2D and 3D Dense-Fluid Shear Flows via Nonequilibrium Molecular Dynamics. Comparison of Time-and-Space-Averaged Tensor Temperature and Normal Stresses from Doll's, Sllod, and Boundary-Driven Shear Algorithms

Homogeneous shear flows (with constant strainrate du/dy) are generated with the Doll's and Sllod algorithms and compared to corresponding inhomogeneous boundary-driven flows. We use one-, two-, and three-dimensional smooth-particle weight functions for computing instantaneous spatial averages. The nonlinear stress differences are small, but significant, in both two and three space dimensions. In homogeneous systems the sign and magnitude of the shearplane stress difference, P(xx) - P(yy), depend on both the thermostat type and the chosen shearflow algorithm. The Doll's and Sllod algorithms predict opposite signs for this stress difference, with the Sllod approach definitely wrong, but somewhat closer to the (boundary-driven) truth. Neither of the homogeneous shear algorithms predicts the correct ordering of the kinetic temperatures, T(xx) > T(zz) > T(yy).Comment: 34 pages with 12 figures, under consideration by Physical Review

Microscopic and Macroscopic Stress with Gravitational and Rotational Forces

Many recent papers have questioned Irving and Kirkwood's atomistic expression for stress. In Irving and Kirkwood's approach both interatomic forces and atomic velocities contribute to stress. It is the velocity-dependent part that has been disputed. To help clarify this situation we investigate [1] a fluid in a gravitational field and [2] a steadily rotating solid. For both problems we choose conditions where the two stress contributions, potential and kinetic, are significant. The analytic force-balance solutions of both these problems agree very well with a smooth-particle interpretation of the atomistic Irving-Kirkwood stress tensor.Comment: Fifteen pages with seven figures, revised according to referees' suggestions at Physical Review E. See also Liu and Qiu's arXiv contribution 0810.080

Nonlinear Stresses and Temperatures in Transient Adiabatic and Shear Flows via Nonequilibrium Molecular Dynamics -- Three Definitions of Temperature

We compare nonlinear stresses and temperatures for adiabatic shear flows, using up to 262,144 particles, with those from corresponding homogeneous and inhomogeneous flows. Two varieties of kinetic temperature tensors are compared to the configurational temperatures. This comparison leads to an improved form for the local and instantaneous smooth-particle averaged stream velocity and to a recognition of rotational contributions to the configurational temperature.Comment: 16 pages, 8 figures, stimulated by Denis Evans' comments on Hoover et alii, Physical Review E 78, 046701 (2008). Augmented 30 January 2009 in response to referees' comments at Physical Review

Remarks on NonHamiltonian Statistical Mechanics: Lyapunov Exponents and Phase-Space Dimensionality Loss

The dissipation associated with nonequilibrium flow processes is reflected by the formation of strange attractor distributions in phase space. The information dimension of these attractors is less than that of the equilibrium phase space, corresponding to the extreme rarity of nonequilibrium states. Here we take advantage of a simple model for heat conduction to demonstrate that the nonequilibrium dimensionality loss can definitely exceed the number of phase-space dimensions required to thermostat an otherwise Hamiltonian system.Comment: 5 pages, 2 figures, minor typos correcte

Time-reversed symmetry and covariant Lyapunov vectors for simple particle models in and out of thermal equilibrium

Recently, a new algorithm for the computation of covariant Lyapunov vectors and of corresponding local Lyapunov exponents has become available. Here we study the properties of these still unfamiliar quantities for a number of simple models, including an harmonic oscillator coupled to a thermal gradient with a two-stage thermostat, which leaves the system ergodic and fully time reversible. We explicitly demonstrate how time-reversal invariance affects the perturbation vectors in tangent space and the associated local Lyapunov exponents. We also find that the local covariant exponents vary discontinuously along directions transverse to the phase flow.Comment: 13 pages, 11 figures submitted to Physical Review E, 201

Lyapunov instability for a periodic Lorentz gas thermostated by deterministic scattering

In recent work a deterministic and time-reversible boundary thermostat called thermostating by deterministic scattering has been introduced for the periodic Lorentz gas [Phys. Rev. Lett. {\bf 84}, 4268 (2000)]. Here we assess the nonlinear properties of this new dynamical system by numerically calculating its Lyapunov exponents. Based on a revised method for computing Lyapunov exponents, which employs periodic orthonormalization with a constraint, we present results for the Lyapunov exponents and related quantities in equilibrium and nonequilibrium. Finally, we check whether we obtain the same relations between quantities characterizing the microscopic chaotic dynamics and quantities characterizing macroscopic transport as obtained for conventional deterministic and time-reversible bulk thermostats.Comment: 18 pages (revtex), 7 figures (postscript

Steady-state conduction in self-similar billiards

The self-similar Lorentz billiard channel is a spatially extended deterministic dynamical system which consists of an infinite one-dimensional sequence of cells whose sizes increase monotonically according to their indices. This special geometry induces a nonequilibrium stationary state with particles flowing steadily from the small to the large scales. The corresponding invariant measure has fractal properties reflected by the phase-space contraction rate of the dynamics restricted to a single cell with appropriate boundary conditions. In the near-equilibrium limit, we find numerical agreement between this quantity and the entropy production rate as specified by thermodynamics

INCORPORATION OF QUANTUM STATISTICAL FEATURES IN MOLECULAR DYNAMICS

We formulate a method for incorporating quantum fluctuations into molecular- dynamics simulations of many-body systems, such as those employed for energetic nuclear collision processes. Based on Fermi's Golden Rule, we allow spontaneous transitions to occur between the wave packets which are not energy eigenstates. The ensuing diffusive evolution in the space of the wave packet parameters exhibits appealing physical properties, including relaxation towards quantum- statistical equilibrium.Comment: 8 latex pages + 1 uuencoded ps figur

Evaluation of techniques for removal of spacecraft contaminants from activated carbon

Alternative techniques for the regeneration of carbon contaminated with various spacecraft contaminants were evaluated. Four different modes of regeneration were evaluated: (1) thermal desorption via vacuum, (2) thermal desorption via nitrogen purge, (3) in-situ catalytic oxidation of adsorbed contaminants, and (4) in-situ non-catalytic oxidation of adsorbed contaminants