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

Chemistry of Martian Soils from the Mars Exploration Rover APXS Instruments

The martian surface is covered with debris formed by several mechanisms and mobilized by various processes. Volcanism, impact, physical weathering and chemical alteration combine to produce particles of sizes from dust to boulders composed of primary mineral and rock fragments, partially altered primary materials, alteration minerals and shock-modified materials from all of these. Impacts and volcanism produce localized deposits. Winds transport roughly sand-sized material over intermediate distances, while periodic dust storms deposit a global dust layer of the finest fraction. The compositions of clastic sediments can be used to evaluate regional differences in crustal composition and/or weathering processes. Here we examine the growing body of chemical data on soils in Gusev crater and Meridiani Planum returned by the Alpha Particle X-ray Spectrometer (APXS) instruments on the rovers Spirit (MERA) and Opportunity (MERB), following on earlier results based on smaller data sets [1-4]

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

Rendering Non-Euclidean Space in Real-Time Using Spherical and Hyperbolic Trigonometry

We introduce a method of calculating and rendering shapes in a non-Euclidean 2D space in real-time using hyperbolic and spherical trigonometry. We record the objects’ parameters in a polar coordinate system and use azimuthal equidistant projection to render the space onto the screen. We discuss the complexity of this method, renderings produced, limitations and possible applications of the created software as well as potential future developments

Recent Results From the Opportunity Rover's Exploration of Endeavour Crater, Mars

The Mars Exploration Rover Opportunity is beginning its 11th year of exploration and as of sol 3535 (1/3/14 UTC) has traversed 38,729 m (based on wheel turns) across the plains of Meridiani and the rim of the approx. 22 km wide Noachian Endeavour Crater. Opportunity has investigated ancient sulfate-rich sand-stones (Burns formation) that dominate the plains and formed in ancient playa and dune environments, characterized impact breccias (Shoemaker formation) and their aqueous alteration on Endeavour's Cape York rim segment, and investigated extensive aqueous alteration of rocks on Cape York's Matijevic Hill that stratigraphically underlie Shoemaker formation and predate the Endeavour-forming event. In this abstract results from Opportunity's recent exploration of Endeavour's rim are covered, focusing on comparing what was found on Matijevic Hill with observations acquired on Murray Ridge, where Opportunity will spend its sixth winter at Cook Haven

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

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

Possible Ni-Rich Mafic-Ultramafic Magmatic Sequence in the Columbia Hills: Evidence from the Spirit Rover

The Spirit rover landed on geologic units of Hesperian age in Gusev Crater. The Columbia Hills rise above the surrounding plains materials, but orbital images show that the Columbia Hills are older [1, 2]. Spirit has recently descended the southeast slope of the Columbia Hills doing detailed measurements of a series of outcrops. The mineralogical and compositional data on these rocks are consistent with an interpretation as a magmatic sequence becoming increasingly olivine-rich down slope. The outcrop sequence is Larry s Bench, Seminole, Algonquin and Comanche. The "teeth" on the Rock Abrasion Tool (RAT) wore away prior to arrival at Larry s Bench; the data discussed are for RAT brushed surfaces

Quantifying the Complete Mineral Assemblages in Rocks of GUSEV Crater, Mars

Determining the complete mineralogy of Mars rocks by remote sensing has remained a challenge, because of inherent limitations in the minerals that can be detected and uncertainties in spectral modeling. A subset of the igneous rocks of Gusev crater provide a unique opportunity to determine modal mineralogy, because of limited alteration and the analytical capabilities of the Athena instrument package. Here we estimate the absolute (wt. %) abundances of Fe-bearing minerals from Moessbauer spectra (previously reported only as "areas for component subspectra"), and compare these results to the normative mineralogy calculated from APXS elemental analyses. We also test our preferred mineralogy by comparison of Mini-TES spectra with synthetic thermal emission spectra

Fe-Bearing Phases Indentified by the Moessbauer Spectrometers on the Mars Exploration Rovers: An Overview

The twin Mars Exploration Rovers Spirit and Opportunity have explored the martian surface at Gusev Crater (GC) and Meridiani Planum (MP), respectively, for about two Earth years. The Moessbauer (MB) spectrometers on both rovers have analyzed an aggregate of approx.200 surface targets and have returned to Earth information on the oxidation state of iron, the mineralogical composition of Fe-bearing phases, and the distribution of Fe among oxidation states and phases at the two landing sites [1-7]. To date, 15 component subspectra (10 doublets and 5 sextets) have been identified and most have been assigned to mineralogical compositions. Two subspectra are assigned to phases (jarosite and goethite) that are marker minerals for aqueous processes because they contain hydroxide anion in their structures. In this paper, we give an overview of the Febearing phases identified and their distributions at Gusev crater and Meridiani Planum