A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids

Fernandez, G. A.; Vrabec, Jadran; Hasse, Hans

doi:10.1016/j.fluid.2004.05.011

Cited by 116 publications

(65 citation statements)

References 53 publications

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“…Fernandez et al 27 demonstrated that, contrary to bulk viscosity, the values of shear viscosity of argon obtained from molecular dynamics simulation of a Lennard-Jones system agree with experimental data. Lee and Cummings 44 and Marcelli et al 46 found that the influence of triple-dipole interaction on shear viscosity of argon is small.…”

Section: Resultsmentioning

confidence: 85%

“…Nevertheless, experimental data on self-diffusion, shear viscosity, and thermal conductivity coefficients of argon have been shown to be accurately described by Lennard-Jones model with the parameters obtained by fitting thermodynamic data. 26,27 Bulk viscosity is a noticeable exception. Bulk viscosity of argon has been measured experimentally, [28][29][30][31][32][33][34][35] and its behavior can be qualitatively described by the results of a molecular dynamics simulation of a Lennard-Jones system.…”

Section: Introductionmentioning

confidence: 99%

“…36 However, when results of simulations with Lennard-Jones potential are rescaled in an attempt to describe experimental data liquid argon, bulk viscosity, contrary to other kinetic properties, appears strongly underestimated (e.g., up to 50% in Ref. [27)]. …”

Section: Introductionmentioning

confidence: 99%

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Role of three-body interactions in formation of bulk viscosity in liquid argon

Lishchuk

2012

The Journal of Chemical Physics

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With the aim of locating the origin of discrepancy between experimental and computer simulation results on bulk viscosity of liquid argon, a molecular dynamic simulation of argon interacting via ab initio pair potential and triple-dipole three-body potential has been undertaken. Bulk viscosity, obtained using Green-Kubo formula, is different from the values obtained from modeling argon using Lennard-Jones potential, the former being closer to the experimental data. The conclusion is made that many-body inter-atomic interaction plays a significant role in formation of bulk viscosity.

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Section: Resultsmentioning

confidence: 85%

Section: Introductionmentioning

confidence: 99%

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Role of three-body interactions in formation of bulk viscosity in liquid argon

Lishchuk

2012

The Journal of Chemical Physics

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“…Because in dense gases and normal liquids S͑t͒ decays on the microscopic time scale of molecular collisions, it can be readily evaluated by MD simulation. 19 This situation will be considered further in Sec. V. In the supercooled regime the relevant dynamics is system activation over deep energy minima.…”

Section: Computing Viscosity Via Transition State Pathway Samplinmentioning

confidence: 96%

Computing the viscosity of supercooled liquids

Kushima

Lin

et al. 2009

The Journal of Chemical Physics

139

184

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We describe an atomistic method for computing the viscosity of highly viscous liquids based on activated state kinetics. A basin-filling algorithm allowing the system to climb out of deep energy minima through a series of activation and relaxation is proposed and first benchmarked on the problem of adatom diffusion on a metal surface. It is then used to generate transition state pathway trajectories in the potential energy landscape of a binary Lennard-Jones system. Analysis of a sampled trajectory shows the system moves from one deep minimum to another by a process that involves high activation energy and the crossing of many local minima and saddle points. To use the trajectory data to compute the viscosity we derive a Markov Network model within the Green-Kubo formalism and show that it is capable of producing the temperature dependence in the low-viscosity regime described by molecular dynamics simulation, and in the high-viscosity regime (10(2)-10(12) Pa s) shown by experiments on fragile glass-forming liquids. We also derive a mean-field-like description involving a coarse-grained temperature-dependent activation barrier, and show it can account qualitatively for the fragile behavior. From the standpoint of molecular studies of transport phenomena this work provides access to long relaxation time processes beyond the reach of current molecular dynamics capabilities. In a companion paper we report a similar study of silica, a representative strong liquid. A comparison of the two systems gives insight into the fundamental difference between strong and fragile temperature variations. We describe an atomistic method for computing the viscosity of highly viscous liquids based on activated state kinetics. A basin-filling algorithm allowing the system to climb out of deep energy minima through a series of activation and relaxation is proposed and first benchmarked on the problem of adatom diffusion on a metal surface. It is then used to generate transition state pathway trajectories in the potential energy landscape of a binary Lennard-Jones system. Analysis of a sampled trajectory shows the system moves from one deep minimum to another by a process that involves high activation energy and the crossing of many local minima and saddle points. To use the trajectory data to compute the viscosity we derive a Markov Network model within the Green-Kubo formalism and show that it is capable of producing the temperature dependence in the low-viscosity regime described by molecular dynamics simulation, and in the high-viscosity regime ͑10 2 -10 12 Pa s͒ shown by experiments on fragile glass-forming liquids. We also derive a mean-field-like description involving a coarse-grained temperature-dependent activation barrier, and show it can account qualitatively for the fragile behavior. From the standpoint of molecular studies of transport phenomena this work provides access to long relaxation time processes beyond the reach of current molecular dynamics capabilities. In a companion paper we report a similar study of ...

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“…Several methodologies based on equilibrium and non-equilibrium MD were developed to predict thermodynamic and transport properties, including thermal diffusion coefficients (Artola and Rousseau, 2013). Transport properties such as thermal conductivity, viscosity and diffusion coefficient can be computed by equilibrium MD using the wellknown Green-Kubo relations Fernández et al, 2004;Liang and Tsai, 2010). For coupled transport properties, the most successful methods are the Synthetic Non-Equilibrium Molecular Dynamics (S-NEMD) and the Boundary-driven Non-Equilibrium Molecular Dynamics (BD-NEMD) methods.…”

Section: Brazilian Journal Of Chemical Engineeringmentioning

confidence: 99%

Non-Equilibrium Molecular Dynamics Used to Obtain Soret Coefficients of Binary Hydrocarbon Mixtures

Furtado

Silveira

Abreu

et al. 2015

Braz. J. Chem. Eng.

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-The Boundary Driven Non-Equilibrium Molecular Dynamics (BD-NEMD) method is employed to evaluate Soret coefficients of binary mixtures. Using a n-decane/n-pentane mixture at 298 K, we study several parameters and conditions of the simulation procedure such as system size, time step size, frequency of perturbation, and the undesired warming up of the system during the simulation. The Soret coefficients obtained here deviated around 20% when comparing with experimental data and with simulated results from the literature. We showed that fluctuations in composition gradients and the consequent deviations of the Soret coefficient may be due to characteristic fluctuations of the composition gradient. Best results were obtained with the smallest time steps and without using a thermostat, which shows that there is room for improvement and/or development of new BD-NEMD algorithms.

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A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids

Cited by 116 publications

References 53 publications

Role of three-body interactions in formation of bulk viscosity in liquid argon

Role of three-body interactions in formation of bulk viscosity in liquid argon

Computing the viscosity of supercooled liquids

Non-Equilibrium Molecular Dynamics Used to Obtain Soret Coefficients of Binary Hydrocarbon Mixtures

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