Operator splitting algorithm for isokinetic SLLOD molecular dynamics.

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.

The conjugate-pairing rule for non-Hamiltonian systems.

In systems that satisfy the Conjugate Pairing Rule (CPR), the spectrum of Lyapunov exponents is symmetric. The sum of each conjugate pair of exponents is identical. Since in dissipative systems the sum of all the exponents is the entropy production divided by Boltzmann's constant, the calculation of transport coefficients from the Lyapunov exponents is greatly simplified in systems that satisfy CPR.

Multiple nonequilibrium steady states for one-dimensional heat flow.

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 traveling wave (soliton), and (ii) chaotic motion throughout the entire simulation. The percentage of the soliton-generating trajectories is zero for small field strength f(e), but increases sharply to unity over a critical region of the parameter f(e).

Chaos, ergodic convergence, and fractal instability for a thermostated canonical harmonic oscillator.

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 (instantaneous growth rates of a comoving corotating phase-space hypersphere) exhibits singularities like those found earlier for Hamiltonian chaos, reinforcing the notion that chaos requires kinetic-as opposed to statistical-study, both at and away from equilibrium.

Nonequilibrium molecular dynamics simulations of heat flow in one-dimensional lattices.

We study the use of the Evans nonequilibrium molecular dynamics (NEMD) heat flow algorithm for the computation of the heat conductivity in one-dimensional lattices. For the well-known Fermi-Pasta-Ulam 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 generated in molecular dynamics simulations starting from random initial conditions. Such solitons are stable and travel with supersonic speeds.