A laser-induced fluorescence study of OH desorption from Pt(111) during oxidation of hydrogen in O2 and decomposition of water
The desorption of OH radicals from Pt(111) at high temperature, 1000 K, during the water formation (H2+1/2 O2H2O) and water decomposition reactions, respectively, was investigated using the laser-indu...
The desorption of OH radicals from Pt(111) at high temperature, 1000 K, during the water formation (H2+1/2 O2H2O) and water decomposition reactions, respectively, was investigated using the laser-indu...
Microrheological modeling of weakly aggregated dispersions
A microrheological model of aggregating dispersions is proposed in which the shear stress is estimated as the sum of hydrodynamic and structural parts. The former is attributed to the hydrodynamic cor...
A microrheological model of aggregating dispersions is proposed in which the shear stress is estimated as the sum of hydrodynamic and structural parts. The former is attributed to the hydrodynamic cor...
Transport properties of polymer melts from nonequilibrium molecular dynamics
J. Chem. Phys. 102, 5836 (1995); doi:10.1063/1.469316
Issue Date: 8 April 1995
You are not logged in to this journal. Log in
We report new results for polymer melts of bead-spring chain molecules obtained by nonequilibrium molecular dynamics simulations of a Couette flow. The beads of these molecules are connected by finitely extendable nonlinear springs. A multiple time scales algorithm has been extended to nonequilibrium situations for integration of the equations of motion. Our model fluids exhibit shear thinning and nonzero normal-stress differences. We have performed simulations both at constant volume and at constant pressure for melts of linear chains of up to 50 beads. We find that, at constant pressure, the density of long chain melts increases significantly with shear rate. We also report results of simulations for branched chain models. We find that the length of the side groups largely enhances the viscosity at low shear rates. ©1995 American Institute of Physics.
| History: | Received 28 November 1994; accepted 29 December 1994 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/102/5836/1 |
| BUY THIS ARTICLE | (US$28) |
|
|
Connotea
CiteULike
del.icio.us
BibSonomy
KEYWORDS and PACS
POLYMERS,
MELTS,
NONEQUILIBRIUM,
MOLECULAR DYNAMICS CALCULATIONS,
CHAINS,
SPRINGS,
SIMULATION,
COUETTE FLOW,
NONLINEAR PROBLEMS,
ALGORITHMS,
EQUATIONS OF MOTION,
RHEOLOGY,
SHEAR,
STRESSES,
VOLUME,
PRESSURE,
DENSITY,
VISCOSITY
- 83.20.Jp
Rheology Constitutive relations Computer simulation - 83.50.Lh
Rheology Deformation; material flow Interfacial and free surface flows; slip - 83.10.Nn
Rheology Fundamentals and general Polymer dynamics - 61.25.Hq
Structure of solids and liquids; crystallography Studies of specific liquid structures Macromolecular and polymer solutions; polymer melts - YEAR: 1995
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (18)
For access to fully linked references, you need to log in.
For access to fully linked references, you need to Log in.
- B. Z. Dlugogorki, M. Grmela, and P. J. Carreau, J. Non-Newtonian Fluid Mech., 48:303–335, 1993.
- B. Z. Dlugogorki, M. Grmela, and P. J. Carreau.
J. Non-Newtonian Fluid Mech. 49, 23 (1993 ). - J. J. de Pablo, M. Laso, and U. W. Suter, J. Chem. Phys. 96, 6157 (1992).
- M. Kroger, W. Loose, and S. Hess,
J. Rheol. 37, 1057 (1993 ). - O. Teleman and B. Jonsson.
J. Comput. Chem. 7, 58 (1986 ). - M. Tuckerman, B. J. Berne, and G. J. Martyna . J. Chem. Phys. 97, 1990 (1990).
- M. Watanabe and M. Karplus. J. Chem. Phys. 99, 8063 (1993).
- D. Gromov and J. J. de Pablo (unpublished).
- D. J. Evans and G. P. Morris. Statistical Mechanics of Nonequilibrium Liquids (Academic, New York, 1990).
- D. J. Evans and B. L. Holian, J. Chem. Phys. 83, 4069 (1985).
- W. G. Hoover. Phys. Rev. A,31, 1695 (1985).
- S. Nosé, J. Chem. Phys. 81, 511 (1984).
- R. B. Bird, C. F. Curtiss, R. C. Armstrong, and O. Hassager, Dynamics of Polymeric Liquids, Kinetic Theory, 2nd ed. (Wiley-Interscience, New York, 1987), Vol. 2.
- R. B. Bird, C. F. Curtiss, R. C. Armstrong, and O. Hassager, Dynamics of Polymeric Liquids, Fluid Mechanics, 2nd ed. (Wiley-Interscience, New York, 1987), Vol. 1.
- M. Doi and S. F. Edwards, The Theory of Polymer Dynamics (Clarendon, Oxford, 1986).
- P. J. Daivis and D. J. Evans, J. Chem. Phys. 100, 541 (1994).
- W. G. Hoover, D. J. Evans, R. B. Hickamn, A. J. C. Ladd, W. T. Ashurst, and B. Moran, Phys. Rev. A 22, 1690 (1980).
- D. J. Evans and G. P. Morriss, Phys. Rev. A 30, 1528 (1984).
