Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

The generation of polymer brushes by surface-initiated controlled radical polymerization (SI-CRP) techniques has become a powerful approach to tailor the chemical and physical properties of interfaces and has given rise to great advances in surface and interface engineering. Polymer brushes are defined as thin polymer films in which the individual polymer chains are tethered by one chain end to a solid interface. Significant advances have been made over the past years in the field of polymer brushes. This includes novel developments in SI-CRP, as well as the emergence of novel applications such as catalysis, electronics, nanomaterial synthesis and biosensing. Additionally, polymer brushes prepared via SI-CRP have been utilized to modify the surface of novel substrates such as natural fibers, polymer nanofibers, mesoporous materials, graphene, viruses and protein nanoparticles. The last years have also seen exciting advances in the chemical and physical characterization of polymer brushes, as well as an ev...

Surface-Initiated Controlled Radical Polymerization: State-of-the-Art, Opportunities, and Challenges in Surface and Interface Engineering with Polymer Brushes

Photomediated controlled radical polymerization

This review highlights the profound and unexpected ways in which viscosity varying in space and time can affect flow. The most striking manifestations are through alterations of flow stability, as established in model shear flows and industrial applications. Future studies are needed to address the important effect of viscosity stratification in such diverse environments as Earth's core, the Sun, blood vessels, and the re-entry of spacecraft.

Instabilities in Viscosity-Stratified Flow

Turbulence is ubiquitous in nature, yet even for the case of ordinary Newtonian fluids like water, our understanding of this phenomenon is limited Many liquids of practical importance are more complicated (eg, blood, polymer melts, paints), however; they exhibit elastic as well as viscous characteristics, and the relation between stress and strain is nonlinear We demonstrate here for a model system of such complex fluids that at high shear rates, turbulence is not simply modified as previously believed but is suppressed and replaced by a different type of disordered motion, elasto-inertial turbulence Elasto-inertial turbulence is found to occur at much lower Reynolds numbers than Newtonian turbulence, and the dynamical properties differ significantly The friction scaling observed coincides with the so-called “maximum drag reduction” asymptote, which is exhibited by a wide range of viscoelastic fluids

https://www.pnas.org/content/pnas/110/26/10557.full.pdf

Elasto-inertial turbulence.

Turbulent channel flow of drag-reducing polymer solutions is simulated in minimal flow geometries. Even in the Newtonian limit, we find intervals of "hibernating" turbulence that display many features of the universal maximum drag reduction asymptote observed in polymer solutions: weak streamwise vortices, nearly nonexistent streamwise variations, and a mean velocity gradient that quantitatively matches experiments. As viscoelasticity increases, the frequency of these intervals also increases, while the intervals themselves are unchanged, leading to flows that increasingly resemble maximum drag reduction.

Active and hibernating turbulence in minimal channel flow of newtonian and polymeric fluids.

A small amount of polymer additives can cause substantial reduction in the energy dissipation and friction loss of turbulent flow. The problem of polymer-induced drag reduction has attracted continuous attention over the seven decades since its discovery. However, changes in research paradigm and perspectives have triggered a wave of new advancements in the past decade. This review attempts to bring researchers of all levels, from beginners to experts, to the forefront of this area. It starts with a comprehensive coverage of fundamental knowledge and classical findings and theories. It then highlights several recent developments that bring fresh insights into long-standing problems. Open questions and ongoing debates are also discussed.

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Turbulent drag reduction by polymer additives: Fundamentals and recent advances

The observation that addition of a minute amount of flexible polymers to fluid reduces turbulent friction drag is well known. However, many aspects of this drag reduction phenomenon are not well understood; in particular, the origin of the maximum drag reduction (MDR) asymptote, a universal upper limit on drag reduction by polymers, remains an open question. This study focuses on the drag reduction phenomenon in the plane Poiseuille geometry in a parameter regime close to the laminar–turbulent transition. By minimizing the size of the periodic simulation box to the lower limit for which turbulence persists, the essential self-sustaining turbulent motions are isolated. In these ‘minimal flow unit’ (MFU) solutions, a series of qualitatively different stages consistent with previous experiments is observed, including an MDR stage where the mean flow rate is found to be invariant with respect to changing polymer-related parameters. Before the MDR stage, an additional transition exists between a relatively low degree (LDR) and a high degree (HDR) of drag reduction. This transition occurs at about 13%–15% of drag reduction and is characterized by a sudden increase in the minimal box size, as well as many qualitative changes in flow statistics. The observation of LDR–HDR transition at less than 15% drag reduction shows for the first time that it is a qualitative transition instead of a quantitative effect of the amount of drag reduction. Spatio-temporal flow structures change substantially upon this transition, suggesting that two distinct types of self-sustaining turbulent dynamics are observed. In LDR, as in Newtonian turbulence, the self-sustaining process involves one low-speed streak and its surrounding streamwise vortices; after the LDR–HDR transition, multiple streaks are present in the self-sustaining structure and complex intermittent behaviour of the streaks is observed. This multistage scenario of LDR–HDR–MDR recovers all key transitions commonly observed and studied at much higher Reynolds numbers.

Turbulent drag reduction and multistage transitions in viscoelastic minimal flow units

Dynamical trajectories on the boundary in state space between laminar and turbulent plane channel flow-edge states-are computed for Newtonian and viscoelastic fluids. Viscoelasticity has a negligible effect on the properties of these solutions, and, at least at a low Reynolds number, their mean velocity profiles correspond closely to experimental observations for polymer solutions in the maximum drag reduction regime. These results confirm the existence of weak turbulence states that cannot be suppressed by polymer additives, explaining the fact that there is an upper limit for polymer-induced drag reduction.

/pdf/dynamics-on-the-laminar-turbulent-boundary-and-the-origin-of-4xvmh6e2i9.pdf

Dynamics on the Laminar-Turbulent Boundary and the Origin of the Maximum Drag Reduction Asymptote

Maximum drag reduction (MDR), the asymptotic upper limit of reduction in turbulent friction drag by polymer additives, is the most important unsolved problem in viscoelastic turbulence. Recent studies of turbulence in minimal flow units have identified time intervals showing key features of MDR. These intervals, denoted ‘hibernating turbulence’ are found in both Newtonian and viscoelastic flows. The present study provides a comprehensive examination of this turbulence hibernation phenomenon in the minimal channel geometry, and discusses its impact on the turbulent dynamics and drag reduction. Similarities between hibernating turbulence and MDR are established in terms of both flow statistics (an intermittency factor, mean and fluctuating components of velocity) and flow structure (weak vortices and nearly streamwise-invariant kinematics). Hibernation occurs more frequently at high levels of viscoelasticity, leading to flows that increasingly resemble MDR. Viscoelasticity facilitates the occurrence of hibernation by suppressing the conventional ‘active’ turbulence, but has little influence on hibernation itself. At low Weissenberg number , the average duration of active turbulence intervals is constant, but above a critical value of , the duration decreases dramatically, and accordingly, the fraction of time spent in hibernation increases. This observation can be explained with a simple mathematical model that posits that the lifetime of an active turbulence interval is the time that it takes for the turbulence to stretch polymer molecules to a certain threshold value; once the molecules exceed this threshold, they exert a large enough stress on the flow to suppress the active turbulence. This model predicts an explicit form for the duration as a function of and the simulation results match this prediction very closely. The critical point where hibernation frequency becomes substantially increased coincides with the point where qualitative changes are observed in overall flow statistics – the transition between ‘low-drag-reduction’ and ‘high-drag-reduction’ regimes. Probability density functions of important variables reveal a much higher level of intermittency in the turbulent dynamics after this transition. It is further confirmed that hibernating turbulence is a Newtonian structure during which polymer extension is small. Based on these results, a framework is proposed that explains key transitions in viscoelastic turbulence, especially the convergence toward MDR.

Li Xi

Papers

Active and hibernating turbulence in minimal channel flow of newtonian and polymeric fluids.

Turbulent drag reduction by polymer additives: Fundamentals and recent advances

Turbulent drag reduction and multistage transitions in viscoelastic minimal flow units

Dynamics on the Laminar-Turbulent Boundary and the Origin of the Maximum Drag Reduction Asymptote

Intermittent dynamics of turbulence hibernation in Newtonian and viscoelastic minimal channel flows