Dynamics and Kinetics of Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces

Mazyar, Oleg A.; Hase, William L.

doi:10.1021/jp0521961

Cited by 20 publications

(48 citation statements)

References 72 publications

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“…In some instances [15,33,41], the equilibrium thermostats are applied to all atoms of the system in order to impose a specific temperature, while in other studies [7,[34][35][36][37][38][39][40], the Nosé [28], Hoover [30], or Berendsen [42] thermostats were used to thermostat only certain regions of the systems, although, strictly speaking, they were only proven to work if applied to the whole system (and additionally the Berendsen thermostat is not truly canonical). When these equilibrium thermostats are applied to nonequilibrium MD simulations, they introduce artifacts into the resulting trajectories in these simulations.…”

Section: Introductionmentioning

confidence: 99%

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

2014

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The generalized Langevin equation (GLE) has been recently suggested to simulate the time evolution of classical solid and molecular systems when considering general nonequilibrium processes. In this approach, a part of the whole system (an open system), which interacts and exchanges energy with its dissipative environment, is studied. Because the GLE is derived by projecting out exactly the harmonic environment, the coupling to it is realistic, while the equations of motion are non-Markovian. Although the GLE formalism has already found promising applications, e.g., in nanotribology and as a powerful thermostat for equilibration in classical molecular dynamics simulations, efficient algorithms to solve the GLE for realistic memory kernels are highly nontrivial, especially if the memory kernels decay nonexponentially. This is due to the fact that one has to generate a colored noise and take account of the memory effects in a consistent manner. In this paper, we present a simple, yet efficient, algorithm for solving the GLE for practical memory kernels and we demonstrate its capability for the exactly solvable case of a harmonic oscillator coupled to a Debye bath.

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Section: Introductionmentioning

confidence: 99%

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

2014

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“…Since diamond's force field is almost harmonic for the nanoparticle-surface system considered here, 11,32 in accordance with the virial theorem, the average potential energy of the upper diamond nanoparticle is equal to the kinetic energy of its atoms. Therefore, the equation for the total energy of the nanoparticle is similar to that in eq 9.…”

Section: Macroscopic Model For Interfacial Heat Transfermentioning

confidence: 86%

“…10 A profound effect of the matching of vibrational modes, on heat transfer across a solid-solid nanoscale interface, was demonstrated for model diamond {111} surfaces. 11 If both contacting diamond surfaces had H or D atoms on the interface, the efficiency of the heat transfer across the interface remained the same. However, if one surface had H atoms on its interface and the other had D atoms, then a marked 25% decrease in the efficiency of heat transfer was found.…”

Section: Introductionmentioning

confidence: 96%

“…These MD simulations were also used to investigate how an applied force on the hot diamond nanoparticle affects its cooling. 11 In the presence of the applied force, the kinetics for heat transfer to the 300 K surface remained exponential, with a rate constant that increases linearly with the interfacial force as 7 × 10 -4 ps -1 /nN.…”

Section: Introductionmentioning

confidence: 96%

“…However, if one surface had H atoms on its interface and the other had D atoms, then a marked 25% decrease in the efficiency of heat transfer was found. 11 It is important to understand phonon conduction in confined nanosystems. For the small system limit, with very few quantum states, there is a fundamental quantum limit to heat flow.…”

Section: Introductionmentioning

confidence: 99%

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Size Effects on the Kinetics of Heat Transfer from a Nanoscale Diamond Particle to a Diamond Surface

2008

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Nonequilibrium molecular dynamics simulations were performed to study the kinetics of heat transfer across the interface of a hot diamond {111} nanoparticle and a diamond {111} surface whose bulk temperature was maintained at 300 K. The heat transfer depends on the nanoparticle's interfacial energy and not its total energy. Thus, there is a linear relationship between the heat transfer rate constant, k, and the inverse of the hot nanoparticle's thickness. However, k does not depend on the nanoparticle's interfacial energy density, which decreases during its cooling, and the heat transfer occurs exponentially. For nanoparticles of fixed thickness, increasing the nanoparticle-surface interfacial contact area increases the rate for heat transfer but does not change the rate constant. The atomic-level dynamics found here, for the dependence of the heat transfer rate constant on the nanoparticle's interfacial area, thickness, and energy content, agree with Fourier's macroscopic law of heat conduction. However, for the atomic-level dynamics the dependence of the heat transfer kinetics, on the separation between the interfaces of the nanoparticle and surface, is more complex than that predicted by Fourier's law. The interfacial heat transfer dynamics found here are compared with previous studies of intramolecular vibrational energy redistribution in molecules and the prediction of Fermi's golden rule. The possible generality of the agreement found here between nanoscale heat transfer, for organic interfaces, and the prediction of Fourier's macroscopic law is discussed.

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Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

Paranjothy

Sun

Zhuang

et al. 2012

WIREs Comput Mol Sci

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103

116

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In classical and quasiclassical trajectory chemical dynamics simulations, the atomistic dynamics of collisions, chemical reactions, and energy transfer are studied by solving the classical equations of motion. These equations require the potential energy and its gradient for the chemical system under study, and they may be obtained directly from an electronic structure theory. This article reviews such direct dynamics simulations. The accuracy of classical chemical dynamics is considered, with simulations highlighted for the F − + CH 3 OOH reaction and of energy transfer in collisions of CO 2 with a perfluorinated self-assembled monolayer (F-SAM) surface. Procedures for interfacing chemical dynamics and electronic structure theory computer codes are discussed. A Hessian-based predictor-corrector algorithm and high-accuracy Hessian updating algorithm, for enhancing the efficiency of direct dynamics simulations, are described. In these simulations, an ensemble of trajectories is calculated which represents the experimental and chemical system under study. Algorithms are described for selecting the appropriate initial conditions for bimolecular and unimolecular reactions, gas-surface collisions, and initializing trajectories at transition states and conical intersections. Illustrative direct dynamics simulations are presented for the Cl − + CH 3 I S N 2 reaction, unimolecular decomposition of the epoxy resin constituent CH 3 NH CH CH CH 3 versus temperature, collisions and reactions of N-protonated diglycine with a F-SAM surface that has a reactive head group, and the product energy partitioning for the post-transition state dynamics of C 2 H 5 F → HF + C 2 H 4 dissociation.

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Dynamics and Kinetics of Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces

Cited by 20 publications

References 72 publications

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

Size Effects on the Kinetics of Heat Transfer from a Nanoscale Diamond Particle to a Diamond Surface

Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

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