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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Analysis of HolosGen Sub-Scale Simulator with Plant Dynamics Code

The Subcritical Power Module Sub-scale Simulator (SPM-SS) has been designed and constructed by HolosGen LLC under the ARPA-E MEITNER program to simulate the thermal-hydraulic and heat transfer behavior of the full-scale Holos-Quad Subcritical Power Modules (SPMs). Four coupled SPMs, each rated at 5.5MW, form the Holos-Quad gas-cooled microreactor design. The SPM-SS represents a substantially scaled-down system with a power rating less than 40 kW, equipped with an electrically heated fuel cartridge heat exchanger, an electrically heated compressor heat exchanger, and a valve actuated turbine heat exchanger, in addition to a recuperator and a cooler heat exchanger. The fuel cartridge represents a portion of the full-scale SPM core, the compressor heat exchanger mimics the temperature changes resulting from the compressor’s turbomachinery inefficiencies, the turbine heat exchanger mimics the expansion process normally occurring through the turbine, while the recuperator and cooler heat exchangers complete the subscale simulator loop. The heaters equipping the fuel cartridge and the compressor heat exchangers are electronically controlled to simulate normal and off-normal SPM operating conditions. The full-scale Holos-Quad SPM design eliminates the traditional balance of plant and executes thermal-to-electric energy conversion by means of an intercooled Brayton cycle with decoupled compressor-turbine turbomachinery. The Holos-Quad full-scale design is equipped with a multi-stage axial Low- and High-Pressure compressor, and a multistage axial turbine. The SPM-SS is designed for testing and validation of selected components which are instead coupled by a traditional balance of plant. The SPMSS is not equipped with turbo-machinery (compressor and turbine) as the development of these components were excluded from the scope of work under the ARPA-E MEITNER funding program. The SPM-SS balance of plant enables modifications, replacement and testing of individual components with different working fluids and is designed to include the turbo-machinery components that will be developed in future research . The SPM-SS can be operated with different gases, variable mass-flow-rates, pressures, and temperatures to obtain test data for selected components, whose performance can be scaled to validate the computer model of the full-scale SPM at various conditions (e.g., start-up, transients conditions). The SPM-SS can operate at the maximum Holos-Quad design pressure of 7 MPa, and a maximum temperature limited to 650 °C by the electrical heaters. Several SPM-SS tests have been conducted and analyzed with the Plant Dynamics Code (PDC) developed at the Argonne National Laboratory (ANL). These tests aimed at validating the PDC modeled predictions of the full-scale Holos-Quad design with data from selected SPM-SS components. In order to address SPM-SS specific characteristics, such as components heat losses and absence of turbomachinery components, some modifications to the PDC have been implemented to factor the design differences from the full-scale Holos-Quad SPM to the SPM-SS. As the PDC offers capabilities to analyze systems with different working fluids, air, nitrogen, and helium were utilized as the SPM-SS working fluids. Air was utilized to fine-tune the SPM-SS Systems Structures and Components (SSCs), nitrogen was utilized to pressure test the SPM-SS loop at the SPMs design maximum pressure of 7MPa. Helium was utilized as the working fluid circulating through the SPM-SS SSCs for specific tests to validate the PDC predictions of the fuel cartridge heat exchanger. SPM-SS tests data were also analyzed with both the steady-state and transient analysis capabilities offered by the PDC. This report describes the PDC analysis of the SPM-SS tests data, including the necessary code modifications and comparison of the code results with the experimental data. Based on the results, a discussion is presented on how the analysis supports design and transient calculations of the full-scale Holos-Quad microreactor. Also based on the results of this work, recommendations are made for future optimizations of the SPM-SS components and PDC model development needs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1989

Analytical and computational models of shells; Proceedings of the Symposium, ASME Winter Annual Meeting, San Francisco, CA, Dec. 10-15, 1989

Topics presented include asymptotic analysis and computation for shells, the edge effects in the Reissner-Mindlin plate theory, nonlinear problems of geometrically exact shell theories, and developments in variational methods for high performance plate and shell elements. Also presented are an assumed strain solid element model for geometrically nonlinear shell analysis, shell finite elements with six degrees of freedom per node, hierarchic plate and shell models based on p-extension, and a simple shell element formulation for large-scale elastoplastic analysis. Also discussed are the assessment of computational models for multilayered composite cylinders, shell models for impact analysis, analysis of shell structures subjected to contact-impacts, and the application of shell theory to cardiac mechanics.

Noor, Ahmed K.↗
DOE OSTI2026

Ceramic Membrane Solar Desal: Pilot System Design and Full-Scale System Techno-Economic Analysis (CRADA Final Report)

This work is conducted in support of the American Made Challenges Solar Prize. The current scope addresses the Design portion of the overall prize competition. This team, led by the University of Connecticut, will design a solar powered, pilot scale, ceramic-based membrane distillation system that can operate on high salinity waters and propose that design for construction in the Test phase of the Prize competition.

14 SOLAR ENERGY↗
DOE OSTI2016

Sensitivity Analysis of OECD ATLAS A5.1 Test using MARS-KS code

The ATLAS was designed to model a reduced-height primary system of a typical APR1400 which was developed by the Korean Nuclear Industry. The ATLAS has the 1/2-height, 1/144-area and 1/288-volume scales for the APR 1400 and it is scaled for full pressure and temperature conditions. A benchmark test, test A5.1, was performed to analyze and quantify the extent of scaling distortion in the ATLAS, as a part of a OECD-ATLAS project. The SB-CL-32 test which was conducted using the Large Scale Test Facility (LSTF) of the Rig-of-Safety Assessment-V (ROSA-V) Program was selected as the counterpart test to address the scaling issue. The detailed description of the LSTF test facility and the SB-CL-32 test can be found in the literature. The objective of the A5.1 test is to investigate the thermal hydraulic phenomena during cold leg small break LOCA with steam generator secondary side depressurization as the Accident Management action. In addition to that, the scaling effect analysis of ATLAS was performed in the several viewpoints. In this study, sensitivity analysis of A5.1 test was performed using MARS-KS code. Several experimental conditions of A5.1 test were varied to study effects on the reactor coolant system during the SBLOCA transient. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Preparatory meteorological modeling and theoretical analysis for a neighborhood-scale cool roof demonstration

Replacing dark conventional roofs with more reflective “cool” roofs has been proposed as a method to lower urban air temperatures. Many meteorological studies have simulated potential cool roof air temperature reductions. However, economic and logistical challenges make it difficult to perform the large-scale demonstrations needed to verify these model results. This work assesses whether a neighborhood-scale cool roof demonstration could yield an observable air temperature change. We use both an idealized theoretical framework and a meteorological model to estimate the air temperature reduction that could be induced by increasing roof albedo over ~ 1 km 2 area of a city. Both the idealized analysis and model indicate that an air temperature reduction could be detected, with the model indicating a reduction of 0.5 °C and the idealized analysis indicating a larger reduction of 1.3 °C. Follow-on modeling is recommended prior to design of a neighborhood-scale demonstration.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1987

Impact experiments in low-temperature ice

Cubic and cylindrical water ice targets at 257 and 81 K have been subjected to impact velocities between 0.1 and 0.64 km/sec and impact energies of 10 to the 9th-10 to the 10th ergs, yielding craters that are 2-3 times larger than those obtained through equal energy impacts in basaltic targets. On the basis of a similarity analysis, general scaling laws are derived for strength-controlled crater formation and applied in a consideration of crater formation on the icy Galilean and Saturnian satellites. Surface ages are predicted by the analysis to appear greater than those for a silicate crust experiencing the same impact history, on the basis of icy crust impact crater statistics.

Lange, Manfred A.↗
DOE OSTI2014

MULTIFRACTAL STRUCTURES DETECTED BY VOYAGER 1 AT THE HELIOSPHERIC BOUNDARIES

To better understand the dynamics of turbulent systems, we have proposed a phenomenological model based on a generalized Cantor set with two rescaling and one weight parameters. In this Letter, using recent Voyager 1 magnetic field data, we extend our two-scale multifractal analysis further in the heliosheath beyond the heliospheric termination shock, and even now near the heliopause, when entering the interstellar medium for the first time in human history. We have identified the scaling inertial region for magnetized heliospheric plasma between the termination shock and the heliopause. We also show that the degree of multifractality decreases with the heliocentric distance and is still modulated by the phases of the solar cycle in the entire heliosphere including the heliosheath. Moreover, we observe the change of scaling toward a nonintermittent (nonmultifractal) behavior in the nearby interstellar medium, just beyond the heliopause. We argue that this loss of multifractal behavior could be a signature of the expected crossing of the heliopause by Voyager 2 in the near future. The results obtained demonstrate that our phenomenological multifractal model exhibits some properties of intermittent turbulence in the solar system plasmas, and we hope that it could shed light on universal characteristics of turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

Dissipation of Turbulence in the Solar Wind

I will describe the first three-dimensional (3-D) dispersion relations and wavenumber spectra of magnetic turbulence in the solar wind at sub-proton scales. The analysis takes advantage of the short separations of the Cluster spacecraft (d/sim approx.200 km) to apply the {it k}-filtering technique to the frequency range where the transition to sub-proton scales occurs. The dispersion diagrams show unambiguously that the cascade is carried by highly oblique Kinetic Alfven Wave with \omega\leq 0.1\omega_{ci} in the plasma rest frame down to k_\perp\rho_i \sim 2. The wavenumber spectra in the direction perpendicular to the mean magnetic field consists of two ranges of scales separated by a breakpoint in the interval [0.4,1] k_\perp \rho_i. Above the breakpoint, the spectra follow the Kolmogorov scaling k_\perp^{-1.7}, consistent with existing theoretical predictions. Below the breakpoint, the spectra steepen to \sim k_\perp^{-4.5}. We conjecture that the turbulence undergoes a {\it transition-range}, where part of energy is dissipated into proton heating via Landau damping, and the remaining energy cascades down to electron scales where electron Landau damping may predominate.

Goldstein, Melvyn L.↗
NASA NTRS1993

Automated Analysis of a Large-Scale Sky Survey: The SKICAT System

We describe the application of decision tree based classification techniques to the development of an automated tool for the reduction of a large scientific data set. The primary benefits of the SKICAT approach are increased data reduction throughput, repeatability, and consistency of classification.

data analysis image databases↗
DOE OSTI2024

Advanced surrogate model for electron-scale turbulence in tokamak pedestals

We derive an advanced surrogate model for predicting turbulent transport at the edge of tokamaks driven by electron temperature gradient (ETG) modes. Our derivation is based on a recently developed sensitivity-driven sparse grid interpolation approach for uncertainty quantification and sensitivity analysis at scale, which informs the set of parameters that define the surrogate model as a scaling law. Our model reveals that ETG-driven electron heat flux is influenced by the safety factor q, electron beta β e and normalized electron Debye length λ D , in addition to well-established parameters such as the electron temperature and density gradients. To assess the trustworthiness of our model's predictions beyond training, we compute prediction intervals using bootstrapping. The surrogate model's predictive power is tested across a wide range of parameter values, including within-distribution testing parameters (to verify our model) as well as out-of-bounds and out-of-distribution testing (to validate the proposed model). Overall, validation efforts show that our model competes well with, or can even outperform, existing scaling laws in predicting ETG-driven transport.

fusion plasma↗
DOE OSTI2015

Extending the Shared Socioeconomic Pathways for sub-national impacts, adaptation, and vulnerability studies

The exploration of alternative socioeconomic futures is an important aspect of understanding the potential consequences of climate change. While socioeconomic scenarios are common and, at times essential, tools for the impact, adaptation and vulnerability and integrated assessment modeling research communities, their approaches to scenario development have historically been quite distinct. However, increasing convergence of impact, adaptation and vulnerability and integrated assessment modeling research in terms of scales of analysis suggests there may be value in the development of a common framework for socioeconomic scenarios. The Shared Socioeconomic Pathways represents an opportunity for the development of such a common framework. However, the scales at which these global storylines have been developed are largely incommensurate with the sub-national scales at which impact, adaptation and vulnerability, and increasingly integrated assessment modeling, studies are conducted. Our objective for this study was to develop sub-national and sectoral extensions of the global SSP storylines in order to identify future socioeconomic challenges for adaptation for the U.S. Southeast. A set of nested qualitative socioeconomic storyline elements, integrated storylines, and accompanying quantitative indicators were developed through an application of the Factor-Actor-Sector framework. Finally, in addition to revealing challenges and opportunities associated with the use of the SSPs as a basis for more refined scenario development, this study generated sub-national storyline elements and storylines that can subsequently be used to explore the implications of alternative subnational socioeconomic futures for the assessment of climate change impacts and adaptation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Optimized Carbon Fiber Intermediate Development to Enable High-Volume Manufacturing of Lightweight Automotive Composites

The ongoing pursuit of improved fuel economy and reduced greenhouse gas emissions has resulted in sustained interest for lightweight materials technologies. In this context, carbon fiber composites have captured the imagination of automotive engineers due to the potential to achieve substantial mass reduction when compared to traditional steel construction. That stated, the use of carbon fiber composites in automotive has been limited for the most part to premium supercars and other derivative platforms. In these cases, manufacturing costs are less of an obstacle to implementation, and the performance benefits of carbon fiber have enabled production of structures offering more than 50% weight savings. In practice, translating these low-volume demonstrations onto high-volume vehicle platforms has remained challenging. This can be attributed to several factors, with the absence of suitable high throughput production methodologies being a key impediment. To date, structural, crash critical components have relied upon manufacturing techniques born out of the aerospace industry. This has created a disconnect between automotive production systems that are accustomed to manufacturing multiple parts per minute and the aerospace technologies that have cycle times in the order of hours. Consequently, the focus of this project is the development of manufacturing process technology for carbon fiber composites that can support a mainstream vehicle program at an assumed throughput of 100,000 vehicles per year. In practice, this translates to a part-to-part cycle time of less than 3 minutes. Project participation included contributions from a broad range of academic, industrial and national lab partners. The primary scope of work, being the development of new carbon fiber epoxy compounds that are stable at room temperature and suited to high throughput automated processing. For project management, the work streams were divided into six key areas, with the lead organization in parentheses. • Carbon fiber/epoxy materials formulation development and scale up (Dow) • Simulation of discontinuous near isotropic meso-structure intermediates (Purdue) • Simulation of mechanical performance of compression molded components (Purdue) • Meso-Scale morphological analysis and correlation with structural performance (UTK) • Paint and adhesion durability analysis (MSU) • Demonstrator part design, prototype production, and validation testing (Ford). The primary goal at the commencement of the project was development of a chopped carbon fiber sheet molding compound (SMC) that offered a three times improvement in tensile modulus over a comparable glass-based SMC. In addition to meeting mechanical performance targets, the resin kinetics were modified to achieve a processing cycle time of less than 3 minutes. Other critical-to-quality (CTQ) specifications were also stipulated to account for a broad range of materials and processing characteristics. To achieve the above, staff scientists at Dow Chemical created an extensive series of new epoxy blends for testing and validation. Throughout this development, a key challenge was attaining material performance goals without impacting processing behavior and paintability of finished components. The latter required a new internal mold release system being developed by Dow that was designed to complement the kinetics of the rapid cure epoxy. As a complement to work studies at the industrial partners, the teams from academia executed a series of analytical and experimental studies to investigate potential factors influencing CF-SMC performance. Unit cell models were developed to capture the meso-scale representations of the fiber matrix architecture. Results of this analysis and subsequent morphological investigations led to the design of a novel composite derivative comprising carbon fiber platelets embedded in an epoxy matrix; the platelet size and aspect ratio playing significant role in final composite properties. This approach was a departure from previous research in CF-SMC development whereby bulk filamentization or disassembly of the carbon fiber rovings had been considered the most effective means of achieving both fiber wet through and wet-out. As the course of the academia studies progressed, the aspect ratio of the fiber constituents was further optimized before finalizing material attributes and processing conditions. For the purposes of technology validation, the Ford team led a work stream devoted to the design, fabrication and testing of demonstration components. The carbon fiber SMC material has the potential to displace numerous stampings and castings on an automotive structure but ultimately vehicle closure applications were selected to showcase the abilities of the CF-SMC to achieve both mass reduction and business case for large complex structures. Using target properties established by the Dow staff scientists, the complete closure system for a full-size sedan decklid and a mid-size wagon liftgate were engineered. Prototypes for both applications were fabricated using production representative processing methods to allow for physical testing and performance validation of the CF-SMC structures. Following completion of a testing program that concluded with a FMVSS301 55 mph offset rear crash, the CF-SMC formulation was declared by the Ford team to have met all engineering requirements. To summarize, the joint development activities during this project led to significant technical breakthroughs and achievement of all milestones. The result was the development of a novel, tack-free carbon fiber molding compound that is suited to automated processing. This combined room temperature stability, fast cure kinetics, and internal mold release system facilitates cycle times that are conducive to high-volume production. The VORAFUSE M6400 successfully passed technology validation at Ford and is now eligible for consideration on future production commercial vehicle programs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mitigation of Syngas Cooler Plugging and Fouling

This Final Report summarizes research performed to develop a technology to mitigate the plugging and fouling that occurs in the syngas cooler used in many Integrated Gasification Combined Cycle (IGCC) plants. The syngas cooler is a firetube heat exchanger located downstream of the gasifier. It offers high thermal efficiency, but its’ reliability has generally been lower than other process equipment in the gasification island. The buildup of ash deposits that form on the fireside surfaces in the syngas cooler (i.e., fouling) lead to reduced equipment life and increased maintenance costs. Our approach to address this problem is that fouling of the syngas cooler cannot be eliminated, but it can be better managed. The research program was funded by DOE using two budget periods: Budget Period 1 (BP1) and Budget Period 2 (BP2). The project used a combination of laboratory scale experiments, analysis of syngas cooler deposits, modeling and guidance from industry to develop a better understanding of fouling mechanisms and to develop and evaluate strategies to mitigate syngas cooler fouling and thereby improve syngas cooler performance. The work effort in BP 1 and BP 2 focused on developing a better understanding of the mechanisms that lead to syngas cooler plugging and fouling and investigating promising concepts to mitigate syngas cooler plugging and fouling. The work effort focused on the following: • analysis of syngas cooler deposits and fuels provided by an IGCC plant collaborating with this project; • performing Jet cleaning tests in the University of Utah Laminar Entrained Flow Reactor to determine the bond strength between an ash deposit to a metal plate, as well as implementing planned equipment modifications to the University of Utah Laminar Entrained Flow Reactor and the one ton per day, pressurized Pilot Scale Gasifier; • performing Computational Fluid Dynamic modeling of industrially relevant syngas cooler configurations to develop a better understanding of deposit formation mechanisms; • performing Techno-Economic-Analysis for a representative IGCC plant to investigate the impact on plant economics, in particular the impacts on the Cost of Electricity (COE), due to plant shutdowns caused by syngas cooler plugging and fouling and potential benefits to plant economics of developing strategies to mitigate syngas cooler fouling; and • performing modeling and pilot scale tests to investigate the potential benefits of using a sorbent (fuel additive) to capture the vaporized metals that result in syngas cooler fouling. All project milestones for BP 1 and BP 2 were achieved. DOE was provided a briefing on our accomplishments in BP1 and BP2 and our proposed plans for Budget Period 3 (BP 3). Based on our research the mitigation technology selected to investigate in BP 3 was the use of a sorbent that can be injected into the gasifier with the fuel slurry to capture vaporized metals that lead to the deposit formation in the syngas cooler. The work effort proposed for BP 3 would have focused on addressing concerns raised by gasification industry personnel for the impacts on gasifier performance of sorbent injection, so that at the end of BP 3 the use of sorbent injection would be at “pre-commercial” stage and ready for use in a Field Demonstration that could be funded by industry or DOE. A Budget Continuation Application (BCA) was submitted to obtain funding for BP3 DOE but DOE chose to not fund the proposed BP3 effort.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

A general framework for quantifying uncertainty at scale

Abstract In many fields of science, comprehensive and realistic computational models are available nowadays. Often, the respective numerical calculations call for the use of powerful supercomputers, and therefore only a limited number of cases can be investigated explicitly. This prevents straightforward approaches to important tasks like uncertainty quantification and sensitivity analysis. This challenge can be overcome via our recently developed sensitivity-driven dimension-adaptive sparse grid interpolation strategy. The method exploits, via adaptivity, the structure of the underlying model (such as lower intrinsic dimensionality and anisotropic coupling of the uncertain inputs) to enable efficient and accurate uncertainty quantification and sensitivity analysis at scale. Here, we demonstrate the efficiency of this adaptive approach in the context of fusion research, in a realistic, computationally expensive scenario of turbulent transport in a magnetic confinement tokamak device with eight uncertain parameters, reducing the effort by at least two orders of magnitude. In addition, we show that this refinement method intrinsically provides an accurate surrogate model that is nine orders of magnitude cheaper than the high-fidelity model.

Farcaş, Ionuţ-Gabriel (ORCID:0000000238841580)↗
DOE OSTI2021

Scalable Yet Rigorous Floating-Point Error Analysis

Automated techniques for rigorous floating-point round-off error analysis are a prerequisite to placing important activities in HPC such as precision allocation, verification and code optimization on a formal footing. Yet existing techniques cannot provide tight bounds for expressions beyond a few dozen operators; barely enough for HPC. In this work, we offer an approach embedded in a new tool called SATIRE that scales error analysis by four orders of magnitude compared to today’s best-of-class tools. We explain how three key ideas underlying SATIRE help it attain such scale: path strength reduction, bound optimization and abstraction. SATIRE provides tight bounds and rigorous guarantees on significantly larger expressions with well over a hundred thousand operators, covering important examples including FFT, matrix multiplication and PDE stencils.

Das, Arnab↗
DOE OSTI2018

Bacterial Community Shift and Coexisting/Coexcluding Patterns Revealed by Network Analysis in a Uranium-Contaminated Site after Bioreduction Followed by Reoxidation

A site in Oak Ridge, TN, USA, has sediments that contain >3% iron oxides and is contaminated with uranium (U). The U(VI) was bioreduced to U(IV) and immobilized in situ through intermittent injections of ethanol. It then was allowed to reoxidize via the invasion of low-pH (3.6 to 4.0), high-nitrate (up to 200 mM) groundwater back into the reduced zone for 1,383 days. To examine the biogeochemical response, high-throughput sequencing and network analysis were applied to characterize bacterial population shifts, as well as cooccurrence and coexclusion patterns among microbial communities. A paired t test indicated no significant changes of α-diversity for the bioactive wells. However, both nonmetric multidimensional scaling and analysis of similarity confirmed a significant distinction in the overall composition of the bacterial communities between the bioreduced and the reoxidized sediments. The top 20 major genera accounted for >70% of the cumulative contribution to the dissimilarity in the bacterial communities before and after the groundwater invasion. Castellaniella had the largest dissimilarity contribution (17.7%). For the bioactive wells, the abundance of the U(VI)-reducing genera Geothrix, Desulfovibrio, Ferribacterium, and Geobacter decreased significantly, whereas the denitrifying Acidovorax abundance increased significantly after groundwater invasion. Additionally, seven genera, i.e., Castellaniella, Ignavibacterium, Simplicispira, Rhizomicrobium, Acidobacteria Gp1, Acidobacteria Gp14, and Acidobacteria Gp23, were significant indicators of bioactive wells in the reoxidation stage. Canonical correspondence analysis indicated that nitrate, manganese, and pH affected mostly the U(VI)-reducing genera and indicator genera. Cooccurrence patterns among microbial taxa suggested the presence of taxa sharing similar ecological niches or mutualism/commensalism/synergism interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗