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

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

N G van Kampen 1981 Amsterdam: North-Holland xiv + 419 pp price Dfl 180 This is a book which, at a lower price, could be expected to become an essential part of the library of every physical scientist concerned with problems involving fluctuations and stochastic processes, as well as those who just enjoy a beautifully written book. It provides an extensive graduate-level introduction which is clear, cautious, interesting and readable.

https://iopscience.iop.org/article/10.1088/0031-9112/34/4/040/pdf

Stochastic Processes in Physics and Chemistry

to be done in this area. Face recognition is a problem that scarcely clamoured for attention before the computer age but, having surfaced, has involved a wide range of techniques and has attracted the attention of some fine minds (David Mumford was a Fields Medallist in 1974). This singular application of mathematical modelling to a messy applied problem of obvious utility and importance but with no unique solution is a pretty one to share with students: perhaps, returning to the source of our opening quotation, we may invert Duncan's earlier observation, 'There is an art to find the mind's construction in the face!'.

Linear and nonlinear waves, by G. B. Whitham. Pp.636. £50. 1999. ISBN 0 471 35942 4 (Wiley).

In this Progress Report we provide an update on recent developments in inkjet printing technology and its applications, which include organic thin-film transistors, light-emitting diodes, solar cells, conductive structures, memory devices, sensors, and biological/pharmaceutical tasks. Various classes of materials and device types are in turn examined and an opinion is offered about the nature of the progress that has been achieved.

Inkjet Printing—Process and Its Applications

Discontinuous shear thickening (DST) observed in many dense athermal suspensions has proven difficult to understand and to reproduce by numerical simulation. By introducing a numerical scheme including both relevant hydrodynamic interactions and granularlike contacts, we show that contact friction is essential for having DST. Above a critical volume fraction, we observe the existence of two states: a low viscosity, contactless (hence, frictionless) state, and a high viscosity frictional shear jammed state. These two states are separated by a critical shear stress, associated with a critical shear rate where DST occurs. The shear jammed state is reminiscent of the jamming phase of granular matter. Continuous shear thickening is seen as a lower volume fraction vestige of the jamming transition.

https://physics.aps.org/featured-article-pdf/10.1103/PhysRevLett.111.218301

Discontinuous Shear Thickening of Frictional Hard-Sphere Suspensions

An experimental study of the migration of dilute suspensions of particles in Poiseuille flow at Reynolds numbers from the entrance, changes from one centred at the annulus predicted by the theory to one with the particles primarily on the inner annulus. The case of slightly non-neutrally buoyant particles was also investigated. A particle trajectory simulation based on asymptotic theory was performed to facilitate the comparison of theory and the experimental observations.

/pdf/inertial-migration-of-rigid-spherical-particles-in-4q1vi7rqc2.pdf

Inertial migration of rigid spherical particles in Poiseuille flow

The role of normal stresses in causing particle migration and macroscopic spatial variation of the particle volume fraction φ in a mixture of rigid neutrally buoyant spherical particles suspended in Newtonian fluid is examined for curvilinear shear flows. The problem is studied for monodisperse noncolloidal Stokes-flow suspensions, i.e., for conditions of low-Reynolds-number flow and infinite Peclet number, Pe=O(ηγa3/kT), where η is the suspending fluid viscosity, γ is the shear rate, a is the particle radius, and kT is the thermal energy. Wide-gap Couette, parallel-plate torsional, and cone-and-plate torsional flows are studied. The entire φ dependence of the compressive shear-induced normal stresses is captured by a “normal stress viscosity” ηn(φ), which vanishes (as φ2) at φ=0 and diverges at maximum packing in the same fashion as does the shear viscosity ηs(φ). Anisotropy of the normal stresses arising from the presence of the particles is modeled as independent of φ, so that ratios of any two parti...

Curvilinear flows of noncolloidal suspensions: The role of normal stresses

Particles suspended in a Newtonian fluid raise the viscosity and also generally give rise to a shear-rate dependent rheology. In particular, pronounced shear thickening may be observed at large solid volume fractions. In a recent article [R. Seto et al., Phys. Rev. Lett. 111, 218301 (2013)], we have considered the minimum set of components to reproduce the experimentally observed shear thickening behavior, including discontinuous shear thickening. We have found frictional contact forces to be essential and were able to reproduce the experimental behavior by a simulation including this physical ingredient along with viscous lubrication. In the present article, we thoroughly investigate the effect of friction and express it in the framework of the jamming transition. The viscosity divergence at the jamming transition has been a well known phenomenon in suspension rheology, as reflected in many empirical laws for the viscosity. Friction can affect this divergence, and in particular the jamming packing fraction is reduced if particles are frictional. Within the physical description proposed here, shear thickening is a direct consequence of this effect: As the shear rate increases, friction is increasingly incorporated as more contacts form, leading to a transition from a mostly frictionless to a mostly frictional rheology. This result is significant because it shifts the emphasis from lubrication hydrodynamics and detailed microscopic interactions to geometry and steric constraints close to the jamming transition.

https://sor.scitation.org/doi/pdf/10.1122/1.4890747

Shear thickening, frictionless and frictional rheologies in non-Brownian suspensions

The effects of Brownian motion alone and in combination with an interparticle force of hard-sphere type upon the particle configuration in a strongly sheared suspension are analysed. In the limit Pe[rightward arrow][infty infinity] under the influence of hydrodynamic interactions alone, the pair-distribution function of a dilute suspension of spheres has symmetry properties that yield a Newtonian constitutive behaviour and a zero self-diffusivity. Here, Pe=[gamma][ogonek]a2/2D is the Peclet number with [gamma][ogonek] the shear rate, a the particle radius, and D the diffusivity of an isolated particle. Brownian diffusion at large Pe gives rise to an O(aPe[minus sign]1) thin boundary layer at contact in which the effects of Brownian diffusion and advection balance, and the pair-distribution function is asymmetric within the boundary layer with a contact value of O(Pe0.78) in pure-straining motion; non-Newtonian effects, which scale as the product of the contact value and the O(a3Pe[minus sign]1) layer volume, vanish as Pe[minus sign]0.22 as Pe[rightward arrow][infty infinity].

/pdf/microstructure-of-strongly-sheared-suspensions-and-its-3b78nzx0af.pdf

Jeffrey F. Morris

Papers

Discontinuous Shear Thickening of Frictional Hard-Sphere Suspensions

Inertial migration of rigid spherical particles in Poiseuille flow

Curvilinear flows of noncolloidal suspensions: The role of normal stresses

Shear thickening, frictionless and frictional rheologies in non-Brownian suspensions

Microstructure of strongly sheared suspensions and its impact on rheology and diffusion