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An Examination Of The Validity Of Nonequilibrium Molecular-Dynamics Simulation Algorithms For Arbitrary Steady-State Flows, David J. Keffer, Brian J. Edwards, Chunggi Baig
An Examination Of The Validity Of Nonequilibrium Molecular-Dynamics Simulation Algorithms For Arbitrary Steady-State Flows, David J. Keffer, Brian J. Edwards, Chunggi Baig
Faculty Publications and Other Works -- Chemical and Biomolecular Engineering
Nonlinear-response theory of nonequilibrium molecular-dynamics simulation algorithms is considered under the imposition of an arbitrary steady-state flow field. It is demonstrated that the SLLOD and DOLLS algorithms cannot be used for general flows, although the SLLOD algorithm is rigorous for planar Couette flow. Following the same procedure used to establish SLLOD as the valid algorithm for planar Couette flow [ D. J. Evans and E. P. Morriss, Phys. Rev. A 30, 1528 (1984) ], it is demonstrated that the p-SLLOD algorithm is valid for arbitrary flows and produces the correct nonlinear response of the viscous pressure tensor.
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 …
A Proper Approach For Nonequilibrium Molecular Dynamics Simulations Of Planar Elongational Flow, David J. Keffer, C. Baig, B. J. Edwards, H. D. Cochran
A Proper Approach For Nonequilibrium Molecular Dynamics Simulations Of Planar Elongational Flow, David J. Keffer, C. Baig, B. J. Edwards, H. D. Cochran
Faculty Publications and Other Works -- Chemical and Biomolecular Engineering
We present nonequilibrium molecular dynamics simulations of planar elongational flow (PEF) by an algorithm proposed by Tuckerman et al. [J. Chem. Phys. 106, 5615 (1997)] and theoretically elaborated by Edwards and Dressler [J. Non-Newtonian, Fluid Mech. 96, 163 (2001)], which we shall call the proper-SLLOD algorithm, or p-SLLOD for short. [For background on names of algorithms see W. G. Hoover, D. J. Evans, R. B. Hickman, A. J. C. Ladd, W. T. Ashurst, and B. Moran, Phys. Rev. A 22, 1690 (1980) and D. J. Evans and G. P. Morriss, Phys. Rev. A 30, 1528 (1984).] We show that there …