Efficient Algorithms for Many-Body Hard Particle Molecular Dynamics

Cordero, Patricio; Risso, Dino

doi:10.1006/jcph.1993.1219

Cited by 134 publications

(92 citation statements)

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“…We use periodic boundary conditions in the z direction. For hard spheres, we use an event-driven algorithm [5,6] at fixed packing fraction φ and periodically rescale velocities to keep the temperature within 1% of the desired value. For soft spheres, we use a conventional molecular dynamics algorithm that numerically integrates classical equations of motion.…”

Section: Model and Methodsmentioning

confidence: 99%

Universal jamming phase diagram in the hard-sphere limit

2011

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We present a new formulation of the jamming phase diagram for a class of glass-forming fluids consisting of spheres interacting via finite-ranged repulsions at temperature T , packing fraction φ or pressure p, and applied shear stress Σ. We argue that the natural choice of axes for the phase diagram are the dimensionless quantities T /pσ 3 , pσ 3 / , and Σ/p, where T is the temperature, p is the pressure, Σ is the stress, σ is the sphere diameter, is the interaction energy scale, and m is the sphere mass. We demonstrate that the phase diagram is universal at low pσ 3 / ; at low pressure, observables such as the relaxation time are insensitive to details of the interaction potential and collapse onto the values for hard spheres, provided the observables are non-dimensionalized by the pressure. We determine the shape of the jamming surface in the jamming phase diagram, organize previous results in relation to the jamming phase diagram, and discuss the significance of various limits.

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Section: Model and Methodsmentioning

confidence: 99%

Universal jamming phase diagram in the hard-sphere limit

2011

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“…In fact, the idea of representing a liquid by a system of hard bodies can be already found in the work of Van der Waals: his famous equation of state was derived using essentially this principle. In addition, there exist an extensive literature on efficient eventdriven molecular dynamics algorithms for hard-sphere models [40,41], which open the door to massive, longtime simulations with large numbers of particles. This last feature turns out to be crucial in our case, as devi- ations from LTE are expected to be small and to occur at the fluctuating level [4][5][6][7]16], thus requiring excellent statistics to pick up such a weak signal.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

Probing local equilibrium in nonequilibrium fluids

2015

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We use extensive computer simulations to probe local thermodynamic equilibrium (LTE) in a quintessential model fluid, the two-dimensional hard-disks system. We show that macroscopic LTE is a property much stronger than previously anticipated, even in the presence of important finite size effects, revealing a remarkable bulk-boundary decoupling phenomenon in fluids out of equilibrium. This allows us to measure the fluid's equation of state in simulations far from equilibrium, with an excellent accuracy comparable to the best equilibrium simulations. Subtle corrections to LTE are found in the fluctuations of the total energy which strongly point out to the nonlocality of the nonequilibrium potential governing the fluid's macroscopic behavior out of equilibrium.

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“…We perform event-driven simulations [23,24] of a granular gas in a two-dimensional periodic box of side length L = 52.6σ, in contact with a thermal bath that stochastically heats particles throughout the volume. Between collisions, particles travel freely.…”

Section: Driven Granular Media Simulationsmentioning

confidence: 99%

Transport coefficients for granular media from molecular dynamics simulations

et al. 1999

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Under many conditions, macroscopic grains flow like a fluid; kinetic theory predicts continuum equations of motion for this granular fluid. In order to test the theory, we perform event driven molecular simulations of a two-dimensional gas of inelastic hard disks, driven by contact with a heat bath. Even for strong dissipation, high densities, and small numbers of particles, we find that continuum theory describes the system well. With a bath that heats the gas homogeneously, strong velocity correlations produce a slightly smaller energy loss due to inelastic collisions than that predicted by kinetic theory. With an inhomogeneous heat bath, thermal or velocity gradients are induced. Determination of the resulting fluxes allows calculation of the thermal conductivity and shear viscosity, which are compared to the predictions of granular kinetic theory, and which can be used in continuum modeling of granular flows. The shear viscosity is close to the prediction of kinetic theory, while the thermal conductivity can be overestimated by a factor of 2; in each case, transport is lowered with increasing inelasticity.

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Efficient Algorithms for Many-Body Hard Particle Molecular Dynamics

Cited by 134 publications

References 0 publications

Universal jamming phase diagram in the hard-sphere limit

Universal jamming phase diagram in the hard-sphere limit

Probing local equilibrium in nonequilibrium fluids

Transport coefficients for granular media from molecular dynamics simulations

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