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

Preface 1.General Considerations 2.Basic Processes in Atomization 3.Drop Size Distributions of Sprays 4.Atomizers 5.Flow in Atomizers 6.Atomizer Performance 7.External Spray Charcteristics 8.Drop Evaporation 9.Drop Sizing Methods Index

Atomization and Sprays

第12次 아시아ㆍ太平洋 矯政局長會議 參加記

This Review highlights the large number of methods to exploit colloidal assembly of comparably simple particles with nano- to micrometer dimensions in order to access complex structural hierarchies from nanoscopic over microscopic to macroscopic dimensions

Advances in colloidal assembly: the design of structure and hierarchy in two and three dimensions.

Whereas considerable interest exists in self-assembly of well-ordered, porous "inverse opal" structures for optical, electronic, and (bio)chemical applications, uncontrolled defect formation has limited the scale-up and practicality of such approaches. Here we demonstrate a new method for assembling highly ordered, crack-free inverse opal films over a centimeter scale. Multilayered composite colloidal crystal films have been generated via evaporative deposition of polymeric colloidal spheres suspended within a hydrolyzed silicate sol-gel precursor solution. The coassembly of a sacrificial colloidal template with a matrix material avoids the need for liquid infiltration into the preassembled colloidal crystal and minimizes the associated cracking and inhomogeneities of the resulting inverse opal films. We discuss the underlying mechanisms that may account for the formation of large-area defect-free films, their unique preferential growth along the 110 direction and unusual fracture behavior. We demonstrate that this coassembly approach allows the fabrication of hierarchical structures not achievable by conventional methods, such as multilayered films and deposition onto patterned or curved surfaces. These robust SiO(2) inverse opals can be transformed into various materials that retain the morphology and order of the original films, as exemplified by the reactive conversion into Si or TiO(2) replicas. We show that colloidal coassembly is available for a range of organometallic sol-gel and polymer matrix precursors, and represents a simple, low-cost, scalable method for generating high-quality, chemically tailorable inverse opal films for a variety of applications.

http://www.pnas.org/content/107/23/10354.full.pdf

Assembly of large-area, highly ordered, crack-free inverse opal films

It has long been known that thick films of colloidal dispersions such as wet clays, paints, and coatings crack under drying. Although capillary stresses generated during drying have been recently identified as the cause for cracking, the existence of a maximum crack-free film thickness that depends on particle size, rigidity, and packing has not been understood. Here, we identify two distinct regimes for crack-free films based on the magnitude of compressive strain at the maximum attainable capillary pressure and show remarkable agreement of measurements with our theory. We anticipate our results to not only form the basis for design of coating formulations for the paints, coatings, and ceramics industry but also assist in the production of crack-free photonic band gap crystals.

Cracking in drying colloidal films.

Thin films of latex dispersions containing particles of high glass transition temperature generally crack while drying under ambient conditions. Experiments with particles of varying radii focused on conditions for which capillary stresses normal to the film deform the particles elastically and generate tensile stresses in the plane of the film. Irrespective of the particle size, the drying film contained, simultaneously, domains consisting of a fluid dispersion, a fully dried packing of deformed spheres, and a close packed array saturated with water. Interestingly, films cast from dispersions containing 95-nm sized particles developed tensile stresses and ultimately became transparent even in the absence of water, indicating that van der Waals forces can deform the particles. Employing the stress-strain relation for a drying latex film along with the well-known Griffith's energy balance concept, we calculate the critical stress at cracking and the accompanying crack spacing, in general agreement with the observed values.

Cracking in Drying Latex Films

Stresses generated during film formation were deduced from the deflection of a copper cantilever coated with a drying latex. Experiments with particles of varying radii and glass transition temperatures (Tg) focused on conditions for which capillary stresses normal to the film deform the particles to close the voids. Soft particles (low Tg) formed continuous films, but hard ones (high Tg) produced fascinating arrays of cracks. For both soft and rigid particles, the lateral stresses were tensile and scaled on the surface tension divided by the particle radius. Clearly, tensile stresses in the plane of the film responsible for cracking arise from the same capillary pressure that drives compression in the normal direction. Solving the model (Routh & Russel 1996, 1999) for lateral flow of the fluid dispersion prior to close packing and deformation of the solid beyond close packing yields volume fraction, film thickness, and stress profiles for comparison with observations for both film-forming and film-cracking cases.

Role of capillary stresses in film formation.

It has been known for a long time that many mixtures of granular materials tend to segregate when tumbled in a rotating horizontal cylinder, with the different components separating into bands of relatively pure single concentration along the rotational axis [Mixing of Solids, Advances in Chemical Eng., edited by T. B. Drew and J. W. Hoopes (Academic Press, New York, 1952), Vol. 2, p. 211]. Here we report a phenomenon that seems to be analogous, but in suspensions of monodisperse neutrally buoyant spherical particles in a Newtonian liquid medium being sheared in a partially filled horizontal Couette device in which the suspension separates itself into alternating regions of high and low particle concentration along the length of the tube. The experiment is mostly qualitative, the aim at this stage being primarily to provide photographic evidence of a curious and as yet unexplained phenomenon.

Particle segregation in monodisperse sheared suspensions

One of the tests for determining the bond strength of adhesives involves measuring the force or the work required to pull apart two surfaces separated by a thin film of adhesive The pull-off force is measured via the bending of a cantilever that connects one of the surfaces to a motor controlled vertical traverse Although such tests are routinely performed, little attention has been paid to the understanding of force measurements and their relation to the dynamics of the instrument Specifically, the measured force versus gap profile for the pull-off process is different from that measured when the same adhesive is compressed between two approaching surfaces Through experiments on Newtonian liquids and a simple analysis involving lubrication analysis of thin liquid films, we show that the hysteresis in measurements results from a combination of an instrument-related instability and the nucleation and collapse of cavitation bubbles in the flow field

Mahesh S. Tirumkudulu

Papers

Cracking in drying colloidal films.

Cracking in Drying Latex Films

Role of capillary stresses in film formation.

Particle segregation in monodisperse sheared suspensions

On the measurement of “tack” for adhesives