Molecular dynamics studies of thermal conductivity time correlation functions

The existence of coefficients for diffusion, viscosity and thermal conductivity is examined for two-dimensional (2D) liquids. Equilibrium molecular dynamics simulations are performed using a Yukawa potential, and the long-time behavior of autocorrelation functions is tested. Advances reported here as compared to previous 2D Yukawa liquid simulations include an assessment of the thermal conductivity, using a larger system size to allow meaningful examination of longer times, and development of improved analysis methods. We find that the transport coefficient exists for diffusion at high temperature, and viscosity at low temperature, but not in the opposite limits. The thermal conductivity coefficient does not appear to exist at high temperature. Further advances in computing power could improve these assessments by allowing even larger system sizes and longer time series.

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“…where the three (kinetic, potential, and collision [38] or virial [39]) terms correspond to the ones on the right hand side of Eq. ( 7).…”

Section: B Calculation Of Functionsmentioning

confidence: 99%

Time-correlation functions and transport coefficients of two-dimensional Yukawa liquids

2009

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“…The microscopic heat flux Q for a one-component system of N particles interacting via pair potentials in a control volume V can be written as follows [16]:…”

Section: Model Validation and Sample Calculation: Liquid Argon Betweementioning

confidence: 99%

Molecular dynamic simulation of platinum heater and associated nano-scale liquid argon film evaporation and colloidal adsorption characteristics

Maroo

Chung

2008

Journal of Colloid and Interface Science

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“…In the Green-Kubo method, the thermal conductivity k is related to the time integral over the heat current autocorrelation function. The function of k is shown as follows [14]:…”

Section: Mathematical Modelmentioning

confidence: 99%

“…The Green-Kubo formalism [13] is often used to calculate the dynamic transport properties such as the thermal conductivity, thermal diffusivity and so on. Andrade and Stassen [14] calculated the thermal conductivity from the Green-Kubo time correlation function. Frenández et al [15] investigated the shear and bulk viscosity and thermal conductivity of simple real fluids.…”

Section: Introductionmentioning

confidence: 99%

The heat transfer analysis of nanoparticle heat source in alanine tissue by molecular dynamics

Lin¹,

Yang²

2005

International Journal of Biological Macromolecules

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Molecular dynamics studies of thermal conductivity time correlation functions

Cited by 12 publications

References 27 publications

Time-correlation functions and transport coefficients of two-dimensional Yukawa liquids

Time-correlation functions and transport coefficients of two-dimensional Yukawa liquids

Molecular dynamic simulation of platinum heater and associated nano-scale liquid argon film evaporation and colloidal adsorption characteristics

The heat transfer analysis of nanoparticle heat source in alanine tissue by molecular dynamics

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