Molecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes

Algaer, Elena A.; Müller‐Plathe, Florian

doi:10.1080/1539445x.2011.599699

Cited by 42 publications

(19 citation statements)

References 74 publications

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“…It is contributed by the highly oriented aliphatic tails. For comparison, the thermal conductivity of ultradrawn polyethylene is up to 40 W m −1 K −1 27. Hence, a large value is no surprise.…”

Section: Resultsmentioning

confidence: 98%

Heat transport through a biological membrane—An asymmetric property? Technical issues of nonequilibrium molecular dynamics methods

Müller

Müller‐Plathe

2010

Int J of Quantum Chemistry

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To investigate heat transport across a biological membrane, we performed a series of reverse nonequilibrium molecular dynamics (RNEMD) simulations on a model dipalmitoylphosphatidylcholine (DPPC) bilayer system at the atomistic level. In a detailed analysis of the initially irritating results, we show how and to which extent the RNEMD method (in the special case of an ordered, heterogeneous system, like a bilayer in water) is influenced by simulation conditions. We prove that the interplay between the description of the long range forces and the nonequilibrium algorithm can lead to significant changes in the apparent local thermal conductivity profile across the membrane. As this is the first case reported where the otherwise robust RNEMD results are not directly interpretable, we discuss not only the reasons but also several concepts to handle this effect. Note that this is not a flaw of the RNEMD method but of the simulation framework it is performed in. Therefore, the considerations apply to other equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivities, too, and care must be taken when heterogeneous systems or interfaces appear in simulations. The complete understanding of the directly obtained results finally allows us to describe the heat flow across the membrane qualitatively. On this basis, we show that the tail-tail interface of the bilayer is the most hindering region for the heat flow, and thus, dominates the overall thermal conductivity of the membrane.

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Section: Resultsmentioning

confidence: 98%

Heat transport through a biological membrane—An asymmetric property? Technical issues of nonequilibrium molecular dynamics methods

Müller

Müller‐Plathe

2010

Int J of Quantum Chemistry

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“…The method has been applied to many different material systems including polymers, nanotubes, nanowires, and liquids, 30 and has been shown to give consistent results as the equilibrium Green-Kubo method. 31 To apply the method, it is required that the system contains two copies of the β-sheet to be analyzed, i.e.…”

Section: Models and Methodsmentioning

confidence: 99%

Effects of the amino acid sequence on thermal conduction through β-sheet crystals of natural silk protein

Zhang

Bai

Ban

et al. 2015

Phys. Chem. Chem. Phys.

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Recent experiments have discovered very different thermal conductivities between the spider silk and the silkworm silk. Decoding the molecular mechanisms underpinning the distinct thermal properties may guide the rational design of synthetic silk materials and other biomaterials for multifunctionality and tunable properties. However, such an understanding is lacking, mainly due to the complex structure and phonon physics associated with the silk materials. Here, using non-equilibrium molecular dynamics, we demonstrate that the amino acid sequence plays a key role in the thermal conduction process through β-sheets, essential building blocks of natural silks and a variety of other biomaterials. Three representative β-sheet types, i.e. poly-A, poly-(GA), and poly-G, are shown to have distinct structural features and phonon dynamics leading to different thermal conductivities. A fundamental understanding of the sequence effects may stimulate the design and engineering of polymers and biopolymers for desired thermal properties.

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“…Here we used the non-equilibrium molecular dynamics method (NEMD) 23,24 to calculate the thermal conductivity (k) of amorphous PVA and chain-aligned PVA. For amorphous PVA, the thermal conductivity is 0.253 W m À1 K À1 , while for chain-aligned PVA, the thermal conductivity increases as the chain length (L) increases ( Fig.…”

Section: Simulation Of Pva Thermal Conductivitymentioning

confidence: 99%

High thermal conductivity polymer chains with reactive groups: a step towards true application

Chen

Zhou

et al. 2020

Mater. Adv.

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Molecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes

Cited by 42 publications

References 74 publications

Heat transport through a biological membrane—An asymmetric property? Technical issues of nonequilibrium molecular dynamics methods

Heat transport through a biological membrane—An asymmetric property? Technical issues of nonequilibrium molecular dynamics methods

Effects of the amino acid sequence on thermal conduction through β-sheet crystals of natural silk protein

High thermal conductivity polymer chains with reactive groups: a step towards true application

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