Modelling reactive transport processes in porous media

Reactive transport modelling has wide applications in geosciences. In the field of hydrogeology, it has been utilised to simulate the biogeochemical processes that disperse and degrade contaminants in the aquifer. For geotechnical applications, such as geological CO2 sequestration, the reaction of CO2 with the ambient saline aquifer determines the final success of storage. In a radioactive waste repository, scientists rely on reactive transport models to predict the mobilisation of hazardous radionuclides within space and time. In this work, the multi-component mass transport code OpenGeoSys, was coupled with two geochemical solvers, the Gibbs Energy Minimization Selektor (GEM) and the Biogeochemical Reaction Network Simulator (BRNS). Both coupled codes were verified against analytical solutions and simulation results from other numerical models. Moreover, the coupling interface was developed for parallel simulation. Test runs showed that the speed-up of reaction part had a very good linearity with number of nodes in the mesh. However, for three dimensional problems with complex geochemical reactions, the model performance was dominated by solving transport equations of mobile chemical components. OpenGeoSys-BRNS was applied to a two dimensional groundwater remediation problem. Its calculated concentration profiles fitted very well with analytical solutions and numerical results from TBC. The model revealed that natural attenuation of groundwater contaminants is mainly controlled by the mixing of carbon source and electron donor. OpenGeoSys-GEM was employed to investigate the retardation mechanism of radionuclides in the near field of a nuclear waste repository. Radium profiles in an idealised bentonite column was modelled with varying clay/water ratios. When clay content is limited, Ba-Sr-Ra sulfate solid solutions have a very strong retardation effect on the aqueous radium. Nevertheless, when clay mineral is abundant, cation exchange sites also attract Sr and Ba, thus dominates the transport of Ra

Air pollution modelling using a graphics processing unit with CUDA

The Graphics Processing Unit (GPU) is a powerful tool for parallel computing. In the past years the performance and capabilities of GPUs have increased, and the Compute Unified Device Architecture (CUDA) - a parallel computing architecture - has been developed by NVIDIA to utilize this performance in general purpose computations. Here we show for the first time a possible application of GPU for environmental studies serving as a basement for decision making strategies. A stochastic Lagrangian particle model has been developed on CUDA to estimate the transport and the transformation of the radionuclides from a single point source during an accidental release. Our results show that parallel implementation achieves typical acceleration values in the order of 80-120 times compared to CPU using a single-threaded implementation on a 2.33 GHz desktop computer. Only very small differences have been found between the results obtained from GPU and CPU simulations, which are comparable with the effect of stochastic transport phenomena in atmosphere. The relatively high speedup with no additional costs to maintain this parallel architecture could result in a wide usage of GPU for diversified environmental applications in the near future.Comment: 5 figure

Cross-sections for nuclide production in 56Fe target irradiated by 300, 500,750, 1000, 1500, and 2600 MeV protons compared with data on hydrogen target irradiation by 300, 500, 750, 1000, and 1500 MeV/nucleon 56Fe ions

Cross-sections for radioactive nuclide production in 56Fe(p,x) reactions at 300, 500, 750, 1000, 1500, and 2600 MeV were measured using the ITEP U-10 proton accelerator. In total, 221 independent and cumulative yields of products of half-lives from 6.6 min to 312 days have been obtained via the direct-spectrometry method. The measured data have been compared with the experimental data obtained elsewhere by the direct and inverse kinematics methods and with calculations by 15 codes, namely: MCNPX (INCL, CEM2k, BERTINI, ISABEL), LAHET (BERTINI, ISABEL), CEM03 (.01, .G1, .S1), LAQGSM03 (.01, .G1, >.S1), CASCADE-2004, LAHETO, and BRIEFF. Most of our data are in a good agreement with the inverse kinematics results and disprove the results of some earlier activation measurements that were quite different from the inverse kinematics measurements. The most significant calculation-to-experiment differences are observed in the yields of the A<30 light nuclei, indicating that further improvements in nuclear reaction models are needed, and pointing out as well to a necessity of more complete measurements of such reactions.Comment: 53 pages, 9 figures, 6 tables, only pdf file, submitted to Phys. Rev.

Tracer Applications of Noble Gas Radionuclides in the Geosciences

The noble gas radionuclides, including 81Kr (half-life = 229,000 yr), 85Kr (11 yr), and 39Ar (269 yr), possess nearly ideal chemical and physical properties for studies of earth and environmental processes. Recent advances in Atom Trap Trace Analysis (ATTA), a laser-based atom counting method, have enabled routine measurements of the radiokrypton isotopes, as well as the demonstration of the ability to measure 39Ar in environmental samples. Here we provide an overview of the ATTA technique, and a survey of recent progress made in several laboratories worldwide. We review the application of noble gas radionuclides in the geosciences and discuss how ATTA can help advance these fields, specifically determination of groundwater residence times using 81Kr, 85Kr, and 39Ar; dating old glacial ice using 81Kr; and an 39Ar survey of the main water masses of the oceans, to study circulation pathways and estimate mean residence times. Other scientific questions involving deeper circulation of fluids in the Earth's crust and mantle also are within the scope of future applications. We conclude that the geoscience community would greatly benefit from an ATTA facility dedicated to this field, with instrumentation for routine measurements, as well as for research on further development of ATTA methods

Proceedings of a Workshop on Cosmogenic Nuclide Production Rates

Abstracts of reports from the proceedings are presented. The presentations were divided into discussion topics. The following general topic areas were used: (1) measured cosmogenic noble gas and radionuclide production rates in meteorite and planetary surface samples; (2) cross-section measurements and simulation experiments; and (3) interpretation of sample studies and simulation experiments

How to integrate geochemistry at affordable costs into reactive transport for large-scale systems: Abstract Book

This international workshop entitled “How to integrate geochemistry at affordable costs into reac-tive transport for large-scale systems” was organized by the Institute of Resource Ecology of the Helmholtz-Zentrum Dresden Rossendorf in Feb-ruary 2020. A mechanistic understanding and building on that an appropriate modelling of geochemical processes is essential for reliably predicting contaminant transport in groundwater systems, but also in many other cases where migration of hazardous substances is expected and consequently has to be assessed and limited. In case of already present contaminations, such modelling may help to quantify the threads and to support the development and application of suitable remediation measures. Typical application areas are nuclear waste disposal, environmental remediation, mining and milling, carbon capture & storage, or geothermal energy production. Experts from these fields were brought together to discuss large-scale reactive transport modelling (RTM) because the scales covered by such pre-dictions may reach up to one million year and dozens of kilometers. Full-fledged incorporation of geochemical processes, e.g. sorption, precipitation, or redox reactions (to name just a few important basic processes) will thus create inacceptable long computing times. As an effective way to integrate geochemistry at affordable costs into RTM different geochemical concepts (e.g. multidimensional look-up tables, surrogate functions, machine learning, utilization of uncertainty and sensitivity analysis etc.) exist and were extensively discussed throughout the workshop. During the 3-day program of the workshop keynote and regular lectures from experts in the field, a poster session, and a radio lab tour had been offered. In total, 40 scientists from 28 re-search institutes and 8 countries participated

The geochemical behavior of natural radionuclides in coastal waters: A modeling study for the Huelva estuary

A numerical model to study the behavior and distribution of natural radionuclides in sediments of an estuary (Odiel and Tinto rivers, SW Spain) affected by acid mine drainage and industrial activities has been developed. The model solves water circulation due to tides and river stream flows. The dispersion model includes uptake/ release reactions of radionuclides between the dissolved phase and bed sediments in a dynamic way, using kinetic transfer coefficients. Seasonal pH and chlorinity distributions are simulated, and a formulation has been developed to consider these seasonal variations on kinetic coefficients. Calculated concentrations of 226Ra and 238U in sediments have been compared with measurements from four seasonal sampling campaigns. Numerical experiments have been carried out to study the relative significance of the different radionuclides sources into the estuary as well as the effect of the two components of water circulation (tides are river flows) on radionuclide dispersion patterns.Ministerio de Ciencia e Innovación CTM2009-14321-C02-01Junta de Andalucía RNM-630