There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

Microfluidic devices for manipulating fluids are widespread and finding uses in many scientific and industrial contexts. Their design often requires unusual geometries and the interplay of multiple physical effects such as pressure gradients, electrokinetics, and capillarity. These circumstances lead to interesting variants of well-studied fluid dynamical problems and some new fluid responses. We provide an overview of flows in microdevices with focus on electrokinetics, mixing and dispersion, and multiphase flows. We highlight topics important for the description of the fluid dynamics: driving forces, geometry, and the chemical characteristics of surfaces.

Engineering flows in small devices

Cell motility in viscous fluids is ubiquitous and affects many biological processes, including reproduction, infection and the marine life ecosystem. Here we review the biophysical and mechanical principles of locomotion at the small scales relevant to cell swimming, tens of micrometers and below. At this scale, inertia is unimportant and the Reynolds number is small. Our emphasis is on the simple physical picture and fundamental flow physics phenomena in this regime. We first give a brief overview of the mechanisms for swimming motility, and of the basic properties of flows at low Reynolds number, paying special attention to aspects most relevant for swimming such as resistance matrices for solid bodies, flow singularities and kinematic requirements for net translation. Then we review classical theoretical work on cell motility, in particular early calculations of swimming kinematics with prescribed stroke and the application of resistive force theory and slender-body theory to flagellar locomotion. After examining the physical means by which flagella are actuated, we outline areas of active research, including hydrodynamic interactions, biological locomotion in complex fluids, the design of small-scale artificial swimmers and the optimization of locomotion strategies. (Some figures in this article are in colour only in the electronic version) This article was invited by Christoph Schmidt.

/pdf/the-hydrodynamics-of-swimming-microorganisms-bonwl3c7w2.pdf

The hydrodynamics of swimming microorganisms

This article describes the dynamics of drop deformation and breakup in viscous flows at low Reynolds numbers. An attempt has been made to bring together a wide range of studies in the drop deformation literature, as well as to provide a large number of references to potential applications. In particular, a summary is provided of experimental, numerical, and theoretical investigations that examine drop breakup in externally­ imposed flows, e.g. uniaxial extensional fluid motion or more complicated time-periodic flows. For well-characterized flow conditions that lead to breakup, the effects of flow and material parameters on the drop size distribution are summarized. Also, a short discussion is given of the stability of the shapes of translating drops. The subject of deformation of neutrally buoyant drops in viscous shear flows at low particle Reynolds numbers was summarized by Acrivos ( 1983) and was reviewed in this series by Rallison ( 1 984). The Acrivos and Rallison papers present (a) theoretical descriptions of steady, nearly spheri­ cal shapes and steady, long slender shapes, (b) a description of efficient boundary integral numerical methods, and (e) a summary of the experi­ mental work performed prior to 1984. As documented in these review articles, many of the important ideas necessary for understanding drop

Dynamics of Drop Deformation and Breakup in Viscous Fluids

Advanced Transport Phenomena is ideal as a graduate textbook. It contains a detailed discussion of modern analytic methods for the solution of fluid mechanics and heat and mass transfer problems, focusing on approximations based on scaling and asymptotic methods, beginning with the derivation of basic equations and boundary conditions and concluding with linear stability theory. Also covered are unidirectional flows, lubrication and thin-film theory, creeping flows, boundary layer theory, and convective heat and mass transport at high and low Reynolds numbers. The emphasis is on basic physics, scaling and nondimensionalization, and approximations that can be used to obtain solutions that are due either to geometric simplifications, or large or small values of dimensionless parameters. The author emphasizes setting up problems and extracting as much information as possible short of obtaining detailed solutions of differential equations. The book also focuses on the solutions of representative problems. This reflects the book's goal of teaching readers to think about the solution of transport problems.

/pdf/advanced-transport-phenomena-fluid-mechanics-and-convective-3rq0xfpxos.pdf

Advanced Transport Phenomena: Fluid Mechanics and Convective Transport Processes

Laminar Flow and Convective Transport Processes

The effect of copolymers on the breakup and coalescence of polybutadiene (PB) drops in polydimethylsiloxane (PDMS) is studied using a four-roll mill flow cell. Copolymers are produced at the interface by a reaction between functionalized homopolymers. They reduce the interfacial tension and thus enhance breakup; they also inhibit coalescence of drops. Under the conditions of our experiments, the latter effect is much more significant than the former. For example, the addition of copolymer sufficient to reduce the interfacial tension by only 3% relative to the bare interface value is found to reduce the critical capillary number Cac for coalescence by a factor of 6. The critical capillary number for coalescence in the absence of copolymer is also measured for the first time. It is found to scale with the drop radius a as Cac∼a−0.82±0.03 and with the viscosity ratio λ as Cac∼λ−0.41±0.06.

http://physics.nyu.edu/pine/reprints/2000-03-00-PhysFluids-Hu.pdf

Drop deformation, breakup, and coalescence with compatibilizer

A four-roll mill was used to experimentally investigate the coalescence of two equal-sized drops in general linear flows. The experimental system consisted of polybutadiene drops suspended in polydimethylsiloxane. Under the experimental conditions studied, the bulk-phase rheological properties of both fluids are Newtonian. We studied both head-on collisions for a purely extensional “hyperbolic” flow that always lead to coalescence, and collisions with a finite offset from the inflow axis for several different flow types produced in the four-roll mill. The experimental results have been compared with approximate theoretical predictions of coalescence, based on an asymptotic theory for small capillary number, where the drops are spherical apart from a small planar deformation at the frontal surfaces between the two drops. In head-on collisions, it was found experimentally that the product of the film drainage time and strain rate is independent of capillary number (Ca) and drop radius at very low Ca. This s...

The coalescence of two equal-sized drops in a two-dimensional linear flow

The coalescence of two equal-sized deformable drops in an axisymmetric flow is studied, using a boundary-integral method. An adaptive mesh refinement method is used to resolve the local small-scale dynamics in the gap and to retain a reasonable speed of computation. The thin film dynamics is successfully simulated, with sufficient stability and accuracy, up to a film thickness of O(10−4) times the undeformed drop radius, for a range of capillary numbers, Ca, from O(10−4–10−1) and viscosity ratios from O(0.1–10). The results are compared with experimental results from our earlier studies as well as the simple scaling theory for film drainage. The collisions for time-independent flow simulating head-on collisions in the experimental studies show two distinctively different regimes. At lower capillary numbers, the interfaces of the thin film between the colliding drops remain almost spherical up to the point of film rupture, and the dimensionless drainage time scales as tdG∼Ca. At higher capillary numbers, t...

L. Gary Leal

Papers

Advanced Transport Phenomena: Fluid Mechanics and Convective Transport Processes

Laminar Flow and Convective Transport Processes

Drop deformation, breakup, and coalescence with compatibilizer

The coalescence of two equal-sized drops in a two-dimensional linear flow

Coalescence of two equal-sized deformable drops in an axisymmetric flow