Atomistic methods in fluid simulation.

Atomistic methods, such as molecular dynamics and direct simulation Monte Carlo, constitute a powerful and growing set of techniques for fluid-dynamics simulation. The more fundamental nature of such methods, which exhibit nonlinear transport effects and small-scale fluctuations, extends their modelling accuracy to a significantly wider range of scales and regimes than the more traditional Navier-Stokes-based continuum fluid-simulation techniques. In this paper, we describe the current state of the art in atomistic fluid simulation, from both a theoretical and a computational standpoint, and outline the advantages and limitations of such methods. In addition, we present an overview of some recent atomistic-simulation results on fluid instabilities and on the physical scaling of atomistic techniques. Finally, we suggest possible avenues of future research in the field.

Breaking strain of neutron star crust and gravitational waves.

Mountains on rapidly rotating neutron stars efficiently radiate gravitational waves. The maximum possible size of these mountains depends on the breaking strain of the neutron star crust. With multimillion ion molecular dynamics simulations of Coulomb solids representing the crust, we show that the breaking strain of pure single crystals is very large and that impurities, defects, and grain boundaries only modestly reduce the breaking strain to around 0.1. Because of the collective behavior of the ions during failure found in our simulations, the neutron star crust is likely very strong and can support mountains large enough so that their gravitational wave radiation could limit the spin periods of some stars and might be detectable in large-scale interferometers. Furthermore, our microscopic modeling of neutron star crust material can help analyze mechanisms relevant in magnetar giant flares and microflares.

Scaling of atomistic fluid dynamics simulations.

We have performed a series of large-scale atomistic simulations of the Rayleigh-Taylor instability including up to 5.7 x 10(9) particles and spanning time and length scales of up to 170 ns and 45 microm , respectively. The results suggest that atomistic fluid dynamics simulations exhibit the same scaling as solutions of the continuum Navier-Stokes equations. Furthermore, a comparison with macroscopic Rayleigh-Taylor experiments suggests that the results of such atomistic simulations can, in fact, be scaled up to macroscopic dimensions, even for complex, nonstationary flows.

Modeling targeted layered containment of an influenza pandemic in the United States.

Planning a response to an outbreak of a pandemic strain of influenza is a high public health priority. Three research groups using different individual-based, stochastic simulation models have examined the consequences of intervention strategies chosen in consultation with U.S. public health workers. The first goal is to simulate the effectiveness of a set of potentially feasible intervention strategies. Combinations called targeted layered containment (TLC) of influenza antiviral treatment and prophylaxis and nonpharmaceutical interventions of quarantine, isolation, school closure, community social distancing, and workplace social distancing are considered. The second goal is to examine the robustness of the results to model assumptions. The comparisons focus on a pandemic outbreak in a population similar to that of Chicago, with approximately 8.6 million people. The simulations suggest that at the expected transmissibility of a pandemic strain, timely implementation of a combination of targeted household antiviral prophylaxis, and social distancing measures could substantially lower the illness attack rate before a highly efficacious vaccine could become available. Timely initiation of measures and school closure play important roles. Because of the current lack of data on which to base such models, further field research is recommended to learn more about the sources of transmission and the effectiveness of social distancing measures in reducing influenza transmission.

The importance of fluctuations in fluid mixing.

A ubiquitous example of fluid mixing is the Rayleigh-Taylor instability, in which a heavy fluid initially sits atop a light fluid in a gravitational field. The subsequent development of the unstable interface between the two fluids is marked by several stages. At first, each interface mode grows exponentially with time before transitioning to a nonlinear regime characterized by more complex hydrodynamic mixing. Unfortunately, traditional continuum modeling of this process has generally been in poor agreement with experiment. Here, we indicate that the natural, random fluctuations of the flow field present in any fluid, which are neglected in continuum models, can lead to qualitatively and quantitatively better agreement with experiment. We performed billion-particle atomistic simulations and magnetic levitation experiments with unprecedented control of initial interface conditions. A comparison between our simulations and experiments reveals good agreement in terms of the growth rate of the mixing front as well as the new observation of droplet breakup at later times. These results improve our understanding of many fluid processes, including interface phenomena that occur, for example, in supernovae, the detachment of droplets from a faucet, and ink jet printing. Such instabilities are also relevant to the possible energy source of inertial confinement fusion, in which a millimeter-sized capsule is imploded to initiate nuclear fusion reactions between deuterium and tritium. Our results suggest that the applicability of continuum models would be greatly enhanced by explicitly including the effects of random fluctuations.

Shock waves in polycrystalline iron.

The propagation of shock waves through polycrystalline iron is explored by large-scale atomistic simulations. For large enough shock strengths the passage of the wave causes the body-centered-cubic phase to transform into a close-packed phase with most structure being isotropic hexagonal-close-packed (hcp) and, depending on shock strength and grain orientation, some fraction of face-centered-cubic (fcc) structure. The simulated shock Hugoniot is compared to experiments. By calculating the extended x-ray absorption fine structure (EXAFS) directly from the atomic configurations, a comparison to experimental EXAFS measurements of nanosecond-laser shocks shows that the experimental data is consistent with such a phase transformation. However, the atomistically simulated EXAFS spectra also show that an experimental distinction between the hcp or fcc phase is not possible based on the spectra alone.

Mitigation strategies for pandemic influenza in the United States.

Recent human deaths due to infection by highly pathogenic (H5N1) avian influenza A virus have raised the specter of a devastating pandemic like that of 1917-1918, should this avian virus evolve to become readily transmissible among humans. We introduce and use a large-scale stochastic simulation model to investigate the spread of a pandemic strain of influenza virus through the U.S. population of 281 million individuals for R(0) (the basic reproductive number) from 1.6 to 2.4. We model the impact that a variety of levels and combinations of influenza antiviral agents, vaccines, and modified social mobility (including school closure and travel restrictions) have on the timing and magnitude of this spread. Our simulations demonstrate that, in a highly mobile population, restricting travel after an outbreak is detected is likely to delay slightly the time course of the outbreak without impacting the eventual number ill. For R(0) < 1.9, our model suggests that the rapid production and distribution of vaccines, even if poorly matched to circulating strains, could significantly slow disease spread and limit the number ill to <10% of the population, particularly if children are preferentially vaccinated. Alternatively, the aggressive deployment of several million courses of influenza antiviral agents in a targeted prophylaxis strategy may contain a nascent outbreak with low R(0), provided adequate contact tracing and distribution capacities exist. For higher R(0), we predict that multiple strategies in combination (involving both social and medical interventions) will be required to achieve similar limits on illness rates.

Nanohydrodynamics simulations: an atomistic view of the Rayleigh-Taylor instability.

Nanohydrodynamics simulations, hydrodynamics on the nanometer and nanosecond scale by molecular dynamics simulations for up to 100 million particles, are performed on the latest generation of supercomputers. Such simulations exhibit Rayleigh-Taylor instability, the mixing of a heavy fluid on top of a light in the presence of a gravitational field, initiated by thermal fluctuations at the interface, leading to the chaotic regime in the long-time evolution of the mixing process. The early-time behavior is in general agreement with linear analysis of continuum theory (Navier-Stokes), and the late-time behavior agrees quantitatively with experimental observations. Nanohydrodynamics provides insights into the turbulent mixing process that are inaccessible to either continuum calculations or to experiment.

Microscopic view of structural phase transitions induced by shock waves.

Multimillion-atom molecular-dynamics simulations are used to investigate the shock-induced phase transformation of solid iron. Above a critical shock strength, many small close-packed grains nucleate in the shock-compressed body-centered cubic crystal growing on a picosecond time scale to form larger, energetically favored grains. A split two-wave shock structure is observed immediately above this threshold, with an elastic precursor ahead of the lagging transformation wave. For even higher shock strengths, a single, overdriven wave is obtained. The dynamics and orientation of the developing close-packed grains depend on the shock strength and especially on the crystallographic shock direction. Orientational relations between the unshocked and shocked regions are similar to those found for the temperature-driven martensitic transformation in iron and its alloys.