Molecular dynamics in arbitrary geometries : parallel evaluation of pair forces

A new algorithm for calculating intermolecular pair forces in molecular dynamics (MD) simulations on a distributed parallel computer is presented. The arbitrary interacting cells algorithm (AICA) is designed to operate on geometrical domains defined by an unstructured, arbitrary polyhedral mesh that has been spatially decomposed into irregular portions for parallelisation. It is intended for nano scale fluid mechanics simulation by MD in complex geometries, and to provide the MD component of a hybrid MD/continuum simulation. The spatial relationship of the cells of the mesh is calculated at the start of the simulation and only the molecules contained in cells that have part of their surface closer than the cut-off radius of the intermolecular pair potential are required to interact. AICA has been implemented in the open source C++ code OpenFOAM, and its accuracy has been indirectly verified against a published MD code. The same system simulated in serial and in parallel on 12 and 32 processors gives the same results. Performance tests show that there is an optimal number of cells in a mesh for maximum speed of calculating intermolecular forces, and that having a large number of empty cells in the mesh does not add a significant computational overhead

More on the Possible Composition of the Meridiani Hematite-Rich Concretions

Elsewhere in these proceedings, Schneider et al. discuss compositional constraints on hematite-rich spherule (blueberry) formation at Meridiani Planum. Schneider et al. provide the background for work done to date to understand the composition and mineralogy of the spherules and devise a test of possible concretion growth processes. They also report the results of area analyses of spherules in targets analyzed with the Alpha Particle X-ray Spectrometer (APXS) and test several possible models for included components other than hematite. In this abstract, we use the compositional trends for spherule-rich targets to compute possible elemental compositions of the spherules. This approach differs from that of, which also used a determination of the area of spherules in APXS targets, coupled with a correction for the radial acceptance function, to try to un-mix the compositions directly, using 2 and 3-component models and mass balance. That approach contained a fair amount of uncertainty owing to problems associated with irregular and heterogeneous target geometry, unknown composition of non-spherule lithic components, and variable dust coatings on spherules. Since then, Opportunity has analyzed additional spherule-rich targets, and the compositional trends so obtained permit a more direct assessment of the data

Compositional Constraints on Hematite-Rich Spherule (Blueberry) Formation at Meridiani Planum, Mars

Meridiani Planum was chosen as the landing site for the Mars Exploration Rover Opportunity partially based on Mars Global Surveyor Thermal Emission Spectrometer data indicating an abundance of hematite. Hematite often forms through processes that involve water, so the site was a promising one to determine whether conditions on Mars were ever suitable for life. Opportunity struck pay dirt; it s Miniature Thermal Emission Spectrometer (Mini-TES) and Mossbauer Spectrometer (MB) confirmed the presence of hematite in sulfate-rich sedimentary beds and in lag deposits. Meridiani Planum rocks contain three main components: silicate phases, sulfate and possibly chloride salts, and ferric oxide phases such as hematite. Primary igneous phases are at low abundance despite the basaltic origin of the protoliths. Jarosite, an alkali ferric sulfate, was identified by Mossbauer. Some of the hematite is contained in the spherules, and some resides in finer grains in outcrops. Mossbauer and Mini-TES data indicate that hematite is a dominant constituent of the spherules. Panoramic Camera (Pancam) and Microscopic Imager (MI) images of spherule interiors show that hematite is present throughout. The exact composition of the spherules is unknown. Mini-TES only identifies a hematite signature in the spherules; any other constituents have an upper limit of 5-10% .The MB data are consistent with the spherules being composed of only hematite

An empirical evaluation of prediction by partial matching in assembly assistance systems

Industrial assistive systems result from a multidisciplinary effort that integrates IoT (and Industrial IoT), Cognetics, and Artificial Intelligence. This paper evaluates the Prediction by Partial Matching algorithm as a component of an assembly assistance system that supports factory workers, by providing choices for the next manufacturing step. The evaluation of the proposed method was performed on datasets collected within an experiment involving trainees and experienced workers. The goal is to find out which method best suits the datasets in order to be integrated afterwards into our context-aware assistance system. The obtained results show that the Prediction by Partial Matching method presents a significant improvement with respect to the existing Markov predictors

A Simplified View of the Geochemical Diversity Surrounding Home Plate

The Home Plate feature (Fig. 1) within the Inner Basin of the Columbia Hills consists of layered rocks and has been interpreted as an accumulation of pyroclastic deposits [1]. Samples analyzed by the Alpha Particle X-ray Spectrometer within ~25 meters of the eastern margin of Home Plate exhibit a strikingly diverse range of geochemical compositions, including the highest levels of Mg, Si, K, Zn, and Ni measured at Gusev Crater. This wide range of chemical variability across the 40+ samples analyzed on and near Home Plate can be represented by contributions from only six primary components. This reconstruction is not reflected in the M ssbauer mineralogy suggesting that significant alteration of the contributing components has occurred

Subsurface Weathering of Rocks and Soils at Gusev Crater

Data collected by the Mars Exploration Rover (MER) Spirit at Gusev Crater suggest that enhanced weathering of rocks and soils occurs beneath the immediate surface. We suggest that this alteration occurs over geological timescales under present climatic conditions and is a result of diurnal condensation of thin-films of water on subsurface materials. Additional information is included in the original extended abstract

PYTi-NiCr Signatures in the Columbia Hills are Present in Certain Martian Meteorites

Uniquely high levels of phosphorus and titanium were observed in several samples [1-3] by the APXS x-ray fluorescence measurements as the MER Spirit rover climbed Husband Hill (Columbia Hills, Gusev crater, Mars). A careful study of many such samples and their geochemical variability has revealed additional elements in this pattern, and that the derived multi-element signature is also unambiguously manifested in several martian meteorites

Chemostratigraphy and Fe Mineralogy of the Victoria Crater Duck Bay Section: Opportunity APXS and Moessbauer Results

Meridiani Planum is a vast plain of approximately horizontally bedded sedimentary rocks composed of mixed and reworked basaltic and evaporitic sands containing secondary, diagenetic minerals [e.g., 1-5]. Because bedding planes are subparallel to topography, investigation of contiguous stratigraphy requires examining exposures in impact craters. Early in the mission (sols 130-317), Opportunity was commanded to do detailed study of exposed outcrops in Endurance crater, including the contiguous Karatepe section at the point of ingress. Just over 1000 sols later and roughly 7 km to the south, the rover is being commanded to do a similar study of the Duck Bay section of Victoria crater. Here we report on the preliminary results from the Alpha Particle X-ray Spectrometer (APXS) and Moessbauer instruments

Chemical Evidence for Smectites and Zeolites on Mars: Criteria and Limitations

Aqueous alteration on Mars can produce a range of tell-tale secondary minerals [1]. Surface missions typically obtain detailed and highly localized element compositional information, but not always mineralogical information, whereas orbital missions deduce mineralogy from relatively high spatial resolution IR spectral mapping (decameters scale, for CRISM), but obtain element data only over much larger areas of martian terrain (~200 km). Surface missions have also discovered several occurrences of major geochemical alteration of igneous precursors, for many of which elemental compositional is the only diagnostic information available. Many types of clays and zeolites have quasi-unique element profiles which may be used to implicate their presence. In some cases, one or more candidate minerals are sufficiently close in their component elements and their stoichiometry that ambiguity must remain, unless other constraints can be brought to bear. Geochemical characteristics of alteration products most likely on Mars can be compared to results from MER and MSL rover missions (e.g. Independence [4] and Esperance samples). These considerations are needed for MER Opportunity rover now that Mini-TES is no longer operational. It also has importance for exploration by the MSL Curiosity rover because inferences and deductions available from ChemCam (CCAM) remote LIBS and/or in situ x-ray fluorescence (APXS) can be used as indicators for triage to select materials to sample for limited-resource instruments, SAM and Chemin

Sorting out Compositional Trends in Sedimentary Rocks of the Bradbury Group (Aeolus Palus), Gale Crater, Mars

Sedimentary rocks are composed of detrital grains derived from source rocks, which are altered by chemical weathering, sorted during transport, and cemented during diagenesis. Fluvio-lacustrine sedimentary rocks of the Bradbury group, observed on the floor of Gale crater by the Curiosity rover during its first 860 Martian solar days, show trends in bulk chemistry that are consistent with sorting of mineral grains during transport. The Bradbury group rocks are uniquely suited for sedimentary provenance analysis because they appear to have experienced negligible cation loss (i.e., open-system chemical weathering) at the scale of the Alpha Particle X-ray Spectrometer bulk chemistry analyses based on low Chemical Index of Alteration values and successful modeling of >90% of the (volatile-free) targets as mixtures of primary igneous minerals. Significant compositional variability between targets is instead correlated to grain-size and textural characteristics of the rocks; the coarsest-grained targets are enriched in Al_2O_3, SiO_2, and Na_2O, whereas the finer-grained targets are enriched in mafic components. This is consistent with geochemical and mineralogical modeling of the segregation of coarse-grained plagioclase from finer-grained mafic minerals (e.g., olivine and pyroxenes), which would be expected from hydrodynamic sorting of the detritus from mechanical breakdown of subalkaline plagioclase-phyric basalts. While the presence of a distinctive K_2O-rich stratigraphic interval shows that input from at least one distinctive alkali-feldspar-rich protolith contributed to basin fill, the dominant compositional trends in the Bradbury group are consistent with sorting of detrital minerals during transport from relatively homogeneous plagioclase-phyric basalts