Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients

Müller‐Plathe, Florian; Reith, Dirk

doi:10.1016/s1089-3156(99)00006-9

Cited by 128 publications

(103 citation statements)

References 11 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Different isotopes of a given molecule differ in their thermodiffusion coefficients, as shown by experiments [61,62] and confirmed by molecular dynamics simulations [63][64][65]. Comparison with kinetic theory for gas mixtures [66] suggests that this mass effect arises from the kinetic energy of the molecules, with the mean value mk B T varies with the square root of mass and temperature, lighter molecules and those coming from the hot side transfer more momentum during a collision.…”

Section: Isotope Effectmentioning

confidence: 91%

Is Soret equilibrium a non-equilibrium effect?

Würger

2013

Comptes Rendus. Mécanique

View full text Add to dashboard Cite

Recent thermophoretic experiments on colloidal suspensions revived an old debate, namely whether the Soret effect is properly described by thermostatics, or necessarily requires nonequilibrium thermodynamics. Based on colloidal transport theory and the entropy production of the related viscous flow, our analysis leads to the conclusion that the equilibrium approach may work for small ions, yet fails for colloidal particles and polymers. Regarding binary molecular mixtures, our results shed some doubt on the validity of thermostatic approaches that derive the Soret coefficient from equilibrium potentials.

show abstract

Section: Isotope Effectmentioning

confidence: 91%

Is Soret equilibrium a non-equilibrium effect?

Würger

2013

Comptes Rendus. Mécanique

View full text Add to dashboard Cite

show abstract

“…The first 500000 steps are used to make the system achieve a steady state, while the rest are used for statistical analysis. The Muller-Plathe (M-P) method [14][15][16], which is a NEMD method, is used to calculate the thermal conductivity. We first use three-dimensional Voronoi tessellation to generate a polycrystalline argon configuration with random grain shape [17].…”

Section: Simulation Methodsmentioning

confidence: 99%

“…In this paper, we use the M-P method [14][15][16] to obtain the thermal conductivity of polycrystalline argon nanofilms. This algorithm is also called the reverse NEMD approach.…”

Section: Simulation Methodsmentioning

confidence: 99%

An atomic level study on the out-of-plane thermal conductivity of polycrystalline argon nanofilm

Liang

2012

Chin. Sci. Bull.

View full text Add to dashboard Cite

At present, there have been few direct molecular dynamics simulations on the thermal conductivity of polycrystalline nanofilms. In this paper, we generate polycrystalline argon nanofilms with random grain shape using the three-dimensional Voronoi tessellation method. We calculate the out-of-plane thermal conductivity of a polycrystalline argon nanofilm at different temperatures and film thicknesses by the Muller-Plathe method. The results indicate that the polycrystalline thermal conductivity is lower than that of the bulk single crystal and the single-crystal nanofilm of argon. This can be attributed to the phonon mean-free-path limit imposed by the average grain size as well as the grain boundary thermal resistance due to the existence many grain boundaries in polycrystalline materials. Also, the out-of-plane thermal conductivity of the polycrystalline argon nanofilm is insensitive to temperature and film thickness, and is mainly dominated by the grain size, which is quite different from the case of single-crystal nanofilms.thermal conductivity, polycrystalline, argon nanofilm, molecular dynamics simulation

show abstract

“…In the second case additional carbon atoms were added to the exterior of the tube also adding mass to one end of the tube. In this work the Muller-Plathe method [43] was used for the calculation of thermal conductivity in both directions. This method restricts kinetic energy exchange to atoms with the same mass therefore the hot and cold baths were of the same mass, which added an additional interface between the heavy and light carbon atoms in the non-uniform mass distribution case.…”

Section: Non-uniform Mass-loadingmentioning

confidence: 99%

A review of thermal rectification observations and models in solid materials

Roberts

Walker

2011

International Journal of Thermal Sciences

319

283

View full text Add to dashboard Cite

Thermal rectification is a phenomenon in which thermal transport along a specific axis is dependent upon the sign of the temperature gradient or heat current. This phenomenon offers improved thermal management of electronics as size scales continue to decrease and new technologies emerge by having directions of preferred thermal transport. For most applications where thermally rectifying materials could be of use they would need to exhibit one direction with high thermal conductivity to allow for efficient transport of heat from heat generating components to a sink and one direction with low conductivity to insulate the temperature and heat flux sensitive components. In the process of understanding and developing these materials multiple mechanisms have been found which produce thermally rectifying behavior and much work has been and is being done to improve our understanding of the mechanisms and how these mechanisms can be used with our improved ability to fabricate at the nanoscale to produce efficient materials which have high levels of thermal rectification.

show abstract

Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients

Cited by 128 publications

References 11 publications

Is Soret equilibrium a non-equilibrium effect?

Is Soret equilibrium a non-equilibrium effect?

An atomic level study on the out-of-plane thermal conductivity of polycrystalline argon nanofilm

A review of thermal rectification observations and models in solid materials

Contact Info

Product

Resources

About