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 pace of materials discovery for heterogeneous catalysts and electrocatalysts could, in principle, be accelerated by the development of efficient computational screening methods. This would require an integrated approach, where the catalytic activity and stability of new materials are evaluated and where predictions are benchmarked by careful synthesis and experimental tests. In this contribution, we present a density functional theory-based, high-throughput screening scheme that successfully uses these strategies to identify a new electrocatalyst for the hydrogen evolution reaction (HER). The activity of over 700 binary surface alloys is evaluated theoretically; the stability of each alloy in electrochemical environments is also estimated. BiPt is found to have a predicted activity comparable to, or even better than, pure Pt, the archetypical HER catalyst. This alloy is synthesized and tested experimentally and shows improved HER performance compared with pure Pt, in agreement with the computational screening results.

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

Metal species with different size (single atoms, nanoclusters, and nanoparticles) show different catalytic behavior for various heterogeneous catalytic reactions. It has been shown in the literature that many factors including the particle size, shape, chemical composition, metal–support interaction, and metal–reactant/solvent interaction can have significant influences on the catalytic properties of metal catalysts. The recent developments of well-controlled synthesis methodologies and advanced characterization tools allow one to correlate the relationships at the molecular level. In this Review, the electronic and geometric structures of single atoms, nanoclusters, and nanoparticles will be discussed. Furthermore, we will summarize the catalytic applications of single atoms, nanoclusters, and nanoparticles for different types of reactions, including CO oxidation, selective oxidation, selective hydrogenation, organic reactions, electrocatalytic, and photocatalytic reactions. We will compare the results o...

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles.

https://digitalcommons.unl.edu/cgi/viewcontent.cgi?article=1131&context=usdoepub

A review of polymer electrolyte membrane fuel cells: Technology, applications,and needs on fundamental research

There is a special reason for reviewing this book at this time: it is the 50th edition of a compendium that is known and used frequently in most chemical and physical laboratories in many parts of the world. Surely, a publication that has been published for 56 years, withstanding the vagaries of science in this century, must have had something to offer. There is another reason: while the book is a standard fixture in most chemical and physical laboratories, including those in medical centers, it is not as frequently seen in the laboratories of physician's offices (those either in solo or group practice). I believe that the Handbook can be useful in those laboratories. One of the reasons, among others, is that the various basic items of information it offers may be helpful in new tests, either physical or chemical, which are continuously being published. The basic information may relate

Handbook of Chemistry and Physics

Although actuation in biological systems is exclusively powered by chemical energy, this concept has not been realized in man-made actuator technologies, as these rely on generating heat or electricity first. Here, we demonstrate that surface-chemistry-driven actuation can be realized in high-surface-area materials such as nanoporous gold. For example, we achieve reversible strain amplitudes of the order of a few tenths of a per cent by alternating exposure of nanoporous Au to ozone and carbon monoxide. The effect can be explained by adsorbate-induced changes of the surface stress, and can be used to convert chemical energy directly into a mechanical response, thus opening the door to surface-chemistry-driven actuator and sensor technologies.

Surface-chemistry-driven actuation in nanoporous gold

Dimension changes on the order of 0.1% or above in response to an applied voltage have been reported for many types of materials, including ceramics, polymers, and carbon nanostructures, but not, so far, for metals. We show that reversible strain amplitudes comparable to those of commercial piezoceramics can be induced in metals by introducing a continuous network of nanometer-sized pores with a high surface area and by controlling the surface electronic charge density through an applied potential relative to an electrolyte impregnating the pores.

https://science.sciencemag.org/content/sci/300/5617/312.full.pdf

Charge-induced reversible strain in a metal.

We report a macroscopic shrinkage by up to 30 vol % during electrochemical dealloying of Ag-Au. Since the original crystal lattice is maintained during the process, we suggest that the formation of nanoporous gold in our experiments is accompanied by the creation of a large number of lattice defects and by local plastic deformation.

Volume change during the formation of nanoporous gold by dealloying.

Non-linear deformation mechanisms during nanoindentation

The mechanical properties of nanoporous Au have been investigated by uniaxial compression. Micron-sized columns were machined in the surface of nanoporous Au using a focused Ga+ beam and compressed with a flat punch in a nanoindenter. Using scaling laws for foams, the yield strength of the 15nm diameter ligaments is estimated to be 1.5GPa, close to the theoretical strength of Au. This value agrees well with extrapolations of the yield strength of submicron, fully dense gold columns and shows that in addition to foam density and structure, the absolute size of ligaments and cell walls can be used to tailor foam properties.

Denis Kramer

Papers

Surface-chemistry-driven actuation in nanoporous gold

Charge-induced reversible strain in a metal.

Volume change during the formation of nanoporous gold by dealloying.

Non-linear deformation mechanisms during nanoindentation

Approaching the theoretical strength in nanoporous Au