jian Lin

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Thermal Conductance ◽

Interfacial Thermal Conductance

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Tracking the interaction between single-wall carbon nanotube and SARS-Cov-2 spike glycoprotein: A molecular dynamics simulations study

Computers in Biology and Medicine ◽

10.1016/j.compbiomed.2021.104692 ◽

2021 ◽

pp. 104692

Author(s):

Masoumeh Jomhori Baloch ◽

Hamid Mosaddeghi ◽

Hamidreza Farzin

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulations ◽

Spike Glycoprotein ◽

Single Wall Carbon Nanotube ◽

Single Wall Carbon ◽

Dynamics Simulations

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Thermal transport properties of graphyne nanotube and carbon nanotube hybrid structure: nonequilibrium molecular dynamics simulations

Journal of Materials Science ◽

10.1007/s10853-017-1548-x ◽

2017 ◽

Vol 53 (2) ◽

pp. 1310-1317 ◽

Cited By ~ 7

Author(s):

Guangping Lei ◽

Hantao Liu

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Thermal Transport ◽

Hybrid Structure ◽

Nonequilibrium Molecular Dynamics ◽

Thermal Transport Properties ◽

Dynamics Simulations

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Molecular dynamics simulations of biomolecules and metal atoms in carbon nanotube channels

10.32657/10356/48653 ◽

2012 ◽

Author(s):

Melvin Choon Giap Lim

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulations ◽

Metal Atoms ◽

Dynamics Simulations

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Molecular dynamics simulations of carbon nanotube porins in lipid bilayers

Faraday Discussions ◽

10.1039/c8fd00011e ◽

2018 ◽

Vol 209 ◽

pp. 341-358 ◽

Cited By ~ 19

Author(s):

Martin Vögele ◽

Jürgen Köfinger ◽

Gerhard Hummer

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulations ◽

Lipid Bilayers ◽

Lipid Membranes ◽

Dynamics Simulations

Carbon nanotube porins embedded in lipid membranes are studied by molecular dynamics simulations.

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Thermal conductivity and interfacial Thermal Resistance Behavior for the Polyaniline (C3N)– boron carbide (BC3) Heterostructure

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00562f ◽

2021 ◽

Author(s):

Arian Mayelifartash ◽

Mohammad Ali Abdol ◽

Sadegh Sadeghzadeh

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Thermal Resistance ◽

Boron Carbide ◽

Molecular Dynamics Simulations ◽

Thermal Conductance ◽

Interfacial Thermal Resistance ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

Non Equilibrium

In this paper, by employing non-equilibrium molecular dynamics simulations (NEMD), the thermal conductance of hybrid formed by polyaniline (C3N) and boron carbide (BC3) in both armchair and zigzag configurations has...

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