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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

The physical and chemical properties of nanophase materials rely on their crystal and surface structures. Transmission electron microscopy (TEM) is a powerful and unique technique for structure characterization. The most important application of TEM is the atomic-resolution real-space imaging of nanoparticles. This article introduces the fundamentals of TEM and its applications in structural determination of shape-controlled nanocrystals and their assemblies. By forming a nanometer size electron probe, TEM is unique in identifying and quantifying the chemical and electronic structure of individual nanocrystals. Electron energy-loss spectroscopy analysis of the solid-state effects and mapping the valence states are even more attractive. In situ TEM is demonstrated for characterizing and measuring the thermodynamic, electric, and mechanical properties of individual nanostructures, from which the structure−property relationship can be registered with a specific nanoparticle/structure.

Transmission Electron Microscopy of Shape-Controlled Nanocrystals and Their Assemblies

Alloying has long been used to confer desirable properties to materials. Typically, it involves the addition of relatively small amounts of secondary elements to a primary element. For the past decade and a half, however, a new alloying strategy that involves the combination of multiple principal elements in high concentrations to create new materials called high-entropy alloys has been in vogue. The multi-dimensional compositional space that can be tackled with this approach is practically limitless, and only tiny regions have been investigated so far. Nevertheless, a few high-entropy alloys have already been shown to possess exceptional properties, exceeding those of conventional alloys, and other outstanding high-entropy alloys are likely to be discovered in the future. Here, we review recent progress in understanding the salient features of high-entropy alloys. Model alloys whose behaviour has been carefully investigated are highlighted and their fundamental properties and underlying elementary mechanisms discussed. We also address the vast compositional space that remains to be explored and outline fruitful ways to identify regions within this space where high-entropy alloys with potentially interesting properties may be lurking. High-entropy alloys have greatly expanded the compositional space for alloy design. In this Review, the authors discuss model high-entropy alloys with interesting properties, the physical mechanisms responsible for their behaviour and fruitful ways to probe and discover new materials in the vast compositional space that remains to be explored.

High-entropy alloys

Cast light metal alloys have retained their importance and unique characteristics as first candidates when cost-function relationship is considered. Hypoeutectic aluminum silicon alloys as (A356) exhibit several specific and interesting properties that qualify them to be used in many automotive and aeronautical applications. Evidence of significant enhancement in strength in the properties of Al-Si cast alloys by incorporating nano-particles have been recently presented. The present study aims at developing nano-dispersed Al-Si alloys with suitable casting methods that assure the dispersion of the nano-particles. In this work a number of cast samples of A356 were prepared by rheo-casting in a specially designed and built furnace unit allowing for the addition of the nano-particles into the molten Al-Si alloy in the semi-solid state with mechanical stirring. The microstructural features and the mechanical properties of the cast and T6 heat treated samples were investigated. The results obtained in this work showed enhancement in the mechanical strength of the nano-dispersed alloys, accompanied by significant increase in the elongation percentage, supported by evidence of refined dendrite arms length, and inter-lamellar spacing.

Influence of Nanodispersions on Properties and Microstructure Features of Cast and T6 Heat-Treated Al Si Hypoeutectic Alloys

Conventional fossil fuels such as gasoline or diesel should be substituted in the future by environmentally-friendly alternatives in order to reduce emissions in the transport sector and thus mitigate global warming. In this regard, iso-butanol is very promising as its chemical and physical properties are very similar to those of gasoline. Therefore, ongoing research deals with the development of catalytically-supported synthesis routes to iso-butanol, starting from renewably-generated methanol. This research has already revealed that the dehydrogenation of ethanol plays an important role in the reaction sequence from methanol to iso-butanol. To improve the fundamental understanding of the ethanol dehydrogenation step, the Temporal Analysis of Products (TAP) methodology was applied to illuminate that the catalysts used, Pt/C, Ir/C and Cu/C, are very active in ethanol adsorption. H2 and acetaldehyde are formed on the catalyst surfaces, with the latter quickly decomposing into CO and CH4 under the given reaction conditions. Based on the TAP results, this paper proposes a reaction scheme for ethanol dehydrogenation and acetaldehyde decomposition on the respective catalysts. The samples are characterized by means of N2 sorption and Scanning Transmission Electron Microscopy (STEM).

https://www.mdpi.com/2073-4344/10/10/1151/pdf

Ethanol Dehydrogenation : A Reaction Path Study by Means of Temporal Analysis of Products

Determination of the charge density distribution of crystals by energy filtered CBED

The appearance of White Etching Cracks (WEC), not covered by the ISO 281 modified failure rate calculation, leads to difficulties in predicting bearing reliability. This uncertainty in bearing applications leads to a worldwide activity in order to understand and prevent this situation since the WEC failure mode deviates from the traditional Rolling Contact Fatigue (RCF) mode. Plenty of factors have been found to influence this phenomenon over the years, however the precise initiation of the WEC is still under debate. In order to understand the initiation and analyze the temporal evolution, interrupted tests on the same material were performed under conditions that were known to lead to WEC formation and RCF. To avoid the added complexity of boundary lubrication, a Deep Groove Ball Bearing (DGBB) test rig under full lubrication (Elastohydrodynamic Lubrication, EHL) was chosen. Within a standard operating mode, named Mode 1 (RCF), the bearings are solely subjected to a radial load. By suspending the tests at different time steps, a continuous progress of changes in the subsurface material structure seen as equiaxed grains with low dislocation densities, identified as ferrite, is observed. The bearings did not fail up to load cycles of 109. In contrast, a Mode 2 Electrical Charged Contact Fatigue (ECCF) test provoked the early formation of cracks and crack networks, first without WEA, then later with WEA. It became obvious when comparing Mode 1 (RCF) with Mode 2 (ECCF) that Mode 2 (ECCF) achieves far fewer load cycles until failure occurs.

/pdf/a-study-on-early-stages-of-white-etching-crack-formation-7ygbpepe.pdf

Joachim Mayer

Papers

Influence of Nanodispersions on Properties and Microstructure Features of Cast and T6 Heat-Treated Al Si Hypoeutectic Alloys

Ethanol Dehydrogenation : A Reaction Path Study by Means of Temporal Analysis of Products

Determination of the charge density distribution of crystals by energy filtered CBED

A Study on Early Stages of White Etching Crack Formation under Full Lubrication Conditions

Synthesis, microstructure, and mechanical properties of YPd3B thin films