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

We present a method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations. We used that method in combination with detailed density functional calculations to develop a detailed description of the free-energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias. This allowed us to identify the origin of the overpotential found for this reaction. Adsorbed oxygen and hydroxyl are found to be very stable intermediates at potentials close to equilibrium, and the calculated rate constant for the activated proton/electron transfer to adsorbed oxygen or hydroxyl can account quantitatively for the observed kinetics. On the basis of a database of calculated oxygen and hydroxyl adsorption energies, the trends in the oxygen reduction rate for a large number of different transition and noble metals can be accounted for. Alternative reaction mechanisms involving proton/electron transfer to ...

/pdf/origin-of-the-overpotential-for-oxygen-reduction-at-a-fuel-jdt5gxiyj8.pdf

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

The interest in nanoscale materials stems from the fact that new properties are acquired at this length scale and, equally important, that these properties * To whom correspondence should be addressed. Phone, 404-8940292; fax, 404-894-0294; e-mail, mostafa.el-sayed@ chemistry.gatech.edu. † Case Western Reserve UniversitysMillis 2258. ‡ Phone, 216-368-5918; fax, 216-368-3006; e-mail, burda@case.edu. § Georgia Institute of Technology. 1025 Chem. Rev. 2005, 105, 1025−1102

Chemistry and properties of nanocrystals of different shapes.

A fundamental change has been achieved in understanding surface electrochemistry due to the profound knowledge of the nature of electrocatalytic processes accumulated over the past several decades and to the recent technological advances in spectroscopy and high resolution imaging. Nowadays one can preferably design electrocatalysts based on the deep theoretical knowledge of electronic structures, via computer-guided engineering of the surface and (electro)chemical properties of materials, followed by the synthesis of practical materials with high performance for specific reactions. This review provides insights into both theoretical and experimental electrochemistry toward a better understanding of a series of key clean energy conversion reactions including oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER). The emphasis of this review is on the origin of the electrocatalytic activity of nanostructured catalysts toward the aforementioned reactions by correlating the apparent electrode performance with their intrinsic electrochemical properties. Also, a rational design of electrocatalysts is proposed starting from the most fundamental aspects of the electronic structure engineering to a more practical level of nanotechnological fabrication.

Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions

This review summarizes theoretical progress in the field of active matter, placing it in the context of recent experiments. This approach offers a unified framework for the mechanical and statistical properties of living matter: biofilaments and molecular motors in vitro or in vivo, collections of motile microorganisms, animal flocks, and chemical or mechanical imitations. A major goal of this review is to integrate several approaches proposed in the literature, from semimicroscopic to phenomenological. In particular, first considered are ``dry'' systems, defined as those where momentum is not conserved due to friction with a substrate or an embedding porous medium. The differences and similarities between two types of orientationally ordered states, the nematic and the polar, are clarified. Next, the active hydrodynamics of suspensions or ``wet'' systems is discussed and the relation with and difference from the dry case, as well as various large-scale instabilities of these nonequilibrium states of matter, are highlighted. Further highlighted are various large-scale instabilities of these nonequilibrium states of matter. Various semimicroscopic derivations of the continuum theory are discussed and connected, highlighting the unifying and generic nature of the continuum model. Throughout the review, the experimental relevance of these theories for describing bacterial swarms and suspensions, the cytoskeleton of living cells, and vibrated granular material is discussed. Promising extensions toward greater realism in specific contexts from cell biology to animal behavior are suggested, and remarks are given on some exotic active-matter analogs. Last, the outlook for a quantitative understanding of active matter, through the interplay of detailed theory with controlled experiments on simplified systems, with living or artificial constituents, is summarized.

Hydrodynamics of soft active matter

Surface strain plays a major role in determining the rate limiting step and catalytic activity of platinum for CO oxidation.

Lattice strain effects on CO oxidation on Pt(111).

Lithium-oxygen has one of the highest specific energies among known electrochemical couples and holds the promise of substantially boosting the specific energy of portable batteries. Mechanistic information of the oxygen reduction reaction by Li (Li-ORR) is scarce, and the factors limiting the discharge and charge efficiencies of the Li-oxygen cathode are not understood. To shed light on the fundamental surface chemistry of Li-ORR, we have performed periodic density functional theory calculations in conjunction with thermodynamic modeling for two metal surfaces, Au(111) and Pt(111). On clean Au(111) initial O2 reduction via superoxide (LiO2) formation has a low reversible potential of 1.51 V. On clean Pt(111), the dissociative adsorption of O2 is facile and the reduction of atomic O has a reversible potential of 1.97 V, whereas the associative channel involving LiO2 is limited by product stability versus O to 2.04 V. On both surfaces O2 lithiation significantly weakens the O–O bond, so the product selecti...

O2 reduction by lithium on Au(111) and Pt(111)

The nature of the spiral structure of the Milky Way has long been debated. Only in the last decade have astronomers been able to accurately measure distances to a substantial number of high-mass star-forming regions, the classic tracers of spiral structure in galaxies. We report distance measurements at radio wavelengths using the Very Long Baseline Array for eight regions of massive star formation near the Local spiral arm of the Milky Way. Combined with previous measurements, these observations reveal that the Local Arm is larger than previously thought, and both its pitch angle and star formation rate are comparable to those of the Galaxy's major spiral arms, such as Sagittarius and Perseus. Toward the constellation Cygnus, sources in the Local Arm extend for a great distance along our line of sight and roughly along the solar orbit. Because of this orientation, these sources cluster both on the sky and in velocity to form the complex and long enigmatic Cygnus X region. We also identify a spur that branches between the Local and Sagittarius spiral arms.

https://advances.sciencemag.org/content/advances/2/9/e1600878.full.pdf

The local spiral structure of the Milky Way.

The Milky Way Imaging Scroll Painting (MWISP) project is an unbiased Galactic plane CO survey for mapping regions of l=-10deg to +250deg and |b|<5.2deg with the 13.7 m telescope of the Purple Mountain Observatory. The legacy survey aims to observe the 12CO, 13CO, and C18O (J=1-0) lines simultaneously with full sampling using the nine-beam Superconducting SpectroScopic Array Receiver (SSAR) system with an instantaneous bandwidth of 1 GHz. In this paper, the completed 250 deg^2 data from l=+25.8deg to +49.7deg are presented with a grid spacing of 30" and a typical rms noise level of ~0.5 K for 12CO at the channel width of 0.16 km/s and ~0.3 K for 13CO and C18O at 0.17 km/s. The high quality data with moderate resolution (50"), uniform sensitivity, and high spatial dynamic range, allow us to investigate the details of molecular clouds (MCs) traced by the three CO isotope lines. Three interesting examples are briefly investigated, including distant Galactic spiral arms traced by CO emission with VLSR<0 km/s, the bubble-like dense gas structure near the HII region W40, and the MCs distribution perpendicular to the Galactic plane.

The Milky Way Imaging Scroll Painting (MWISP): Project Details and Initial Results from the Galactic Longitude of 25.8deg to 49.7deg

The Milky Way Imaging Scroll Painting (MWISP) project is an unbiased Galactic plane CO survey for mapping regions of l=-10deg to +250deg and |b|<5.2deg with the 13.7 m telescope of the Purple Mountain Observatory. The legacy survey aims to observe the 12CO, 13CO, and C18O (J=1-0) lines simultaneously with full sampling using the nine-beam Superconducting SpectroScopic Array Receiver (SSAR) system with an instantaneous bandwidth of 1 GHz. In this paper, the completed 250 deg^2 data from l=+25.8deg to +49.7deg are presented with a grid spacing of 30\" and a typical rms noise level of ~0.5 K for 12CO at the channel width of 0.16 km/s and ~0.3 K for 13CO and C18O at 0.17 km/s. The high quality data with moderate resolution (50\"), uniform sensitivity, and high spatial dynamic range, allow us to investigate the details of molecular clouds (MCs) traced by the three CO isotope lines. Three interesting examples are briefly investigated, including distant Galactic spiral arms traced by CO emission with VLSR<0 km/s, the bubble-like dense gas structure near the HII region W40, and the MCs distribution perpendicular to the Galactic plane.

Ye Xu

Papers

Lattice strain effects on CO oxidation on Pt(111).

O2 reduction by lithium on Au(111) and Pt(111)

The local spiral structure of the Milky Way.

The Milky Way Imaging Scroll Painting (MWISP): Project Details and Initial Results from the Galactic Longitude of 25.8deg to 49.7deg

The Milky Way Imaging Scroll Painting (MWISP): Project Details and Initial Results from the Galactic Longitudes of 25.°8-49.°7