Molecular Dynamics Simulation of Thermal Conduction in Nanoporous Thin Films

Lukes, Jennifer R.; Tien, C. L.

doi:10.1080/10893950490516893

Cited by 21 publications

(11 citation statements)

References 44 publications

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“…NEMD methods also have advantage in calculating systems with complex unitcells, where interpretation of the GK method can be challenging [48]. This aspect has made the NEMD a useful tool to calculate thermal conductivities of superlattice [49][50][51][52][53][54], nancomposites [55][56][57], and alloys [58]. For this purpose, simulations with periodic boundary condition can also be useful.…”

Section: Bulk Thermal Conductivitymentioning

confidence: 99%

Nonequilirium Molecular Dynamics Methods for Lattice Heat Conduction Calculations

Shiomi

2014

Annual Rev Heat Transfer

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Over the last decades, molecular dynamics simulations have been extensively used to calculate lattice heat conduction in nano-and bulk-materials, as the realistic potential functions, software package, and many core clusters have become widely accessible. Nonequilibrium molecular dynamics, particularly the inhomogeneous ones, have been a popular choice of method owing to their intuitive way of applying the perturbation to the system. On the other hand, despite its simplicity, the results can be significantly influenced by the simulation parameters, and various methodological issues such as validity of linear response theory, effect of sizes, influence of temperature or heat flux control need to be carefully checked and taken into account. These aspects are discussed for various types of nonequilibrium methods based on homogeneous/inhomogeneous and steady/transient molecular dynamics simulations. Their capability to calculate bulk thermal conductivity, heat wave propagation, the classical size effect of thermal conductivity at the nanoscale, and total and spectral thermal boundary conductance are explained and demonstrated with examples. NOMENCLATURE Acronyms CNT carbon nanotube EMD equilibrium molecular dynamics DFT density functional theory GK Green-Kubo GROMACS Groningen machine for chemical simulations Φ harmonic interatomic force constant [Nm-1 ]  cubic interatomic force constant [Nm-1 ] X quartic interatomic force constant [Nm-1 ]

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Section: Bulk Thermal Conductivitymentioning

confidence: 99%

Nonequilirium Molecular Dynamics Methods for Lattice Heat Conduction Calculations

Shiomi

2014

Annual Rev Heat Transfer

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“…Despite the wide application of ensemble averaging to the study of the structural properties of bio-systems (e.g., protein-folding 5,6 and biopolymers 7 ), to the best of our knowledge, time averaging has been the most prevalent approach in the context of classical MD simulations, especially thermal conductivity calculations. [8][9][10][11][12][13][14][15][16][17][18] In time averaging, typically the property of interest is calculated from sufficiently long simulation times until convergence is achieved, which is when the result no longer changes significantly with increased simulation time (phase space sampling). 1 Very often, a combination of time averaging supplemented by several trajectories (on the order of 10) is used to achieve convergence.…”

mentioning

confidence: 99%

Ensemble averaging vs. time averaging in molecular dynamics simulations of thermal conductivity

Gordiz

Singh

Henry

2015

Journal of Applied Physics

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In this report, we compare time averaging and ensemble averaging as two different methods for phase space sampling in molecular dynamics (MD) calculations of thermal conductivity. For the comparison, we calculate thermal conductivities of solid argon and silicon structures, using equilibrium MD. We introduce two different schemes for the ensemble averaging approach and show that both can reduce the total simulation time as compared to time averaging. It is also found that velocity rescaling is an efficient mechanism for phase space exploration. Although our methodology is tested using classical MD, the approaches used for generating independent trajectories may find their greatest utility in computationally expensive simulations such as first principles MD. For such simulations, where each time step is costly, time averaging can require long simulation times because each time step must be evaluated sequentially and therefore phase space averaging is achieved through sequential operations. On the other hand, with ensemble averaging, phase space sampling can be achieved through parallel operations, since each trajectory is independent. For this reason, particularly when using massively parallel architectures, ensemble averaging can result in much shorter simulation times (∼100–200X), but exhibits similar overall computational effort.

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“…The molecular dynamics model used is based on program code of Lukes and Tien [5]. This solid inert-gas model was selected based on its speed of computation.…”

Section: Simulation Methodsmentioning

confidence: 99%

Atomistic Visualization of Ballistic Phonon Transport

Zuckerman¹,

Lukes

2007

ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference, Volume 2

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Heat transfer in solid materials at short time scales, short length scales, and low temperatures is governed by the transport of ballistic phonons. In anisotropic crystals, the energy carried by these phonons is strongly channeled into well-defined directions in a phenomenon known as phonon focusing. Presented here is a new molecular dynamics simulation approach for visualizing acoustic phonon focusing in anisotropic crystals. An advantage of this approach over experimental phonon imaging techniques is that it allows examination of phonon propagation at selected modes and frequencies. The spatial, mode, and frequency dependence of ballistic energy transport gained with this approach will be useful for understanding heat transfer issues in high frequency electronics and short time scale laser-material interactions.

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Molecular Dynamics Simulation of Thermal Conduction in Nanoporous Thin Films

Cited by 21 publications

References 44 publications

Nonequilirium Molecular Dynamics Methods for Lattice Heat Conduction Calculations

Nonequilirium Molecular Dynamics Methods for Lattice Heat Conduction Calculations

Ensemble averaging vs. time averaging in molecular dynamics simulations of thermal conductivity

Atomistic Visualization of Ballistic Phonon Transport

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