Non-equilibrium molecular dynamics (NEMD) simulations and the rheological properties of liquid n-hexadecane

Berker, A. Nihat; Chynoweth, S.; Klomp, U.C.; Michopoulos, Yanos

doi:10.1039/ft9928801719

Cited by 84 publications

(55 citation statements)

References 18 publications

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“…It was suggested that the longest relaxation time of the confined n-hexadecane system is roughly the inverse of the transitional shear rate when the shearthinning takes place [60] . When the shear rate exceeds certain critical value, the liquid molecules can not respond fast enough adjusting to the deformation due to shear, hence the confined liquid forms ordered structures which promotes the sliding motion between different layers, resulting in reduced viscosity, i.e., shear-thinning.…”

Section: Shear-thinning Of the Individual Liquid Layermentioning

confidence: 99%

“…in which M is the molecular weight, ρ is the density of n-hexadecane at temperature T , R is the gas constant, the relaxation time of n-hexadecane was estimated to be 320 ps [60] . Additionally, the relaxation time of n-hexadecane at 300 K with the density of 0.770 g/cm 3 was determined to be 296 ps in MD simulations [16] .…”

Section: Shear-thinning Of the Individual Liquid Layermentioning

confidence: 99%

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The unique properties of the solid-like confined liquid films: A large scale molecular dynamics simulation approach

Wang

Zhao

2011

Acta Mechanica Solida Sinica

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The properties of the confined liquid are dramatically different from those of the bulk state, which were reviewed in the present work. We performed large-scale molecular dynamics simulations and full-atom nonequilibrium molecular dynamics simulations to investigate the shear response of the confined simple liquid as well as the n-hexadecane ultrathin films. The shear viscosity of the confined simple liquid increases with the decrease of the film thickness. Apart from the well-known ordered structure, the confined n-hexadecane exhibited a transition from 7 layers to 6 in our simulations while undergoing an increasing shear velocity. Various slip regimes of the confined n-hexadecane were obtained. Viscosity coefficients of individual layers were examined and the results revealed that the local viscosity coefficient varies with the distance from the wall. The individual n-hexadecane layers showed the shear-thinning behaviors which can be correlated with the occurrence of the slip. This study aimed at elucidating the detailed shear response of the confined liquid and may be used in the design and application of micro-and nano-devices.

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Section: Shear-thinning Of the Individual Liquid Layermentioning

confidence: 99%

Section: Shear-thinning Of the Individual Liquid Layermentioning

confidence: 99%

The unique properties of the solid-like confined liquid films: A large scale molecular dynamics simulation approach

Wang

Zhao

2011

Acta Mechanica Solida Sinica

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“…Berker et al 9 modified the Ryckaert and Bellemans model by including bond-stretching and angle-bending potentials. They investigated the rheological properties of liquid n-hexadecane and were able to observe the first Newtonian regime for the viscosity.…”

Section: Introductionmentioning

confidence: 99%

“…27 Following Chynoweth et al 7 bending and torsional forces are determined by reducing such multibody interactions to pseudo-pairwise force terms obeying Newton's third law, i.e., F i j ϭϪF ji , where F i j is the force on atom i due to atom j. This approach was used by Chynoweth et al 7 to develop a parallel algorithm to simulate organic liquids and by Berker et al 9 to investigate the rheological behavior of n-hexadecane.…”

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confidence: 99%

Rheological, thermodynamic, and structural studies of linear and branched alkanes under shear

Khare¹,

Pablo²,

Yethiraj³

1997

The Journal of Chemical Physics

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The rheological, thermodynamic, and structural behavior of linear and branched alkanes in simple shear is investigated using nonequilibrium molecular-dynamics simulation of united atom model fluids. Our results for the zero-shear viscosity of pure linear alkanes as well as mixtures of alkanes are in reasonable agreement with experiment. Simulation results for intermediate molecular weight linear alkanes indicate that the simple models employed here are capable of describing the pressure and temperature dependence of the viscosity. More importantly, our calculations indicate that addition of short, flexible branches to alkanes leads to a viscosity enhancement of a factor of 2 or more, thereby offering interesting possibilities for formulation of lubricants with specific properties.

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“…[9][10][11]) and non-zero normal stress differences (e.g. [12,13]). In the preceding paper in this series [14], we described a variety of steady-state strain-rate-dependent rheological and structural properties of a C 100 H 202 melt, the longest alkane chain to which NEMD has been applied using a realistic united atom model.…”

Section: Introductionmentioning

confidence: 99%

A molecular dynamics study of a short-chain polyethylene melt.

Moore

Cui

Cochran

et al. 2000

Journal of Non-Newtonian Fluid Mechanics

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Non-equilibrium molecular dynamics (NEMD) simulations and the rheological properties of liquid n-hexadecane

Cited by 84 publications

References 18 publications

The unique properties of the solid-like confined liquid films: A large scale molecular dynamics simulation approach

The unique properties of the solid-like confined liquid films: A large scale molecular dynamics simulation approach

Rheological, thermodynamic, and structural studies of linear and branched alkanes under shear

A molecular dynamics study of a short-chain polyethylene melt.

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