Dennis J. Isbister

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The authors thermostat a qp harmonic oscillator using the two additional control variables zeta and xi to simulate Gibbs' canonical distribution. In contrast to the motion of purely Hamiltonian systems, the thermostated oscillator motion is completely ergodic, covering the full four-dimensional [q,p,zeta,xi] phase space. The local Lyapunov spectrum(More)
We study the use of the Evans Nonequilibrium Molecular Dynamics (NEMD) heat flow algorithm for the computation of the heat conductivity in onedimensional lattices. For the well-known Fermi-Pasta-Ulam (FPU) model, it is shown that when the heat field strength is greater than a certain critical value (which depends on the system size) solitons can be(More)
We apply an operator splitting method to develop a simulation algorithm that has complete analytical solutions for the Gaussian thermostated SLLOD equations of motion [D. J. Evans and G. P. Morriss, Phys. Rev. A 30, 1528 (1984)] for a system under shear. This leads to a homogeneous algorithm for performing both equilibrium and nonequilibrium isokinetic(More)
The effects of skin depth on gamma detected single pulse Nuclear Magnetic Resonance on Oriented Nuclei (NMRON) signals are theoretically explored for narrow, intermediate and broad line metallic samples, using the density matrix approach describing a pure Zeeman system. It is shown that the skin effect distortion of the signal can dominate over intermediate(More)
A nonequilibrium molecular dynamics model of heat flow in one-dimensional lattices is shown to have multiple steady states for any fixed heat field strength f(e) ranging from zero to a certain positive value. We demonstrate that, depending on the initial conditions, there are at least two possibilities for the system's evolution: (i) formation of a stable(More)
An investigation has been carried out into the effectiveness of using symplectic/operator splitting generated algorithms for the evaluation of transport coefficients in Lennard–Jones fluids. Equilibrium molecular dynamics is used to revisit the Green–Kubo calculation of these transport coefficients through integration of the appropriate correlation(More)
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