Simulation of organic liquids using pseudo-pairwise interatomic forces on a toroidal transputer array

Chynoweth, S.; Klomp, U.C.; Scales, L. E.

doi:10.1016/0010-4655(91)90102-q

Cited by 37 publications

(10 citation statements)

References 8 publications

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“…As with pressure effects, there are several viscositytemperature equations in the literature (28). One of these, an equation analogous to equation (7), has been extensively used for typical lubricants (29):…”

Section: Temperature Effectsmentioning

confidence: 99%

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Simulated Non-Newtonian Lubricant Behaviour under Extreme Conditions

Chynoweth

Coy

Michopoulos

1995

Proceedings of the Institution of Mechanical Engineers, Part J:

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Equilibrium and non-equilibrium molecular dynamics techniques are used to simulate a molecular liquid (n-hexadecane) at extreme physical conditions (high temperatures, pressures and shear rates), typical of those encountered in many elastohydrodynamic lubrication applications, and to study the effects of pressure and temperature on the calculated rheological properties. Pressure and temperature effects are found to be more pronounced at low shear rates than at high shear rates, where the non-Newtonian behaviour is dominated by the strong external kinematic effects. The observed non-Newtonian behaviour of the pressure and temperature coeficients of viscosity and the variation of certain molecular geometric functions calculated to assist the microscopic understanding are combined to provide a possible explanation for the phenomenon of limiting shear stress under elastohydrodynamic lubrication conditions. Further implications for the behaoiour of lubricant-like molecules in practical applications are also discussed.

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Section: Temperature Effectsmentioning

confidence: 99%

“…To obtain such an expression, equations (3) and (7) have been combined to give the following generalized shear-dependent expression for the viscosity-pressure coefficient:…”

Section: 11mentioning

confidence: 99%

Simulated Non-Newtonian Lubricant Behaviour under Extreme Conditions

Chynoweth

Coy

Michopoulos

1995

Proceedings of the Institution of Mechanical Engineers, Part J:

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“…(1)- (5) are obtained by differentiation with respect to the position vector of each site. 13 A canonical ensemble of fixed N (number of particles), V (volume of fixed zeolite framework), and T (temperature) is chosen for the simulation ensemble. Gauss's principle of least constraint 14 is used to maintain the system at a constant temperature.…”

Section: Molecular Models and Molecular Dynamics Simulationsmentioning

confidence: 99%

Molecular Dynamics Simulation Studies of Zeolite-A. 3. Structure and Dynamics of Na+ Ions and Water Molecules in a Rigid Zeolite-A

Lee¹,

Moon²,

Choi³

et al. 1994

J. Phys. Chem.

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In the present paper, we report a molecular dynamics (MD) simulation study for the structure and dynamics of H + ions in non-rigid dehydrated H12-A zeolite framework at 298.15 K, using the same method we used in our previous studies of rigid and non-rigid zeolite-A frameworks. It is found that two different structures appear, depending on the choice of the Lennard-Jones parameter (σ) for the H + ion, as is also observed in the study of rigid dehydrated H12-A zeolite framework, but the ranges of σ are different for the two structures. It is also found that some of the H + ions exchanged their sites without changing the number of H + ions at each site. The agreement between experimental and calculated structural parameters for non-rigid dehydrated H12-A zeolite is generally quite good. The calculated IR spectrum by Fourier transform of the total dipole moment auto-correlation function shows two major peaks, one around 2700 cm -1 and the other around 7000 cm -1 . The former appears in the calculated IR spectra of non-rigid zeolite-A framework only system and the latter remains unexplained except, perhaps, as an indication of a new formation of a vibrational mode of the framework due to the adsorption of the H + ions.

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“…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. Though only very high strain rates (γ ≥ 10 8 s) are accessible to these simulation studies of alkanes, such conditions are commonly experienced by lubricants in engines and other machinery (γ ≥ 10 7 s −1 [15]). Experimental data in the viscoelastic regime for these short-chain systems are not available due to the high rates of shear that are required.…”

Section: Introductionmentioning

confidence: 99%