title: Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing rule.
abstract: In this work we characterize the chaotic properties of atomic fluids subjected to planar mixed flow, which is a linear combination of planar shear and elongational flows, in a constant temperature thermodynamic ensemble. With the use of a recently developed nonequilibrium molecular dynamics algorithm, compatible and reproducible periodic boundary conditions are realized so that Lyapunov spectra analysis can be carried out for the first time. Previous studies on planar shear and elongational flows have shown that Lyapunov spectra organize in different ways, depending on the character of the defining equations of the system. Interestingly, planar mixed flow gives rise to chaotic spectra that, on one hand, contain elements common to those of shear and elongational flows but also show peculiar, unique traits. In particular, the influence of the constituent flows in regards to the conjugate-pairing rule (CPR) is analyzed. CPR is observed in homogeneously thermostated systems whose adiabatic (or unthermostated) equations of motion are symplectic. We show that the component associated with the shear tends to selectively excite some of those degrees, and is responsible for violations in the rule.
authors.affiliation: Centre for Molecular Simulation, Swinburne University of Technology Hawthorn, Victoria 3122, Australia. s.bernardi@griffith.edu.au
authors.forename: Stefano
authors.initials: S
authors.lastname: Bernardi
authors.forename: Federico
authors.initials: F
authors.lastname: Frascoli
authors.forename: Debra J
authors.initials: DJ
authors.lastname: Searles
authors.forename: B D
authors.initials: BD
authors.lastname: Todd
mesh_terms: D000465:Algorithms; D001703:Biophysics / Q000379:methods*; D056004:Molecular Dynamics Simulation; D012212:Rheology; D013057:Spectrum Analysis; D013499:Surface Properties; D013816:Thermodynamics