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DOE OSTI2012

An effective thermal-hydraulics methodology for prismatic core HTGR and VHTR

Optimizing the performance and design of a prismatic core HTGR or VHTR requires a full core thermal-hydraulics analysis. Owing to the complexity and massive core structure, such analysis requires extensive and massively parallelized computation capabilities and a relatively long time (weeks to months) to complete. These demanding requirements are not due to the 3-D simulation of heat conduction in the annular core of the reactor, but rather the 3-D computational fluid dynamics (CFD) simulation of the helium gas flow in the 10-m long cooling channels in the 102 hexagonal fuel elements and the axial graphite reflector blocks in the core. This paper applies and examines the effectiveness of using a 1-D simulation of the helium flow in the core coolant channels, coupled to a 3-D simulation of the heat conduction in the graphite and fuel compacts, to perform thermal-hydraulics analysis of a hexagonal fuel element and of a 1/6 full core. This methodology employs typical cosine and constant axial power profiles and an applicable convective heat transfer correlation for the helium flow in the coolant channels. The correlation has recently been validated for a 10 m tall, single channel fuel module and shown to significantly reduce the computation time and memory requirements without compromising the accuracy of the calculations. The fidelity and accuracy of the present results for a hexagonal fuel element are verified by comparing them to those of a full 3-D numerical analysis. In addition to the temperature fields, results compare the computation time and number of numerical grid elements for implementing the two numerical simulation methods. The results of the thermal-hydraulics analysis of a 1/6 full core with the simplified methodology are also presented. All performed analysis accounts for the temperature dependent properties of helium, graphite in the reactor core and reflector blocks and the TRISO particle fuel compacts. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

EM counterparts of structured jets from 3D GRMHD simulations

ABSTRACT GW170817/GRB170817A has offered unprecedented insight into binary neutron star post-merger systems. Its Prompt and afterglow emission imply the presence of a tightly collimated relativistic jet with a smooth transverse structure. However, it remains unclear whether and how the central engine can produce such structured jets. Here, we utilize 3D general relativistic magnetohydrodynamic simulations starting with a black hole surrounded by a magnetized torus with properties typically expected of a post-merger system. We follow the jet, as it is self-consistently launched, from the scale of the compact object out to more than three orders of magnitude in distance. We find that this naturally results in a structured jet, which is collimated by the disc wind into a half-opening angle of roughly 10°; its emission can explain features of both the prompt and afterglow emission of GRB170817A for a 30° observing angle. Our work is the first to compute the afterglow, in the context of a binary merger, from a relativistic magnetized jet self-consistently generated by an accreting black hole, with the jet’s transverse structure determined by the accretion physics and not prescribed at any point.

Kathirgamaraju, Adithan (ORCID:000000028560692X)↗

DOE OSTI2014

Experimental Comparison of PV-Smoothing Controllers using Distributed Generators

The power output variability of photovoltaic systems can affect local electrical grids in locations with high renewable energy penetrations or weak distribution or transmission systems. In those rare cases, quick controllable generators (e.g., energy storage systems) or loads can counteract the destabilizing effects by compensating for the power fluctuations. Previously, control algorithms for coordinated and uncoordinated operation of a small natural gas engine-generator (genset) and a battery for smoothing PV plant output were optimized using MATLAB/Simulink simulations. The simulations demonstrated that a traditional generation resource such as a natural gas genset in combination with a battery would smooth the photovoltaic output while using a smaller battery state of charge (SOC) range and extending the life of the battery. This paper reports on the experimental implementation of the coordinated and uncoordinated controllers to verify the simulations and determine the differences in the controllers. The experiments were performed with the PNM PV and energy storage Prosperity site and a gas engine-generator located at the Aperture Center at Mesa Del Sol in Albuquerque, New Mexico. Two field demonstrations were performed to compare the different PV smoothing control algorithms: (1) implementing the coordinated and uncoordinated controls while switching off a subsection of the PV array at precise times on successive clear days, and (2) comparing the results of the battery and genset outputs for the coordinated control on a high variability day with simulations of the coordinated and uncoordinated controls. It was found that for certain PV power profiles the SOC range of the battery may be larger with the coordinated control, but the total amp-hours through the battery-which approximates battery wear-will always be smaller with the coordinated control.

14 SOLAR ENERGY↗

DOE OSTI2022

GLUE Code: A framework handling communication and interfaces between scales

Many scientific applications are inherently multiscale in nature. Such complex physical phenomena often require simultaneous execution and coordination of simulations spanning multiple time and length scales. This is possible by combining expensive small-scale simulations (such as molecular dynamics simulations) with larger scale simulations (such continuum limit/hydro solvers) to allow for considerably larger systems using task and data parallelism. However, the granularity of the tasks can be very large and often leads to load imbalance. Traditionally, we use approximations to streamline the computation of the more costly interactions and this introduces trade-offs between simulation cost and accuracy. In recent years, the available computational power and the advances in machine learning have made computing these scale-bridging interactions and multiscale simulations more feasible. One driving application has been plasma modeling in inertial confinement fusion (ICF), which is fundamentally multiscale in nature. This requires deep understanding of how to extrapolate microscopic information into macroscopically relevant scales. For example, in ICF one needs an accurate understanding of the connection between experimental observables and the underlying microphysics. The properties of the larger scales are often affected by the microscale behavior incorporated usually into the equations of state and ionic and electronic transport coefficients (Liboff, 1959; Rinderknecht et al., 2014; Rosenberg et al., 2015; Ross et al., 2017). Instead of incorporating this information using reliable molecular dynamics (MD) simulations, one often needs to use theoretical models, due to the inability of MD to reach engineering scales (Glosli et al., 2007; Marinak et al., 1998). One approach to resolve this issue is by coupling two MD simulations of different scales via force interpolation, e.g., the AdResS method (Krekeler et al., 2018; Nagarajan et al., 2013). Another approach, which we will pursue in the scope of this work, is by enabling scale bridging between MD simulations and meso/macro-scale models through the development and support of application programming interfaces that these different applications can interact through.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

The International Experimental Thermal-Hydraulic Systems Database TIETHYS: a new NEA Validation Tool

Recent advances in multi-physics modeling and simulation tools and their necessary validation, has reinvigorated interest in fundamental thermal-hydraulics validation data for appropriate test scenarios and associated physical phenomena. The OECD-NEA has a well-established collection of such references known as the CCVM. However common problems encountered with accessibility of this data have prompted work on a new search and access database tool to allow more efficient and comprehensive use of these data. This will complement the existing tools for neutronics validation, as well as other NEA references resources. As well as acting as a means to better access and preserve this valuable information, it also creates an extendable platform for inclusion of new experimental systems, including eventually those for non-water coolants and high fidelity data focused towards novel CFD simulations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

KIVA-hpFE. Predictive turbulent reactive and multiphase flow in engines - An Overview

Research and development of KIVA-hpFE for turbulent reactive and multiphase flow particularly as related to engine modeling program has relevance to National energy security and climate change. Climate change is a source problem, and energy national security is consumption of petroleum products problem. Accurately predicting engine processes leads to, lower greenhouse gas (GHG) emission, where engines in the transportation sector currently account for 26% of the U.S. GHG emissions. Less dependence on petroleum products leads to greater energy security. By Environmental Protection Agency standards, some vehicles are now reaching 42 to the 50 mpg mark. These are conventional gasoline engines. Continued investment and research into new technical innovations, the potential exists to save more than 4 million barrels of oil per day or approximately $200 to $400 million per day. This would be a significant decrease in emission and use of petroleum and a very large economic stimulus too! It is estimated with further advancements in combustion, the current emissions can be reduced up to 40%. Enabling better understanding of fuel injection and fuel-air mixing, thermodynamic combustion losses, and combustion/emission formation processes enhances our ability to help solve both problems. To provide adequate capability for accurately simulating these processes, minimize time and labor for development of engine technology, are the goals of our KIVA development program.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2017

KIVA-hpFE: Predictive turublent reactive and multiphase flow in engines : Science Supporting Mission of the Laboratory

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2012

XRD Analysis of Cement Paste Samples Exposed to the Simulated Environment of a Deep Repository - 12239

Portland cement materials are widely used as engineered barriers in repositories for radioactive waste. The capacity of such barriers to avoid the disposed of radionuclides to entering the biosphere in the long-term depends on the service life of those materials. Thus, the performance assessment of structural materials under a series of environmental conditions prevailing at the environs of repositories is a matter of interest. The durability of cement paste foreseen as backfill in a deep borehole for disposal of disused sealed radioactive sources is investigated in the development of the repository concept. Results are intended to be part of the body of evidence in the safety case of the proposed disposal technology. This paper presents the results of X-Ray Diffraction (XRD) Analysis of cement paste exposed to varying temperatures and simulated groundwater after samples received the radiation dose that the cement paste will accumulate until complete decay of the radioactive sources. The XRD analysis of cement paste samples realized in this work allowed observing some differences in the results of cement paste specimens that were submitted to different treatments. The cluster analysis of results was able to group tested samples according to the applied treatments. Mineralogical differences, however, are tenuous and, apart from ettringite, are hardly observed. The absence of ettringite in all the seven specimens that were kept in dry storage at high temperature had hardly occurred by natural variations in the composition of hydrated cement paste because ettringite is observed in all tested except the seven specimens. Therefore this absence is certainly the result of the treatments and could be explained by the decomposition of ettringite. Although the temperature of decomposition is about 110-120 deg. C, it may be initially decomposed to meta-ettringite, an amorphous compound, above 50 deg. C in the absence of water. Influence of irradiation on the mineralogical composition was not observed when the treatment was analyzed individually or when analyzed under the possible synergic effect with other treatments. However, the radiation dose to which specimens were exposed is only a fraction of the accumulated dose in cement paste until complete decay of some sources. Therefore, in the short term, the conditions deemed to prevail in the repository environment may not influence the properties of cement paste at detectable levels. Under the conditions presented in this work, it is not possible to predict the long term evolution of these properties. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Simulation of natural circulation cartridge loop experiments and application to molten salt reactors

This work uses the TRAC/RELAP Advanced Computational Engine (TRACE) thermal hydraulics (TH) code to model natural circulation cartridge loop experiments previously conducted at Oak Ridge National Laboratory (ORNL) using water and compares the simulated and experimental results. TRACE is also used to characterize natural circulation in the cartridge loop vehicle using FLiNaK as the working fluid. The experimental vehicle is a buoyancy-aided, annular cartridge loop, referred to as a thermosyphon, and is designed to aid in qualifying liquid–fueled and/or liquid–cooled irradiation experiments for the Versatile Test Reactor (VTR), which is currently being designed in the United States. Out-of-pile water experiments have been conducted using the cartridge and the Thermosyphon Test Loop facility at ORNL, and future experiments are anticipated that would use other molten salt surrogates as the working fluid, followed by eventual insertion of a similar cartridge into VTR. Additionally, this work aims to determine how well TRACE can replicate the natural convection conditions that were observed experimentally; this serves as an initial step for validating the modeling tool for design and safety calculations to support future irradiation experiments in VTR. Initial predictions of potential experiments were made using FLiNaK as the natural circulation fluid to demonstrate the relevance of the cartridge design to molten salt reactors (MSRs). Results from this study indicate that TRACE can accurately capture natural convection phenomena in the thermosyphon and that several design changes to the current cartridge vehicle are necessary to achieve hydraulic conditions similar to those expected in MSRs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Hydrologic response of artificially drained agricultural watersheds: insights from high-resolution integrated surface/subsurface simulations

Artificial drainage systems comprising subsurface networks of perforated pipes (tile drains) and engineered surface ditches are widely used to remove excess water from poorly drained agricultural regions. Artificial drainage lowers the water table by design but also has inadvertent effects on the watershed-scale hydrologic response with important implications for flood risk and nutrient exports. We investigated the effects of tile drains on watershed-scale hydrologic response in the Portage River, OH, Watershed using a high-resolution physically based integrated surface/subsurface hydrology model with recently developed capabilities to represent artificial drainage. Tile drains were found to enhance streamflow during times of low flow, generally consistent with previous studies. Streamflow flashiness was found to have a non-monotonic dependence on tile spacing with a minimum at intermediate spacings (∼50 m). Flashiness and the event hydrographs for small tile spacing were similar to the situation with no tiles, but flow paths from farm to stream were very different for those two end member cases, emphasizing the limitations of the stream hydrograph in characterizing hydrologic response. For typical tile spacings, peak flow can either be enhanced or attenuated by the presence of tiles, depending on the size of the event and the antecedent meteorological conditions. Tiles enhance peak flow when the event is below a threshold of ∼25 mm or when events arrive in dry conditions. Peak flow is reduced by tiles when events are large and arrive in conditions that are not overly dry. The dependence on event size and antecedent conditions is explained by differences in available storage and flow paths to the streams. These results provide additional insights into how tile drainage modulates event-scale hydrologic response, an important control on flood generation mechanisms and nutrient exports.

agricultural watershed↗

DOE OSTI2022

Evaluation of Optimal Net Load Management in Microgrids Using Hardware-in-the-Loop Simulation

This paper presents the performance evaluation of a net load management (NLM) engine that balances load and generation in an isolated community to power a critical facility after a grid interruption event (e.g., the loss of a large generation unit). This NLM engine is particularly important for microgrid systems because it provides a high-speed, cost-optimal control solution to coordinate grid-forming inverters and to dispatch grid-following inverters and deferrable loads in microgrid systems to enhance grid resilience and reliability. The NLM algorithm cost-optimally dispatches the grid-following inverters and deferrable loads based on the demanded power and load priorities, and the grid-forming inverters use droop control to form system voltages and share active and reactive power. A controller-hardware-in-the-loop platform is developed to evaluate the control performance of the NLM algorithm with two sequential contingency events of lost generation units. The experimental results indicate that the NLM engine can maintain system stability, achieve the targeted system voltage and frequency, and balance load and generation to serve the critical facility with improved system resilience and reliability.

grid-following inverter↗

DOE OSTI2022

Evaluation of Optimal Net Load Management in Microgrids Using Hardware-in-the-Loop Simulation

This presentation discusses the performance evaluation of a net load management (NLM) engine that balances load and generation in an isolated community to power a critical facility after a grid interruption event (e.g., the loss of a large generation unit). This NLM engine is particularly important for microgrid systems because it provides a high-speed, cost-optimal control solution to coordinate grid-forming inverters and to dispatch grid-following inverters and deferrable loads in microgrid systems to enhance grid resilience and reliability. The NLM algorithm cost-optimally dispatches the grid-following inverters and deferrable loads based on the demanded power and load priorities, and the grid-forming inverters use droop control to form system voltages and share active and reactive power. A controller-hardware-in-the-loop platform is developed to evaluate the control performance of the NLM algorithm with two sequential contingency events of lost generation units. The experimental results indicate that the NLM engine can maintain system stability, achieve the targeted system voltage and frequency, and balance load and generation to serve the critical facility with improved system resilience and reliability.

droop control↗

DOE OSTI2021

Performance Testing and Assessment of Protection Scheme Using Real-Time Hardware-in-the-Loop and IEC 61850 Standard

The main challenge of the microgrid is to design a suitable protection scheme due to the complexity of the architecture of the microgrid. The importance of the proposed protection technique is threefold. First, it presents a co-simulation platform to integrate between a simulated model on power system computer aided design (PSCAD)/real time digital simulator computer aided design (RSCAD) software’s and physical devices schweitzer engineering laboratories (SEL) 421-7 relays to protect the microgrid that includes different resources connected based on inverter interface. Second, it presents a comprehensive hardware/software setup to test the protective relays in a closed loop system and shows how to configure the protective relay’s International Electrotechnical Commission 61850 communications. Third, IEEE 1588 standard is used to provide sub nanoseconds latency between the simulated model that emulated on real time digital simulator (RTDS) and the external devices. Also, the measurement signals are synchronized between RTDS and the external devices using giga-transceiver synchronization card (GTSYNC) interface card and SEL-2488 satellite-synchronized network clock. The results showed that the co-simulation infrastructure introduces a highly dependable design, analysis, and testing environment for cyber and physical data flow in the system. Besides that, the voltages at ac/dc sides and frequency at fault condition were maintained due to the energy storage device contributions at different modes of operation.

42 ENGINEERING↗

DOE OSTI2017

Uncertainty propagation of p-boxes using sparse polynomial chaos expansions

In modern engineering, physical processes are modelled and analysed using advanced computer simulations, such as finite element models. Furthermore, concepts of reliability analysis and robust design are becoming popular, hence, making efficient quantification and propagation of uncertainties an important aspect. In this context, a typical workflow includes the characterization of the uncertainty in the input variables. In this paper, input variables are modelled by probability-boxes (p-boxes), accounting for both aleatory and epistemic uncertainty. The propagation of p-boxes leads to p-boxes of the output of the computational model. A two-level meta-modelling approach is proposed using non-intrusive sparse polynomial chaos expansions to surrogate the exact computational model and, hence, to facilitate the uncertainty quantification analysis. The capabilities of the proposed approach are illustrated through applications using a benchmark analytical function and two realistic engineering problem settings. They show that the proposed two-level approach allows for an accurate estimation of the statistics of the response quantity of interest using a small number of evaluations of the exact computational model. This is crucial in cases where the computational costs are dominated by the runs of high-fidelity computational models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Diagnosing undersampling in Monte Carlo eigenvalue and flux tally estimates - 14515

This study explored the impact of undersampling on the accuracy of tally estimates in Monte Carlo (MC) calculations. Steady-state MC simulations were performed for models of several critical systems with varying degrees of spatial and isotopic complexity, and the impact of undersampling on eigenvalue and fuel pin flux/fission estimates was examined. This study observed biases in MC eigenvalue estimates as large as several percent and biases in fuel pin flux/fission tally estimates that exceeded tens, and in some cases hundreds, of percent. This study also investigated five statistical metrics for predicting the occurrence of undersampling biases in MC simulations. Three of the metrics (the Heidelberger-Welch RHW, the Geweke Z-Score, and the Gelman-Rubin diagnostics) are commonly used for diagnosing the convergence of Markov chains, and two of the methods (the Contributing Particles per Generation and Tally Entropy) are new convergence metrics developed in the course of this study. These metrics were implemented in the KENO MC code within the SCALE code system and were evaluated for their reliability at predicting the onset and magnitude of undersampling biases in MC eigenvalue and flux tally estimates in two of the critical models. Of the five methods investigated, the Heidelberger-Welch RHW, the Gelman-Rubin diagnostics, and Tally Entropy produced test metrics that correlated strongly to the size of the observed undersampling biases, indicating their potential to effectively predict the size and prevalence of undersampling biases in MC simulations. (authors)

42 ENGINEERING↗

DOE OSTI2020

Cesium Removal Performance Comparisons of Crystalline Silicotitanate Media Batches with Savannah River Site Waste Simulant

The Tank Closure Cesium Removal (TCCR) system uses ion exchange columns filled with Crystalline Silicotitanate (CST) media to process radioactive waste solutions for the removal of Cs137. TCCR currently focuses on dissolving Savannah River Site (SRS) Tank 10H waste (primarily sodium salt cake solids) within the tank followed by at-tank ion exchange column treatment. Plans are underway to prepare and install a second TCCR unit at SRS. Capacity and particle size differences exist between archived (IE-911) and more recently-prepared CST media batches (9120- B and 9140-B). Side-by-side comparison testing was performed to evaluate the cesium removal performance of each batch to aid in selecting the preferred CST batch and media characteristics to load into the second TCCR unit. Batch contact equilibrium and flow-through column tests have been conducted with three CST batches using an SRS Average Simulant. Simulant batch contact equilibrium cesium loading results for the three CST batches (including two lots of one batch) are provided in Table ES-1. The 35 °C data indicates that the archived IE-911 batch has a higher cesium capacity than recently-prepared CST media and that the minor TCCR CST 9120-B media lot (2099000035) has similar cesium removal performance to the major TCCR lot (2099000034). Tests conducted at 25 ºC for the archived IE-911 CST batch indicated lower cesium removal performance with this simulant batch than was observed recently with a different SRS Average Simulant batch. A dilution factor (DF) is typically utilized when modeling engineered CST media cesium loading performance to account for mass contributions from the binder material. In cases where CST performance is lower than expected, this factor includes corrections for the binder and for low performance. The ZAM (Zheng, Anthony, and Miller) Isotherm Model DF values are provided in Table ES-1 for each simulant batch contact result. DF values near 0.5 were determined for the 9120-B and 9140-B CST batch contact tests while DF values near 0.6 (20% higher) were determined for the tests with IE-911. These dilution factors are lower than recently observed with a different SRS Average Simulant batch (9140-B DF = 0.68; IE-911 DF = 1.0). Based on these results, it appears that some component in the simulant solution used for equilibrium testing may have resulted in reduced cesium loading on the CST media.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Effects of Gasoline Composition and Operating Parameters on the Response of End-Gas Autoignition to Nitric Oxide in a Lean-Burn DI-SI Engine

Lean operation of spark-ignition engines can lead to engine thermal efficiency gains and lower NOx emissions due to reduced combustion temperatures. Yet, lean operation could still face challenges in end-gas autoignition and knock generation due to higher intake pressures and trapped NO in the residual gas. Here, this study evaluates the impact of NO on end-gas autoignition for two gasoline fuels with similar octane rating but different composition: high cycloalkane fuel (HCA) and high olefin fuel (HO). Experiments were performed at stoichiometric and lean (λ = 2) conditions and at two engine speeds of 1400 rpm and 2000 rpm. Accompanying chemical kinetics simulations in CHEMKIN revealed that the mechanisms controlling the effect of NO on autoignition are similar λ = 2 and λ = 1, with NO + HO 2 = NO 2 + OH being the main pathway for enhancing reactivity by promoting low-temperature heat release (LTHR). The compositionally different fuels reacted differently to NO seeding and engine speed, and differences were augmented at λ = 2 compared to λ = 1 as the end-gas autoignition shifted to the low temperature regime. HO, which has inherent low temperature chemistry, was strongly impacted by engine speed at low NO seeding levels, with no noticeable peak of LTHR detected at 2000 rpm. On the other hand, LTHR of HCA was marginally affected by shortened residence time at higher engine speed as NO + HO 2 reaction was not greatly affected by shorter time scales, since HO 2 production was sustained even at 2000 rpm to support OH generation from NO + HO 2 . Contrary to HO, HCA exhibited greater sensitivity to NO seeding, as the increased OH production at higher NO concentrations offset the OH-quenching effect of cyclopentane, which accounts for 28.6% of HCA’s composition. Consequently, a sensitivity analysis revealed that fuels with weak inherent low-temperature chemistry, like HCA, are likely to be more sensitive to variations in NO concentration and charge temperature, whereas fuels with strong low temperature chemistry are more sensitive to variations in end-gas λ and intake pressure.

Energy↗

DOE OSTI2015

Reactive transport benchmarks for subsurface environmental simulation

Over the last 20 years, we have seen firsthand the evolution of multicomponent reactive transport modeling and the expanding range and increasing complexity of subsurface applications it is being used to address. There is a growing reliance on reactive transport modeling (RTM) to address some of the most compelling issues facing our planet: climate change, nuclear waste management, contaminant remediation, and pollution prevention. While these issues are motivating the development of new and improved capabilities for subsurface environmental modeling using RTM (e.g., biogeochemistry from cell-scale physiology to continental-scale terrestrial ecosystems, nonisothermal multiphase conditions, coupled geomechanics), there remain longstanding challenges in characterizing the natural variability of hydrological, biological, and geochemical properties in subsurface environments and limited success in transferring models between sites and across scales. An equally important trend over the last 20 years is the evolution of modeling from a service sought out after data has been collected to a multifaceted research approach that provides (1) an organizing principle for characterization and monitoring activities; (2) a systematic framework for identifying knowledge gaps, developing and integrating new knowledge; and (3) a mechanistic understanding that represents the collective wisdom of the participating scientists and engineers. There are now large multidisciplinary projects where the research approach is model-driven, and the principal product is a holistic predictive simulation capability that can be used as a test bed for alternative conceptualizations of processes, properties, and conditions. Much of the future growth and expanded role for RTM will depend on its continued ability to exploit technological advancements in the earth and environmental sciences. Advances in measurement technology, particularly in molecular biology (genomics), isotope fractionation, and high-resolution X-ray spectroscopy, have created new lines of research that can be used to inform the conceptualization of reactions and rate laws and validate mechanistic models. For example, spectroscopy has identified the oxidation states of key components and elemental distributions at increasingly smaller scales and lower concentrations; molecular biology has progressed from identifying the presence of microbes to characterization of which microbial communities are active and what they are doing (i.e., microbial function), which has led in turn to the identification of active processes under conditions beyond what analytical chemistry can discern; isotope ratios in pore water and solid phases that can be used to distinguish between biotic from abiotic processes, sorption from precipitation, and origin and age of groundwater. The other noteworthy development that is expanding the role of RTM in subsurface environmental modeling is he advance in computational technology that is enabling the simulation of more coupled processes with increasing mechanistic detail. In some cases, this involves the inclusion of more reactive species and/or microbial populations in the simulations; in other cases, the impact is through the ability to achieve high resolution of property distributions over longer simulated times. To achieve these ambitious objectives for subsurface reactive transport simulation, the subsurface science and engineering community is being driven to provide accurate assessments of engineering performance and risk for important issues with far-reaching consequences. As a result, the complexity and detail of subsurface processes, properties, and conditions that can be simulated have significantly expanded. This expansion was enabled, in part, by advances in measurement technology, computing technology, and numerical techniques.

benchmarking↗