Efficiency of classical molecular dynamics algorithms on supercomputers

High performance computing hardware is developed faster than the algorithms for fundamental mathematical models such as classical molecular dynamics are adapted. A wide variety of choice makes it necessary to determine clear criteria based on the computational efficiency of a specific algorithm on a particular hardware. The LINPACK benchmark can no longer serve this purpose. In this paper, we analyze the solution time–peak performance metric based on practical considerations. In this metric, we compare different hardware (both current and obsolete) based on the example of the LAMMPS benchmark, which is widely used for atomistic simulations. It is shown that the considered metric can be used for unambiguous comparison of different combinations of CPUs, accelerators, and interconnection.     

Growth of diamond microcrystals by the oriented attachment mechanism at high pressure and high temperature

For the first time it has been experimentally shown that a powder of detonation nanodiamonds (DND) and a saturated acyclic hydrocarbon, mono- or dibasic alcohol, used as the reaction mixture after treatment at high pressures (5–8 GPa) and high temperatures (1300–1800°C) results in the formation of diamond single crystals up to 15 micron in size. The Raman spectrum indicates that the diamonds have a perfect of crystal structure. It has been suggested that the oriented attachment mechanism is responsible for growth of micrometer-size diamond single crystals out of DND particles with sizes of about 5 nm under these technological conditions.     

Ionization of glycine molecules by α-particles with keV energies

The method of “multistop” time-of-flight mass spectrometry has been used to study the mechanism of radiation damage to glycine molecules in the gas phase upon their interaction with He²⁺ ions with energy E _p = 4 keV/amu. The relative cross sections of various elementary processes occurring in single collisions of glycine molecules with the ions were measured for the first time. A difference was found between the fragmentations of intermediate doubly charged ions formed in capture of a single electron with ionization and in two-electron capture, which is accounted for by the difference between the excitation energies of molecular ions.     

Mechanisms of Current Transfer in Electrodeposited Layers of Submicron Semiconductor Particles

Technical Physics Letters - Current–voltage (I–V) characteristics of conductance in multigrain layers of submicron particles of silicon, gallium arsenide, indium arsenide, and indium...     

Thermal diffusivity of submicro- and nanocrystalline Zr–2.5% Nb and Zr–50% Nb alloys at high temperatures

Measurement data are given for the thermal diffusivity of Zr–2.5% Nb and Zr–50% Nb alloys both with the usual polycrystalline structure and with submicro- and nanocrystalline structures at high temperatures, which were determined in the automated mode using the dynamic technique of plane temperature waves.     

Benz(a)pyrene content in the salt samples obtained from the borehole waters of the Krasnodar deposit

Benz(a)pyrene content in the samples of salt obtained from water ground of the Krasnodar field was assayed by means of the spectral fluorescent method. The table salt "Extra" manufactured by the Slavyansk salt-works supplying the trade network (GOST 13830-68) served as control. 15 samples (60 reference standards) were examined. It was established that 3 of 5 tested samples obtained from purified concentrated brine of water ground of the Krasnodar field contained benz(a)pyrene in an amount of 0.0351 microgram/kg up to 0.16 microgram/kg. Benz(a)pyrene (0.104 microgram/kg) was detected in 1 of 4 tested samples of the salt "Extra". It is concluded that tested salt samples obtained from concentrated brine of water ground of the Krasnodar field contain an insignificant amount of benz(a)pyrene.     

Business process model abstraction: a definition, catalog, and survey

The discipline of business process management aims at capturing, understanding, and improving work in organizations by using process models as central artifacts. Since business-oriented tasks require different information from such models to be highlighted, a range of abstraction techniques has been developed over the past years to manipulate overly detailed models. At this point, a clear understanding of what distinguishes these techniques and how they address real world use cases has not yet been established. In this paper we systematically develop, classify, and consolidate the use cases for business process model abstraction and present a case study to illustrate the value of this technique. The catalog of use cases that we present is based on a thorough evaluation of the state of the art, as well as on our cooperation with end users in the health insurance sector. It has been subsequently validated by experts from the consultancy and tool vendor domains. Based on our findings, we evaluate how the existing business process model abstraction approaches support the discovered use cases and reveal which areas are not adequately covered, as such providing an agenda for further research in this area.     

From fine-grained to abstract process models: A semantic approach

Organizations actively managing their business processes face a rapid growth of the number of process models that they maintain. Business process model abstraction has proven to be an effective means to generate readable, high-level views on business process models by showing coarse-grained activities and leaving out irrelevant details. In this way, abstraction facilitates a more efficient management of process models, as a single model can provide for many relevant views. Yet, it is an open question how to perform abstraction in the same skillful way as experienced modelers combine activities into more abstract tasks. This paper presents an approach that uses semantic information of a process model to decide on which activities belong together, which extends beyond existing approaches that merely exploit model structural characteristics. The contribution of this paper is twofold: we propose a novel activity aggregation method and suggest how to discover the activity aggregation habits of human modelers. In an experimental validation, we use an industrial process model repository to compare the developed activity aggregation method with actual modeling decisions, and observe a strong correlation between the two. The presented work is expected to contribute to the development of modeling support for the effective process model abstraction.