Nose–Hoover thermostat length effect on thermal conductivity of single wall carbon nanotubes

Shelly, Robert A.; Toprak, Kasim; Bayazıtoğlu, Yıldız

doi:10.1016/j.ijheatmasstransfer.2010.06.054

Cited by 27 publications

(15 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…NEMD simulations may not be the best choice for the calculation of the CNT thermal conductivity since there were issues for parameters of potential and simulation length of model. Multiple studies [34,[55][56][57] showed different results and they were in the range of 10 2 ~ 10 3 W/m-K), which may be due to the issues with size of the computational domain and potentials as mentioned above [58][59][60][61][62]. Additionally, the experimental results are much lower than the simulation results.…”

Section: Review Of Fillers For Polymeric Nanocompositesmentioning

confidence: 92%

Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)

Huang

Chen

Varshney

et al. 2016

Journal of Applied Physics

View full text Add to dashboard Cite

Carbon nanostructures such as carbon nanotube (CNT), graphene, and carbon fibers can be used as fillers in amorphous polymers to improve their thermal properties. In this study, the effect of covalent bonding of CNT with poly(ether ketone) (PEK) on interfacial thermal interactions is investigated using non-equilibrium molecular dynamics simulations. The number of covalent bonds between (20, 20) CNT and PEK is varied in the range of 0–80 (0%–6.25%), and the thermal boundary conductance is computed. The analysis reveals that covalent functionalization of CNT atoms can enhance the thermal boundary conductance by an order of magnitude compared to the non-functionalized CNT-PEK interface at a high degree of CNT functionalization. Besides strengthening the thermal coupling, covalent functionalization is also shown to modify the phonon spectra of CNT. The transient spectral energy analysis shows that the crosslinks cause faster energy exchange from CNT to PEK in different frequency bands. The oxygen atom of hydroxyl group of PEK contributes energy transfer in the low frequency band, while aromatic and carbonyl carbon atoms play a more significant role in high frequency bands. In addition, by analyzing the relaxation time of the spectral temperature of different frequency bands of CNT, it is revealed that with increasing number of bonds, both lower frequency vibrational modes and higher frequency modes efficiently couple across the CNT-PEK interface and contribute in thermal energy transfer from CNT to the matrix.

show abstract

Section: Review Of Fillers For Polymeric Nanocompositesmentioning

confidence: 92%

Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)

Huang

Chen

Varshney

et al. 2016

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

“…where J is the heat ux across the interface. As already successfully done, 74,75 following the work of Hoover and Hoover 76 it is possible to compute the amount of energy delivered to the system by the hot Nose-Hoover thermostat. The heat ux across the ligan-dwater interface was computed as follow:…”

Section: Thermal Conductancementioning

confidence: 99%

Water dynamics affects thermal transport at the surface of hydrophobic and hydrophilic irradiated nanoparticles

et al. 2020

View full text Add to dashboard Cite

Plasmonic nanoparticles, such as Au nanoparticles (NPs) coated with bio-compatible ligands, are largely studied and tested in nanomedicine for photothermal therapies. Nevertheless, no clear physical interpretation is currently available to explain thermal transport at the nanoparticle surface, where a solid-liquid (core-ligand) interface is coupled to a liquid-liquid (ligand-solvent) interface. This lack of understanding makes it difficult to control the temperature increase imposed by the irradiated NPs to the surrounding biological environment, and it has so far hindered the rational design of the NP surface chemistry. Here, atomistic molecular dynamics simulations are used to show that thermal transport at the nanoparticle surface depends dramatically on solvent diffusivity at the ligand-solvent interface.Furthermore, using physical indicators of water confinement around hydrophobic and hydrophilic ligands, a predictive model is developed to allow the engineering of NP coatings with the desired thermal conductivities at the nanoscale. † Electronic supplementary information (ESI) available: All the topology information (gro and itp les) used to perform the simulations and all tools and scripts made to analyse the simulations and to create the NPs are available. See

show abstract

“…Several thermostats [10][11][12][13] have been proposed. And many researchers [14][15][16][17] are using Nosé-Hoover thermostats in their studies. Especially, English is one of the first people who used a Nosé-Hoover thermostat in the E/M fields [18], made a careful discussion of thermostats in time-varying elec- * Corresponding author.…”

Section: Introductionmentioning

confidence: 99%

Dielectric properties of pyridine N-oxide aqueous solution under the static electric field and microwave field

2015

View full text Add to dashboard Cite

Molecular dynamics simulations of the pyridine N-oxide aqueous solution have been performed in the canonical ensemble macroscopic canonical ensemble (NVT) both in the absence and presence of an external electromagnetic field. It extracts the radial distribution function for each concentration solution, dielectric constant and other information on dielectric properties. Analysing the microscopic dielectric information of the aqueous solution under the static electric field (0-3 × 10 9 V/m) and microwave frequencies (2.45G, 0-3 × 10 9 V/m), and comparing the dielectric information between the different concentrations and different field strengths, we can get the dielectric properties of two kinds of polar aqueous solution under microwave irradiation. Thus, this project can provide the data of the sample to other correlation studies. IntroductionMicrowave dielectric heating is becoming an established procedure rapidly in synthetic chemistry [1]. There is an increasing focus on the application of microwave radiation for a variety of physicochemical purposes. And the successful application of microwaves is associated with the dielectric properties of the materials directly. The accurate estimation of dielectric properties is good for microwave application in chemical reaction, microwave-assisted chemistry and other fields [2].In the past few years, there have been many investigations of the physical and chemical properties of binary mixtures under external electric fields by molecular dynamics (MD) simulation. For example, Yang [2] analysed the dielectric properties of N,N-dimethylformamide aqueous solutions. Sugita [3] developed a formulation of the MD algorithm for the replica-exchange method which can study the protein-folding problem. Varini [4] performed an investigation to present the computational performance of simple point charge (SPC) and TIP4P, which are water models applied to the simulation of methane hydrates. English studies the lysozyme [5], clathrate hydrates [6], hydrogen sulphide hydrate [7], methane hydrate [8] and density fluctuations in liquid water [9] using MD simulations. Several thermostats [10-13] have been proposed. And many researchers [14-17] are using Nosé-Hoover thermostats in their studies. Especially, English is one of the first people who used a Nosé-Hoover thermostat in the E/M fields [18], made a careful discussion of thermostats in time-varying elec-

show abstract

Nose–Hoover thermostat length effect on thermal conductivity of single wall carbon nanotubes

Cited by 27 publications

References 19 publications

Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)

Investigation of phonon transport and thermal boundary conductance at the interface of functionalized SWCNT and poly (ether-ketone)

Water dynamics affects thermal transport at the surface of hydrophobic and hydrophilic irradiated nanoparticles

Dielectric properties of pyridine N-oxide aqueous solution under the static electric field and microwave field

Contact Info

Product

Resources

About