In this paper, the non-Newtonian behaviour of a simple fluid is simulated via three different non-equilibrium molecular dynamics (NEMD) algorithms: boundary-driven shear; homogeneous shear; and reverse-NEMD (RNEMD). The pros and cons of each approach are discussed and results are compared. It is found that the accessible shear rate is very limited when using boundary-driven shear and RNEMD, whereas homogeneous shear is capable of imposing a substantially higher shear rate. However, the boundary-driven shear reproduces rheological experiment setups and the RNEMD yields much better statistically calculated properties. The material functions, velocity profiles, and microstructures of the fluid are examined and the formations of fluid structures are elucidated. The homogeneous shear is shown to be the most appropriate NEMD method to simulate fluids under strong shear, with the smallest number of limitations.
Evans D. J.,Hanley H. J. M.,Hess S..Non-Newtonian phenomena in simple fluids.Phys. Today. 1984;37:26-33
2.
Bushan B.Boca Raton, FL: CRC Press; 2000:
3.
Gao J.,Luedtke W. D.,Landman U..Structures, solvation forces and shear of molecular films in a rough nano-confinement.Tribol. Lett.. 2000;9:3-13
4.
Haile J. M.New York, NY: Wiley-Interscience; 1997:
5.
Evans D. J.,Morris G. P.Statistical mechanics of nonequilibrium liquids. London, UK: Academic Press; 1990:
6.
Koplik J.,Banavar J. R.,Willemsen J. F..Molecular dynamics of fluid flow at solid surfaces.Phys. Fluids A, Fluid Dyn.. 1989;1 (5): 781-794
7.
Heinbuch U.,Fischer J..Liquid flow in pores - slip, no-slip, or multilayer sticking.Phys. Rev. A, Stat. Phys. Plasmas Fluids Relat. Interdiscip. Top.. 1989;40:1144-1146
8.
Thompson P. A.,Robbins M. O..Simulations of contact line motion: slip and the dynamic contact angle.Phys. Rev. Lett.. 1989;60:1282-1285
9.
Martini A.,Liu Y.,Snurr R. Q.,Wang Q. J..Molecular dynamics characterization of thin film viscosity for EHL simulation.Tribol. Lett.. 2006;21 (3): 217-225
10.
Priezjev N. V..Rate-dependent slip boundary conditions for simple fluids.Phys. Rev. E, Stat. Nonlinear Soft Matter Phys.. 2007;75:051605
11.
Liem S. Y.,Brown D.,Clarke J. H. R..Investigation of the homogeneous-shear nonequilibrium-molecular-dynamics method.Phys. Rev. A, Stat. Phys. Plasmas Fluids Relat. Interdiscip. Top.. 1992;45:3706-3713
12.
Allen M. P.,Tildesley D. J.Computer simulation of liquids. New York, NY: Oxford University Press; 1987:
13.
Erpenbeck J. J..Shear viscosity of the hard-sphere fluid via nonequilibrium molecular dynamics.Phys. Rev. Lett.. 1984;52:1333-1335
14.
Loose W.,Hess S..Rheology of dense model fluids via nonequilibrium molecular dynamics: shear shinning and ordering transition.Rheologica Acta. 1989;28:91-101
15.
Loose W.,Ciccotti G..Temperature and temperature control in nonequilibrium-molecular-dynamics simulations of the shear flow of dense liquids.Phys. Rev. A, Stat. Phys. Plasmas Fluids Relat. Interdiscip. Top., Phys.. 1992;45 (6): 3859-3866
16.
Bagchi K.,Balasubramanian S.,Mundy C. J.,Klein M. L..Profile unbiased thermostat with dynamical streaming velocities.J. Chem. Phys.. 1996;105:11183-11189
17.
Evans D. J.,Morris G. P..Shear thickening and turbulence in simple fluids.Phys. Rev. Lett.. 1986;56:2172-2175
18.
Travis K. P.,Davis P. J.,Evans D. J..Erratum: Thermostats for molecular fluids undergoing shear flow: application to liquid chlorine.J. Chem. Phys.. 1995;103:10638
19.
Delhommelle J.,Petravic J.,Evans D. J..Reexamination of string phase and shear thickening in simple fluids.Phys. Rev. E, Stat. Nonlinear Soft Matter Phys.. 2003;68:031201
20.
Müller-Plathe F..Reversing the perturbation in nonequilibrium molecular dynamics: an easy way to calculate the shear viscosity of fluids.Phys. Rev. E, Stat. Nonlinear Soft Matter Phys.. 1999;59 (5): 4894-4898
21.
Tenney C. M.,Maginn E. J..Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics.J. Chem. Phys.. 2010;132:014103
22.
Irving J. H.,Kirkwood J. G..The statistical mechanical theory of transport processes. 4. The equations of hydrodynamics.J. Chem. Phys.. 1950;18:817-829
23.
Hess S..Similarities and differences in the nonlinear flow behavior of simple and of molecular liquids.Physica A. 1983;118:79-104
24.
Woodcock L. V..Origins of shear dilatancy and shear thickening phenomena.Chem. Phys. Lett.. 1984;111 (4-5): 455-461
25.
Morrison F. A.Understanding rheology. New York, NY: Oxford University Press; 2001:
26.
Lees A. W.,Edwards S. F..Computer study of transport processes under extreme conditions.J. Phys., Part C: Solid State Phys.. 1972;5:1921-&
27.
Plimpton S. J..Fast parallel algorithms for short-range molecular dynamics.J. Comput. Phys.. 1995;117:1-19
28.
Martyna G. J.,Klein M. L..Nosé-Hoover chains: the canonical ensemble via continuous dynamics.J. Chem. Phys.. 1992;97 (4): 2635-2643
Yong X.,Zhang L. T..Investigating liquid solid interfacial phenomena in a Couette flow at nano-scale.Phys. Rev. E, Stat. Nonlinear Soft Matter Phys.. 2010;82:056313
31.
Delhommelle J.,Petravic J.,Evans D. J..Non-Newtonian behavior in simple fluids.J. Chem. Phys.. 2004;120:6117-6123
32.
Gray R. A.,Chynoweth S.,Michopoulos Y.,Pawley G. S..Shear localisation in simulated fluid.Europhys. Lett.. 1998;43 (5): 491-496
