Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations

2012 ◽  
Vol 44 (9) ◽  
pp. 1846-1852 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Yves Rémond
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Boron Nitride Nanosheets ◽  
Tensile Response ◽  
Dynamics Simulations

Experimental and molecular dynamics study of boron nitride nanotube-reinforced polymethyl methacrylate composites

2019 ◽  
Vol 54 (1) ◽  
pp. 3-11 ◽  
Author(s):  
Sumit Sharma ◽  
Prince Setia ◽  
Rakesh Chandra ◽  
Nitin Thakur
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Storage Modulus ◽  
Polymethyl Methacrylate ◽  
Loss Factor ◽  
Boron Nitride Nanotubes ◽  
Weight Percentage ◽  
Dynamics Simulations

Heat dissipation is very essential for the efficient working of electronic devices. There is a widespread demand for high thermal conductivity materials. Boron nitride nanotubes have high thermal conductivity but due to their poor interfacial adhesion with polymers, their use as heat dissipating material is restricted. In this study, a silane-coupling agent has been used to modify the boron nitride nanotubes. These tubes were then inserted in polymethyl methacrylate matrix. Various properties such as thermal conductivity, storage modulus, and loss factor have been predicted. Molecular dynamics simulations have also been used for accurate prediction of the properties of boron nitride nanotubes/polymethyl methacrylate composites. The boron nitride nanotubes weight percentage was varied from 0% to 70% for studying the effect on thermal conductivity, storage modulus, and loss factor. The experimentally obtained thermal conductivity increased rapidly from 0.6 W/mK at 40 wt.% of boron nitride nanotubes to about 3.8 W/mK at 80 wt.% of boron nitride nanotubes in polymethyl methacrylate matrix (an increase of nearly 533%). A similar trend was obtained using molecular dynamics simulations. The storage modulus increased from 2 GPa (for pure polymethyl methacrylate) to about 5 GPa (for 70 wt.% boron nitride nanotubes). The glass transition temperature of boron nitride nanotubes/polymethyl methacrylate composites shifted to higher temperatures with an increase in boron nitride nanotubes weight percentage.

Separation of carbon dioxide and nitrogen gases through modified boron nitride nanosheets as a membrane: insights from molecular dynamics simulations

RSC Advances ◽  
2016 ◽  
Vol 6 (97) ◽  
pp. 94911-94920 ◽  
Author(s):  
Jafar Azamat ◽  
Alireza Khataee ◽  
Fahreddin Sadikoglu
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
High Selectivity ◽  
Md Simulations ◽  
Boron Nitride Nanosheets ◽  
Dynamics Simulations ◽  
Simulation Time

The progress of gas propagating through the pores of BNNSs was simulated using MD simulations. During a simulation time of 50 ns at 298 K, there is no CO2 propagating through, meaning a high selectivity of pore 4 for CO2/N2 separation.

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.

Thermal Conductivity in Thin Silicon Nanowires with Rough Surfaces by Molecular Dynamics Simulations

2010 ◽  
Author(s):  
Xueming Yang ◽  
Albert C. To ◽  
Jane W. Z. Lu ◽  
Andrew Y. T. Leung ◽  
Vai Pan Iu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
Rough Surfaces ◽  
Thin Silicon ◽  
Dynamics Simulations

Multiscale Simulations of Thermoelectric Properties of PBTE

2008 ◽  
Author(s):  
Bo Qiu ◽  
Hua Bao ◽  
Xiulin Ruan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermoelectric Properties ◽  
Transport Coefficients ◽  
Multiscale Simulation ◽  
Full Potential ◽  
Boltzmann Transport ◽  
Pair Potentials ◽  
Dynamics Simulations

In this paper, thermoelectric properties of bulk PbTe are calculated using first principles calculations and molecular dynamics simulations. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is first employed to calculate the PbTe band structure. The transport coefficients (Seebeck coefficient, electrical conductivity, and electron thermal conductivity) are then computed using Boltzmann transport equation (BTE) under the constant relaxation time approximation. Interatomic pair potentials in the Buckingham form are also derived using ab initio effective charges and total energy data. The effective interatomic pair potentials give excellent results on equilibrium lattice parameters and elastic constants for PbTe. The lattice thermal conductivity of PbTe is then calculated using molecular dynamics simulations with the Green-Kubo method. In the end, the figure of merit of PbTe is computed revealing the thermoelectric capability of this material, and the multiscale simulation approach is shown to have the potential to identify novel thermoelectric materials.

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