Modeling of ore-forming and geoenvironmental systems: Roles of fluid flow and chemical reaction processes

Ore-forming and geoenviromental systems commonly involve coupled fluid flowand chemical reaction processes. The advanced numerical methods and computational modeling have become indispensable tools for simulating such processes in recent years. This enables many hitherto unsolvable geoscience problems to be addressed using numerical methods and computational modeling approaches. For example, computational modeling has been successfully used to solve ore-forming and mine site contamination/remediation problems, in which fluid flow and geochemical processes play important roles in the controlling dynamic mechanisms. The main purpose of this paper is to present a generalized overview of: (1) the various classes and models associated with fluid flow/chemically reacting systems in order to highlight possible opportunities and developments for the future; (2) some more general issues that need attention in the development of computational models and codes for simulating ore-forming and geoenviromental systems; (3) the related progresses achieved on the geochemical modeling over the past 50 years or so; (4) the general methodology for modeling of oreforming and geoenvironmental systems; and (5) the future development directions associated with modeling of ore-forming and geoenviromental systems.

Monte Carlo modeling of polarized light propagation: Stokes vs Jones - Part I

This bipartite comparative study aims at inspecting the similarities and differences between the Jones and Stokes–Mueller formalisms when modeling polarized light propagation with numerical simulations of the Monte Carlo type. In this first part, we review the theoretical concepts that concern light propagation and detection with both pure and partially/totally unpolarized states. The latter case involving fluctuations, or “depolarizing effects,” is of special interest here: Jones and Stokes–Mueller are equally apt to model such effects and are expected to yield identical results. In a second, ensuing paper, empirical evidence is provided by means of numerical experiments, using both formalisms.

Potential desiccation cracks on Mars: A synthesis from modeling, analogue-field studies, and global observations

Potential desiccation polygons (PDPs) are polygonal surface patterns that are a common feature in Noachian-to-Hesperian-aged phyllosilicate- and chloride-bearing terrains and have been observed with size scales that range from cm-wide (by current rovers) to 10s of meters-wide. The global distribution of PDPs shows that they share certain traits in terms of morphology and geologic setting that can aid identification and distinction from fracturing patterns caused by other processes. They are mostly associated with sedimentary deposits that display spectral evidence for the presence of Fe/Mg smectites, Al-rich smectites or less commonly kaolinites, carbonates, and sulfates. In addition, PDPs may indicate paleolacustrine environments, which are of high interest for planetary exploration, and their presence implies that the fractured units are rich in smectite minerals that may have been deposited in a standing body of water. A collective synthesis with new data, particularly from the HiRISE camera suggests that desiccation cracks may be more common on the surface of Mars than previously thought. A review of terrestrial research on desiccation processes with emphasis on the theoretical background, field studies, and modeling constraints is presented here as well and shown to be consistent with and relevant to certain polygonal patterns on Mars.

Daily and seasonal thermal stresses in tilings: a field survey combined with numeric modeling

This study investigates thermally induced tensile stresses in ceramic tilings. Daily and seasonal thermal cycles, as well as, rare but extreme events, such as a hail-storm striking a heated terrace tiling, were studied in the field and by numerical modeling investigations. The field surveys delivered temperature– time diagrams and temperature profiles across tiling systems. These data were taken as input parameters for modeling the stress distribution in the tiling system in order to detect potential sites for material failure. Dependent on the thermal scenario (e.g., slow heating of the entire structure during morning and afternoon, or a rapid cooling of the tiles by a rain storm) the modeling indicates specific locations with high tensile stresses. Typically regions along the rim of the tiling field showed stresses, which can become critical with respect to the adhesion strength. Over the years, ongoing cycles of thermal expansion–contraction result in material fatigue promoting the propagation of cracks. However, the installation of flexible waterproofing membranes (applied between substrate and tile adhesive) represents an efficient technical innovation to reduce such crack propagation as confirmed by both numerical modeling results and microstructural studies on real systems.

Resolving diffusion in clay minerals at different time scales: Combination of experimental and modeling approaches

Since no single experimental or modeling technique provides data that allow a description of transport processes in clays and clay minerals at all relevant scales, several complementary approaches have to be combined to understand and explain the interplay between transport relevant phenomena. In this paper molecular dynamics simulations (MD) were used to investigate the mobility of water in the interlayer of montmorillonite (Mt), and to estimate the influence of mineral surfaces and interlayer ions on the water diffusion. Random Walk (RW) simulations based on a simplified representation of pore space in Mt were used to estimate and understand the effect of the arrangement of Mt particles on the meso- to macroscopic diffusivity of water. These theoretical calculations were complemented with quasielastic neutron scattering (QENS) measurements of aqueous diffusion in Mt with two pseudo-layers of water performed at four significantly different energy resolutions (i.e. observation times). The size of the interlayer and the size of Mt particles are two characteristic dimensions which determine the time dependent behavior of water diffusion in Mt. MD simulations show that at very short time scales water dynamics has the characteristic features of an oscillatory motion in the cage formed by neighbors in the first coordination shell. At longer time scales, the interaction of water with the surface determines the water dynamics, and the effect of confinement on the overall water mobility within the interlayer becomes evident. At time scales corresponding to an average water displacement equivalent to the average size of Mt particles, the effects of tortuosity are observed in the meso- to macroscopic pore scale simulations. Consistent with the picture obtained in the simulations, the QENS data can be described using a (local) 3D diffusion at short observation times, whereas at sufficiently long observation times a 2D diffusive motion is clearly observed. The effects of tortuosity measured in macroscopic tracer diffusion experiments are in qualitative agreement with RW simulations. By using experimental data to calibrate molecular and mesoscopic theoretical models, a consistent description of water mobility in clay minerals from the molecular to the macroscopic scale can be achieved. In turn, simulations help in choosing optimal conditions for the experimental measurements and the data interpretation. (C) 2014 Elsevier B.V. All rights reserved.

Kinetic simulation of neutral∕ionized gas and electrically charged dust in the coma of comet 67P∕Churyumov-Gerasimenko

The cometary coma is a unique phenomenon in the solar system being a planetary atmosphere influenced by little or no gravity. As a comet approaches the sun, the water vapor with some fraction of other gases sublimate, generating a cloud of gas, ice and other refractory materials (rocky and organic dust) ejected from the surface of the nucleus. Sublimating gas molecules undergo frequent collisions and photochemical processes in the near‐nucleus region. Owing to its negligible gravity, comets produce a large and highly variable extensive dusty coma with a size much larger than the characteristic size of the cometary nucleus. The Rosetta spacecraft is en route to comet 67P/Churyumov‐Gerasimenko for a rendezvous, landing, and extensive orbital phase beginning in 2014. Both, interpretation of measurements and safety consideration of the spacecraft require modeling of the comet’s dusty gas environment. In this work we present results of a numerical study of multispecies gaseous and electrically charged dust environment of comet Chyuryumov‐Gerasimenko. Both, gas and dust phases of the coma are simulated kinetically. Photolytic reactions are taken into account. Parameters of the ambient plasma as well as the distribution of electric/magnetic fields are obtained from an MHD simulation [1] of the coma connected to the solar wind. Trajectories of ions and electrically charged dust grains are simulated by accounting for the Lorentz force and the nucleus gravity.

Redistribution of particles across the nucleus of comet 67P/Churyumov-Gerasimenko

Context. We present an investigation of the surface properties of areas on the nucleus of comet 67P/Churyumov-Gerasimenko. Aims. We aim to show that transport of material from one part of the cometary nucleus to another is a significant mechanism that influences the appearance of the nucleus and the surface thermal properties. Methods. We used data from the OSIRIS imaging system onboard the Rosetta spacecraft to identify surface features on the nucleus that can be produced by various transport mechanisms. We used simple calculations based on previous works to establish the plausibility of dust transport from one part of the nucleus to another. Results. We show by observation and modeling that "airfall" as a consequence of non-escaping large particles emitted from the neck region of the nucleus is a plausible explanation for the smooth thin deposits in the northern hemisphere of the nucleus. The consequences are also discussed. We also present observations of aeolian ripples and ventifacts. We show by numerical modeling that a type of saltation is plausible even under the rarified gas densities seen at the surface of the nucleus. However, interparticle cohesive forces present difficulties for this model, and an alternative mechanism for the initiation of reptation and creep may result from the airfall mechanism. The requirements on gas density and other parameters of this alternative make it a more attractive explanation for the observations. The uncertainties and implications are discussed.

Modeling asteroid collisions and impact processes

As a complement to experimental and theoretical approaches, numerical modeling has become an important component to study asteroid collisions and impact processes. In the last decade, there have been significant advances in both computational resources and numerical methods. We discuss the present state-of-the-art numerical methods and material models used in "shock physics codes" to simulate impacts and collisions and give some examples of those codes. Finally, recent modeling studies are presented, focussing on the effects of various material properties and target structures on the outcome of a collision.

Collisional Formation and Modeling of Asteroid Families

In the last decade, thanks to the development of sophisticated numerical codes, major breakthroughs have been achieved in our understanding of the formation of asteroid families by catastrophic disruption of large parent bodies. In this review, we describe numerical simulations of asteroid collisions that reproduced the main properties of families, accounting for both the fragmentation of an asteroid at the time of impact and the subsequent gravitational interactions of the generated fragments. The simulations demonstrate that the catastrophic disruption of bodies larger than a few hundred meters in diameter leads to the formation of large aggregates due to gravitational reaccumulation of smaller fragments, which helps explain the presence of large members within asteroid families. Thus, for the first time, numerical simulations successfully reproduced the sizes and ejection velocities of members of representative families. Moreover, the simulations provide constraints on the family dynamical histories and on the possible internal structure of family members and their parent bodies.

Benchmarking numerical models of brittle thrust wedges

We report quantitative results from three brittle thrust wedge experiments, comparing numerical results directly with each other and with corresponding analogue results. We first test whether the participating codes reproduce predictions from analytical critical taper theory. Eleven codes pass the stable wedge test, showing negligible internal deformation and maintaining the initial surface slope upon horizontal translation over a frictional interface. Eight codes participated in the unstable wedge test that examines the evolution of a wedge by thrust formation from a subcritical state to the critical taper geometry. The critical taper is recovered, but the models show two deformation modes characterised by either mainly forward dipping thrusts or a series of thrust pop-ups. We speculate that the two modes are caused by differences in effective basal boundary friction related to different algorithms for modelling boundary friction. The third experiment examines stacking of forward thrusts that are translated upward along a backward thrust. The results of the seven codes that run this experiment show variability in deformation style, number of thrusts, thrust dip angles and surface slope. Overall, our experiments show that numerical models run with different numerical techniques can successfully simulate laboratory brittle thrust wedge models at the cm-scale. In more detail, however, we find that it is challenging to reproduce sandbox-type setups numerically, because of frictional boundary conditions and velocity discontinuities. We recommend that future numerical-analogue comparisons use simple boundary conditions and that the numerical Earth Science community defines a plasticity test to resolve the variability in model shear zones.

Benchmarking analogue models of brittle thrust wedges

We performed a quantitative comparison of brittle thrust wedge experiments to evaluate the variability among analogue models and to appraise the reproducibility and limits of model interpretation. Fifteen analogue modeling laboratories participated in this benchmark initiative. Each laboratory received a shipment of the same type of quartz and corundum sand and all laboratories adhered to a stringent model building protocol and used the same type of foil to cover base and sidewalls of the sandbox. Sieve structure, sifting height, filling rate, and details on off-scraping of excess sand followed prescribed procedures. Our analogue benchmark shows that even for simple plane-strain experiments with prescribed stringent model construction techniques, quantitative model results show variability, most notably for surface slope, thrust spacing and number of forward and backthrusts. One of the sources of the variability in model results is related to slight variations in how sand is deposited in the sandbox. Small changes in sifting height, sifting rate, and scraping will result in slightly heterogeneous material bulk densities, which will affect the mechanical properties of the sand, and will result in lateral and vertical differences in peak and boundary friction angles, as well as cohesion values once the model is constructed. Initial variations in basal friction are inferred to play the most important role in causing model variability. Our comparison shows that the human factor plays a decisive role, and even when one modeler repeats the same experiment, quantitative model results still show variability. Our observations highlight the limits of up-scaling quantitative analogue model results to nature or for making comparisons with numerical models. The frictional behavior of sand is highly sensitive to small variations in material state or experimental set-up, and hence, it will remain difficult to scale quantitative results such as number of thrusts, thrust spacing, and pop-up width from model to nature.