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

In simple fluids, such as water, invariance under parity and time-reversal symmetry imposes that the rotation of constituent ‘atoms’ is determined by the flow and that viscous stresses damp motion. Activation of the rotational degrees of freedom of a fluid by spinning its atomic building blocks breaks these constraints and has thus been the subject of fundamental theoretical interest across classical and quantum fluids. However, the creation of a model liquid that isolates chiral hydrodynamic phenomena has remained experimentally elusive. Here, we report the creation of a cohesive two-dimensional chiral liquid consisting of millions of spinning colloidal magnets and study its flows. We find that dissipative viscous ‘edge-pumping’ is a key and general mechanism of chiral hydrodynamics, driving unidirectional surface waves and instabilities, with no counterpart in conventional fluids. Spectral measurements of the chiral surface dynamics suggest the presence of Hall viscosity, an experimentally elusive property of chiral fluids. Precise measurements and comparison with theory demonstrate excellent agreement with a minimal chiral hydrodynamic model, paving the way for the exploration of chiral hydrodynamics in experiment. A chiral fluid comprising spinning colloidal magnets exhibits macroscopic dynamics reminiscent of the free surface flows of Newtonian fluids, together with unique features suggestive of Hall—or odd—viscosity.

The odd free surface flows of a colloidal chiral fluid

We examine the organization and dynamics of binary colloidal monolayers composed of micron-scale silica particles interspersed with smaller-diameter silica particles that serve as minority component impurities. These binary monolayers are prepared at the surface of ionic liquid droplets over a range of size ratios (σ = 0.16–0.66) and are studied with low-dose minimally perturbative scanning electron microscopy (SEM). The high resolution of SEM imaging provides direct tracking of all particle coordinates over time, enabling a complete description of the microscopic state. In these bidisperse size mixtures, particle interactions are nonadditive because interfacial pinning to the droplet surface causes the equators of differently sized particles to lie in separate planes. By varying the size ratio, we control the extent of nonadditivity in order to achieve phase behavior inaccessible to additive 2D systems. Across the range of size ratios, we tune the system from a mobile small-particle phase (σ < 0.24) to an interstitial solid (0.24 < σ < 0.33) and furthermore to a disordered glass (σ > 0.33). These distinct phase regimes are classified through measurements of hexagonal ordering of the large-particle host lattice and the lattice’s capacity for small-particle transport. Altogether, we explain these structural and dynamic trends by considering the combined influence of interparticle interactions and the colloidal packing geometry. Our measurements are reproduced in molecular dynamics simulations of 2D nonadditive disks, suggesting an efficient method for describing confined systems with reduced dimensionality representations.

https://pubs.acs.org/doi/pdf/10.1021/acsnano.2c12668

Nonadditive Interactions Unlock Small-Particle Mobility in Binary Colloidal Monolayers

We induce and investigate the coarsening and melting dynamics of an initially static nanoparticle colloidal monolayer at an ionic liquid-vacuum interface, driven by a focused, scanning electron beam. Coarsening occurs through grain interface migration and larger-scale motions such as grain rotations, often facilitated by sliding dislocations. The progressive decrease in area fraction that drives melting of the monolayer is explained using an electrowetting model whereby particles at the interface are solvated once their accumulating charge recruits sufficient counterions to subsume the particle. Subject to stochastic particle removal from the monolayer, melting is recapitulated in simulations with a Lennard-Jones potential. This new driving mechanism for colloidal systems, whose dynamical timescales we show can be controlled with the accelerating voltage, opens the possibility to manipulate particle interactions dynamically without need to vary particle intrinsic properties or surface treatments. Furthermore, the decrease in particle size availed by electron imaging presents opportunities to observe force and time scales in a lesser-explored regime intermediate between typical colloidal and molecular systems.

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid-vacuum interface.

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid-vacuum interface

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Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid-vacuum interface.

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid-vacuum interface