TITLE

Viscosity calculations of n-alkanes by equilibrium molecular dynamics

AUTHOR(S)
Mondello, Maurizio; Grest, Gary S.
PUB. DATE
June 1997
SOURCE
Journal of Chemical Physics;6/8/1997, Vol. 106 Issue 22, p9327
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Presents shear velocity results obtained using extensive equilibrium molecular dynamics simulations. Equivalence of the Green-Kubo and Einstein approach to the calculation of viscosity in both the atomic and molecular representations; Molecular factors determining the low-temperature liquid-state transport properties.
ACCESSION #
4149084

 

Related Articles

  • Comparison of shear flow of hexadecane in a confined geometry and in bulk. Stevens, Mark J.; Mondello, Maurizio; Grest, Gary S.; Cui, S.T.; Cochran, H.D.; Cumings, P.T. // Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p7303 

    Compares the shear flow of hexadecane in a confined geometry and in bulk. Non-equilibrium molecular dynamics simulations of bulk hexadecane; Stiffness of hexadecane and its high melting temperature; Effect of the increase in the strength of wall-fluid interaction.

  • Nonequilibrium phase diagram of a polydisperse system: A molecular dynamics study. Komatsugawa, Hiroshi; Nosé, Shuichi // Journal of Chemical Physics;6/22/2000, Vol. 112 Issue 24 

    We investigate the structural changes of a polydisperse system undergoing an oscillator shear flow by use of a nonequilibrium molecular dynamics simulation. The nonequilibrium phase diagrams are investigated in the space of the amplitude of the shear rate and the number density at several...

  • Comparison of planar shear flow and planar elongational flow for systems of small molecules. Matin, M. L.; Daivis, P. J.; Todd, B. D. // Journal of Chemical Physics;11/22/2000, Vol. 113 Issue 20 

    We use nonequilibrium molecular dynamics to simulate steady state planar shear flow and planar elongational flow of fluids of small molecules at constant volume and temperature. The systems studied are Lennard-Jones diatomic molecules (chlorine), and a series of linear Lennard-Jones molecules...

  • Nonequilibrium molecular dynamics study of shear flow in soft disks. Heyes, D. M.; Morriss, G. P.; Evans, D. J. // Journal of Chemical Physics;11/1/1985, Vol. 83 Issue 9, p4760 

    Nonequilibrium molecular dynamics calculations of homogeneous shear flow in two dimensions have been performed on soft disks close to the freezing transition. Simulations at discrete shear rates, γ, reveal complex phase changes and dynamical behavior during extensive shear thinning and a...

  • Some physical consequences of large shear rates on simple liquids. Heyes, D. M. // Journal of Chemical Physics;7/15/1986, Vol. 85 Issue 2, p997 

    The structural and dynamical changes that take place in simple liquids and glasses during extreme shear thinning are investigated by nonequilibrium molecular dynamics (NEMD). Simulations performed on the Lennard-Jones liquid at states close to the triple point reveal long range order...

  • Evaluating shear viscosity: Power dissipated versus entropy produced. Holian, Brad Lee // Journal of Chemical Physics;12/1/2002, Vol. 117 Issue 21, p9567 

    For nonequilibrium molecular-dynamics simulations of shear flow in a fluid, we show that evaluation of the shear viscosity by means of an expression derived from the dissipated mechanical power is an order of magnitude more efficient than that for entropy production (heat flow into the thermostat).

  • Orientational ordering and disordering of a simple dipolar fluid under shear flow. McWhirter, J. Liam; Patey, G. N. // Journal of Chemical Physics;11/15/2002, Vol. 117 Issue 19, p9016 

    Nonequilibrium molecular dynamics simulations are performed for a simple dipolar fluid under planar Couette flow. Under this shear flow, the fluid's spatial structure becomes distorted, and the pair distribution function is anisotropic. At low shear rates, the dipoles respond to this distortion...

  • Nonequilibrium molecular dynamics study of shear and shear-free flows in simple fluids. Baranyai, András; Cummings, Peter T. // Journal of Chemical Physics;12/15/1995, Vol. 103 Issue 23, p10217 

    Nonequilibrium molecular dynamics simulations have been performed in order to compare the characteristics of planar Couette, planar elongation, uniaxial stretching, and biaxial stretching flows in simple fluids at different strain rates. After deriving the periodic boundary conditions for...

  • Shear flow at liquid–liquid interfaces. Padilla, Paz; Toxvaerd, So\ren; Stecki, J. // Journal of Chemical Physics;7/8/1995, Vol. 103 Issue 2, p716 

    Two nonmiscible liquids separated by planar interfaces and undergoing shear flow have been simulated with nonequilibrium molecular dynamics (NEMD) methods. A homogeneous shear scheme was used for imposing shear flow in the system. The homogeneous shear algorithm needs to be combined with a...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics