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Molecular dynamics study of the nano-rheology of n-dodecane confined between planar surfaces

J. Chem. Phys. 118, 8941 (2003); doi:10.1063/1.1568084

Issue Date: 15 May 2003

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S. T. Cui
Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee 37996-2200
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6224

C. McCabe
Department of Chemical Engineering, Colorado School of Mines, Golden, Colorado 80401
Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee 37996-2200

P. T. Cummings
Department of Chemical Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604

H. D. Cochran
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6224
Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee 37996-2200
Realistic molecular simulations agree with previously published surface force experiments that n-dodecane confined between mica surfaces displays shear-thinning starting at shear rate orders of magnitude less than in the bulk fluid. We probe the origin of this behavior by studying rotational and diffusional relaxations in the simulated fluid and find a freezing-out of the rotational degrees of freedom and a power-law diffusional relaxation, resulting in over seven orders of magnitude increase in the relaxation time. ©2003 American Institute of Physics.
History: Received 24 May 2002; accepted 25 February 2003
Permalink: http://link.aip.org/link/?JCPSA6/118/8941/1
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KEYWORDS and PACS

Keywords
PACS
  • 83.10.Rs
    Computer simulation of molecular and particle dynamics in rheology
  • 71.15.Pd
    Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure) including Car–Parinello
  • 66.10.Cb
    Diffusion and thermal diffusion in liquids
  • YEAR: 2003

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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