Shock-wave compression and Joule-Thomson expansion.

Structurally stable atomistic one-dimensional shock waves have long been simulated by injecting fresh cool particles and extracting old hot particles at opposite ends of a simulation box. The resulting shock profiles demonstrate tensor temperature, Txx≠Tyy and Maxwell's delayed response, with stress lagging strain rate and heat flux lagging temperature gradient. Here this same geometry, supplemented by a short-ranged external "plug" field, is used to simulate steady Joule-Kelvin throttling flow of hot dense fluid through a porous plug, producing a dilute and cooler product fluid.

Well-posed two-temperature constitutive equations for stable dense fluid shock waves using molecular dynamics and generalizations of Navier-Stokes-Fourier continuum mechanics.

Guided by molecular dynamics simulations, we generalize the Navier-Stokes-Fourier constitutive equations and the continuum motion equations to include both transverse and longitudinal temperatures. To do so we partition the contributions of the heat transfer, the work done, and the heat flux vector between the longitudinal and transverse temperatures. With shockwave boundary conditions time-dependent solutions of these equations converge to give stationary shockwave profiles. The profiles include anisotropic temperature and can be fitted to molecular dynamics results, demonstrating the utility and simplicity of a two-temperature description of far-from-equilibrium states.

Tensor temperature and shock-wave stability in a strong two-dimensional shock wave.

The anisotropy of temperature is studied here in a strong two-dimensional shock wave, simulated with conventional molecular dynamics. Several forms of the kinetic temperature are considered, corresponding to different choices for the local instantaneous stream velocity. A local particle-based definition omitting any "self"-contribution to the stream velocity gives the best results. The configurational temperature is not useful for this shock-wave problem. The configurational temperature is subject to a shear instability and can give local negative temperatures in the vicinity of the shock front. The decay of sinusoidal shock-front perturbations shows that strong two-dimensional planar shock waves are stable to such perturbations.

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 of temperatures led us to two findings beyond our original goal of analyzing shear algorithms. First, we found an improved form for local instantaneous velocity fluctuations, as calculated with smooth-particle weighting functions. Second, we came upon the previously unrecognized contribution of rotation to the configurational temperature.

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 (i) a fluid in a gravitational field and (ii) 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.

Simulation of two- and three-dimensional dense-fluid shear flows via nonequilibrium molecular dynamics: comparison of time-and-space-averaged stresses from homogeneous Doll's and Sllod shear algorithms with those from boundary-driven shear.

Homogeneous shear flows (with constant strainrate dv(x)/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 normal-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, Pxx-Pyy, depend on both the thermostat type and the chosen shearflow algorithm. The Doll's and Sllod algorithms predict opposite signs for this normal-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: Txx > Tzz > Tyy.

Nonequilibrium temperature and thermometry in heat-conducting phi4 models.

We analyze temperature and thermometry for simple nonequilibrium heat-conducting models. We also show in detail, for both two- and three-dimensional systems, that the ideal-gas thermometer corresponds to the concept of a local instantaneous mechanical kinetic temperature. For the phi4 models investigated here the mechanical temperature closely approximates the local thermodynamic equilibrium temperature. There is a significant difference between the kinetic temperature and nonlocal configurational temperature. Neither obeys the predictions of extended irreversible thermodynamics. Overall, we find that the kinetic temperature, as modeled and imposed by the Nosé-Hoover thermostats developed in 1984, provides the simplest means for simulating, analyzing, and understanding nonequilibrium heat flows.

Hamiltonian dynamics of thermostated systems: two-temperature heat-conducting phi4 chains.

We consider and compare four Hamiltonian formulations of thermostated mechanics, three of them kinetic, and the other one configurational. Though all four approaches "work" at equilibrium, their application to many-body nonequilibrium simulations can fail to provide a proper flow of heat. All the Hamiltonian formulations considered here are applied to the same prototypical two-temperature "phi4" model of a heat-conducting chain. This model incorporates nearest-neighbor Hooke's-Law interactions plus a quartic tethering potential. Physically correct results, obtained with the isokinetic Gaussian and Nose-Hoover thermostats, are compared with two other Hamiltonian results. The latter results, based on constrained Hamiltonian thermostats, fail to model correctly the flow of heat.

Smooth-particle phase stability with generalized density-dependent potentials.

Stable fluid and solid particle phases are essential to the simulation of continuum fluids and solids using smooth particle applied mechanics. We show that density-dependent potentials, such as Phi rho=1/2 Sigma(rho-rho 0)2, along with their corresponding constitutive relations, provide a simple means for characterizing fluids and that special stabilization potentials, with density gradients or curvatures, such as Phi inverted Delta rho=1/2 Sigma(inverted Delta rho)2, not only stabilize crystalline solid phases (or meshes) but also provide a surface tension which is missing in the usual density-dependent-potential approach. We illustrate these ideas for two-dimensional square, triangular, and hexagonal lattices.

Smooth-particle applied mechanics: Conservation of angular momentum with tensile stability and velocity averaging.

Smooth-particle applied mechanics (SPAM) provides several approaches to approximate solutions of the continuum equations for both fluids and solids. Though many of the usual formulations conserve mass, (linear) momentum, and energy, the angular momentum is typically not conserved by SPAM. A second difficulty with the usual formulations is that tensile stress states often exhibit an exponentially fast high-frequency short-wavelength instability, "tensile instability." We discuss these twin defects of SPAM and illustrate them for a rotating elastic body. We formulate ways to conserve angular momentum while at the same time delaying the symptoms of tensile instability for many sound-traversal times. These ideas should prove useful in more general situations.

Fluctuations, convergence times, correlation functions, and power laws from many-body Lyapunov spectra for soft and hard disks and spheres.

The dynamical instability of many-body systems is best characterized through the time-dependent local Lyapunov spectrum [lambda(j)], its associated comoving eigenvectors [delta(j)], and the "global" time-averaged spectrum []. We study the fluctuations of the local spectra as well as the convergence rates and correlation functions associated with the delta vectors as functions of j and system size N. All the number dependences can be described by simple power laws. The various powers depend on the thermodynamic state and force law as well as system dimensionality.

Chaos and irreversibility in simple model systems.

The multifractal link between chaotic time-reversible mechanics and thermodynamic irreversibility is illustrated for three simple chaotic model systems: the Baker Map, the Galton Board, and many-body color conductivity. By scaling time, or the momenta, or the driving forces, it can be shown that the dissipative nature of the three thermostated model systems has analogs in conservative Hamiltonian and Lagrangian mechanics. Links between the microscopic nonequilibrium Lyapunov spectra and macroscopic thermodynamic dissipation are also pointed out. (c) 1998 American Institute of Physics.

Lyapunov instability of two-dimensional fluids: Hard dumbbells.

We generalize Benettin's classical algorithm for the computation of the full Lyapunov spectrum to the case of a two-dimensional fluid composed of linear molecules modeled as hard dumbbells. Each dumbbell, two hard disks of diameter sigma with centers separated by a fixed distance d, may translate and rotate in the plane. We study the mixing between these qualitatively different degrees of freedom and its influence on the full set of Lyapunov exponents. The phase flow consists of smooth streaming interrupted by hard elastic collisions. We apply the exact collision rules for the differential offset vectors in tangent space to the computation of the Lyapunov exponents, and of time-averaged offset-vector projections into various subspaces of the phase space. For the case of a homogeneous mass distribution within a dumbbell we find that for small enough d/sigma, depending on the density, the translational part of the Lyapunov spectrum is decoupled from the rotational part and converges to the spectrum of hard disks. (c) 1998 American Institute of Physics.