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Rheological And Structural Studies Of Linear Polyethylene Melts Under Planar Elongational Flow Using Nonequilibrium Molecular Dynamics Simulations, David J. Keffer, C. Baig, B. J. Edwards, H. D. Cochran, V. A. Harmandaris
Rheological And Structural Studies Of Linear Polyethylene Melts Under Planar Elongational Flow Using Nonequilibrium Molecular Dynamics Simulations, David J. Keffer, C. Baig, B. J. Edwards, H. D. Cochran, V. A. Harmandaris
Faculty Publications and Other Works -- Chemical and Biomolecular Engineering
We present various rheological and structural properties of three polyethylene liquids, C50H102, C78H158, and C128H258, using nonequilibrium molecular dynamics simulations of planar elongational flow. All three melts display tension-thinning behavior of both elongational viscosities, η1 and η2. This tension thinning appears to follow the power law with respect to the elongation rate, i.e., η ∼ Eb, where the exponent b is shown to be approximately −0.4 for η1 and η2. More specifically, b of η1 is shown to be …
Rheological And Structural Studies Of Liquid Decane, Hexadecane, And Tetracosane Under Planar Elongational Flow Using Nonequilibrium Molecular-Dynamics Simulations, David J. Keffer, C. Baig, B. J. Edwards, H. D. Cochran
Rheological And Structural Studies Of Liquid Decane, Hexadecane, And Tetracosane Under Planar Elongational Flow Using Nonequilibrium Molecular-Dynamics Simulations, David J. Keffer, C. Baig, B. J. Edwards, H. D. Cochran
Faculty Publications and Other Works -- Chemical and Biomolecular Engineering
We report for the first time rheological and structural properties of liquid decane, hexadecane, and tetracosane using nonequilibrium molecular-dynamics (NEMD) simulations under planar elongational flow (PEF). The underlying NEMD algorithm employed is the so-called p-SLLOD algorithm [ C. Baig, B. J. Edwards, D. J. Keffer, and H. D. Cochran, J. Chem. Phys. 122, 114103 (2005) ]. Two elongational viscosities are measured, and they are shown not to be equal to each other, indicating two independent viscometric functions in PEF. With an appropriate definition, it is observed that the two elongational viscosities converge to each other at very low elongation …