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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 OSTI2023

Direct Air Capture Using Novel Structured Adsorbents (DE-FE0031959 Final Technical Report)

The objective of this project was to advance direct air capture (DAC) technology through a novel combination of a vacuum-temperature swing CO 2 adsorption process and structured adsorbent beds (SABs). The technical approach was to construct and operate an Integrated DAC System (IDS) at a test facility in Orange County, California. A 30 kilogram per day (kg/day) integrated field test unit was deployed into the field for testing, producing a concentrated CO 2 stream of at least 95% purity. A novel combination of DAC process and hardware with a transformational structured adsorbent laminate filter was fielded and tested at this site. The field testing also captured operational data on the novel process and material combination under real conditions. Data from this were used to advise techno-economic and life cycle analyses (TEA/LCA) of the technology. Despite the early development status and IDS aiming at field validation at TRL 5 rather than commercial scale operations, these analyses give valuable indications of this new technology route’s potential for cost reductions in DAC-based carbon dioxide removal. Climeworks and Svante are committed to further development of the technology route, including the realization of existing further cost reduction potential.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Biomass Gasification for Chemicals Production Using Chemical Looping Techniques (Final Report)

The Ohio State University (OSU) is investigating the Biomass to Syngas (BTS) chemical looping technology to produce syngas for chemical production applications from biomass under US Department of Energy (DOE) Award #DE-EE0007530. The BTS process aligns with the programmatic area of interest of “Conversion, via biological, thermal, catalytic or chemical means, of acceptable feedstocks into advanced biofuels and/or biobased products including intermediate and end-use products”. Compared to conventional biomass gasification processes, the BTS process eliminates the need for air separation units and tar reforming reactors, which leads to energy efficiency improvement and capital cost reduction. The overall objective is to ascertain the potential of biomass gasification based on the chemical looping technique through mitigation of the possible techno-economic challenges in the steps of scale up for commercialization. The scope of work consists of 1) designing, constructing and operating a 10 kWth commercially scalable sub-pilot BTS system and; 2) completing a comprehensive techno-economic analysis (TEA) of the BTS process using methanol production as an example. Over the course of the project, the project team completed the design, fabrication, and operation of a 10 kWth sub-pilot scale test unit for the BTS process. Corn cob and wood pellets were successfully tested in the unit for high purity syngas generation in extended test campaigns that totals over 200 hours. Syngas purity (H2 and CO) of >70% was achieved with a CH 4 concentration of <6%. The H 2 /CO ratio was greater than 1.8. A comprehensive techno-economic analysis was performed to compare the BTS process and a reference indirectly heated gasification process for methanol synthesis. The result, updated with experimental results for BTS process performance, shows a methanol required selling price (MSP) of $\$ $1.15/gal, compared to $1.28/gal for the reference case.

08 HYDROGEN↗
DOE OSTI2021

An industrial perspective on catalysts for low-temperature CO 2 electrolysis

Electrochemical conversion of CO 2 to useful products at temperatures below 100 °C are nearing the commercial scale. Pilot units for CO 2 conversion to CO are already in testing. Units to convert CO 2 to formic acid are projected to reach pilot scale in the next year. Further, several investigators are starting to observe industrially relevant rates of the electrochemical conversion of CO 2 conversion to ethanol and ethylene with the needed hydrogen coming from water. In each case, Faradaic efficiencies of 80% or more and currents above 200 mA/cm –2 can be reproducibly achieved. In this study we describe the key advances in nano catalysts that lead to the impressive performance, indicate where additional work is needed and provide benchmarks that others can use to compare their results.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Highly Permeable Rubbery Thin Film Composite Membranes for CO2 Capture from Steel Mills

This presentation will report the rational design and fabrication of NETL’s highly permeable non-aging thin film composite (TFC) membranes for CO2 capture from various industrial point sources. This talk will also cover the design, computational fluid dynamic simulation, 3D printing, and permeation testing of plate-and-frame membrane modules for an upcoming field demonstration at U. S. Steel’s Edgar Thomson Plant in Braddock, PA. The field test will demonstrate membrane-based CO2 capture from a blast furnace for decarbonization of steel manufacturing for the first time in the U.S. A mobile gas permeation test unit is currently under design and construction for the field test, which is scheduled to take place in 2025.

Zhu, Lingxiang↗
DOE OSTI2023

Thermopile Energy Harvesting for Subsurface Wellbore Sensors (Final Report)

Robust in situ power harvesting underlies all efforts to enable downhole autonomous sensors for real-time and long-term monitoring of CO 2 plume movement and permeance, wellbore health, and induced seismicity. This project evaluated the potential use of downhole thermopile arrays, known as thermoelectric generators (TEGs), as power sources to charge sensors for in situ real-time, long-term data capture and transmission. Real-time downhole monitoring will enable “Big Data” techniques and machine learning, using massive amounts of continuous data from embedded sensors, to quantify short- and long-term stability and safety of enhanced oil recovery and/or commercial-scale geologic CO 2 storage. This project evaluated possible placement of the TEGs at two different wellbore locations: on the outside of the casing; or on the production tubing. TEGs convert heat flux to electrical power, and in the borehole environment, would convert heat flux into or out of the borehole into power for downhole sensors. Such heat flux would be driven by pumping of cold or hot fluids into the borehole—for instance, injecting supercritical CO 2 —creating a thermal pulse that could power the downhole sensors. Hence, wireless power generation could be accomplished with in situ TEG energy harvesting. This final report summarizes the project’s efforts that accomplished the creation of a fully operational thermopile field unit, including selection of materials, laboratory benchtop experiments and thermal-hydrologic modeling for design and optimization of the field-scale power generation test unit. Finally, the report describes the field unit that has been built and presents results of performance and survivability testing. The performance and survivability testing evaluated the following: 1) downhole power generation in response to a thermal gradient produced by pumping a heated fluid down a borehole and through the field unit; and 2) component survivability and operation at elevated temperature and pressure conditions representative of field conditions. The performance and survivability testing show that TEG arrays are viable for generating ample energy to power downhole sensors, although it is important to note that developing or connecting to sensors was beyond the scope of this project. This project’s accomplishments thus traversed from a low Technical Readiness Level (TRL) on fundamental concepts of the application and modeling to TRL-5 via testing of the fully integrated field unit for power generation in relevant environments. A fully issued United States Patent covers the wellbore power harvesting technology and applications developed by this project.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Engineering-Scale Test of a Water-Lean Solvent for Post-Combustion Capture

EPRI, Pacific Northwest National Laboratory, RTI International, and their project collaborators developed an engineering-scale test of a new water-lean solvent, N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (EEMPA or 2-EEMPA) as a post-combustion CO 2 capture solvent for power plant applications. This test was conducted using the Pilot Solvent Test Unit at the National Carbon Capture Center. The primary objective of this test was to collect long-term data operating EEMPA with both coal- and natural gas-representative flue gases at the approximately 0.5 MW e -equivalent scale (5–10 metric tons CO 2 /day captured). This report details the activities preparing for that test, data collected during the test campaign, and analyses and interpretations of that data.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Development of a rate-based ENRTL-RK process model for a water-lean solvent

Advanced water-lean solvents (WLS) for post-combustion CO2 capture offer several advantages over the aqueous amine solvents . WLS have lower parasitic energy penalty, lower corrosion, lower temperature and high-pressure CO2 regeneration leading to lower cost of CO2 capture. RTI International, with funding from the US Department of Energy, has been developing its novel water-lean solvent, that has shown specific reboiler duty of 2.3 GJ/t-CO2 at the 60-kWe pilot testing unit (Tiller Plant, SINTEF, Norway) and 2.6 GJ/t-CO2 at the engineering scale testing system (12 MWe) at the Technology Centre Mongstad (TCM) in Norway. All heat duties, including the one from TCM testing, were consistent with Aspen Plus modeling of the specific configuration of each test plant. This work focuses on the development of a detailed process model using in-house laboratory measurements and process data at pilot scale. The eNTRL-RK model used in this work is based on an unsymmetric activity coefficient model with the reference states chosen to be pure liquids for solvents and ideal dilute solution at unit solute molality (resulting in activity coefficient of unity at infinite dilution) for electrolytes. It uses the Redlich-Kwong equation of state for vapor phase properties and Henry’s law for solubility of supercritical gases. The model was validated using process data from the pilot-scale campaign at the Tiller plant, and the engineering scale test campaign at TCM. Data on CO2 capture rate, absorber, and regenerator temperature profiles and specific reboiler duties from two different test campaigns at Tiller and TCM, were used to further refine and validate the model and the model compares favorably to experimental data. The validation results against TCM campaign will be presented in this work.

CO2 capture↗
DOE OSTI2016

Contingency Contractor Optimization Phase 3 Sustainment Verification and Validation V&V) Report - Contingency Contractor Optimization Engineering - Prototype

The reports and test plans contained within this document serve as supporting materials to the activities listed within the “Contingency Contractor Optimization Tool – Prototype (CCOT-P) Verification & Validation Plan” [1]. The activities included test development, testing, peer reviews, and expert reviews. The engineering prototype reviews were done for both the software and the mathematical model used in CCOT-P. Section 2 includes the peer and expert review reports, which summarize the findings from each of the reviews and document the resolution of any issues. Section 3 details the test plans that were followed for functional testing of the application through the interface. Section 4 describes the unit tests that were run on the code.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Sandia National Laboratories Tonopah Test Range Station 22 Contraves Tower (Building 22-00): Photographs Written Historical and Descriptive Data

The Contraves Tower (Building 22-00) was built in 1960 as part of the initial expansion after the initial building at Tonopah Test Range (TTR). Located just west of the main road well to the south of the main Control Point (Area 3) at TTR, the tower was designed to hold a Contraves phototheodolite used in tracking and recording test units dropped from aircraft at the range. The tower was in steady use for the first decade of its existence, after which it was largely replaced by mobile Contraves units that could be placed at the stations as needed for particular tests. The Contraves Tower (Building 22-00) is a contributing element to the Sandia National Laboratories Tonopah Test Range Historic District. Building 22-00 supported TTR's role as an outdoor laboratory and was built in 1960 as part of the range's initial expansion to support increasing test demands. The building provided and represents a key tracking and data capture facility at TTR during its period of significance. The period of significance for the historic district is 1956-1989; 22-00 is a contributing element for 1960-1970.

42 ENGINEERING↗
DOE OSTI2020

Sorption Enhanced Mixed Matrix Membranes for Hydrogen (H 2 ) Purification and Carbon Dioxide (CO 2 ) Capture

The technical objective of this project was to develop sorption enhanced mixed matrix membranes with H 2 permeance of 500 gas permeance units (GPU) and H 2 /CO 2 selectivity of 30 at 150-200 °C. These membranes will be the central component in the design of membrane based systems for 90% capture of CO 2 from coal-derived syngas, with 95% CO 2 purity at a cost of electricity 30% less than baseline capture approaches. The unique approach in this proposal is to design crosslinked polymers containing Pd-based nanoparticles achieving strong H 2 sorption and size sieving ability and thus H 2 /CO 2 selectivity. The specific objectives for each budget period (BP) are described below. BP 1: Identify polymer matrix with strong size sieving ability and palladium (Pd)-containing nanomaterials to prepare freestanding mixed matrix films with H 2 permeability of 50 Barrer and H 2 /CO 2 selectivity of 30 at 150-200°C with simulated syngas. BP 2: Prepare and optimize thin film mixed matrix composite membranes materials with H 2 permeance of 500 GPU and H 2 /CO 2 selectivity of 30 at 150-200 °C, and complete the modification of the membrane test unit for the field test in the BP 3. BP 3: Conduct a 20-day field test of the membranes with real syngas at Center for Advanced Energy Research (CAER) of the University of Kentucky (UKy). During the BP2, we have successfully prepared thin-film composite (TFC) membranes based on mixed matrix materials (MMMs) containing Pd nanoparticles in polymers, and demonstrated their superior and robust performance for H 2 /CO 2 separation at 150 – 225 °C. (1) Production of the Pd based nanoparticles with a diameter of 4 nm has been scaled up to 200 mg/day. (2) We have prepared TFC membranes with H 2 permeance above 500 GPU and H 2 /CO 2 selectivity above 30 at temperatures up to 225 °C, which meet the targets for the BP2. (3) We have conducted parametric studies of TFC membranes with a mixed gas containing H 2 S and H 2 O and demonstrated the stability of the membranes. (4) We have established a new testing plan at the Center for Advanced Energy Studies (CAER) at the University of Kentucky because NCCC decided to shut down their gasifier. During this project, four Ph.D. students received the inter-disciplinary training and graduated, including Shailesh Konda, Maryam Omidvar, Deqiang Yin, and Lingxiang Zhu. One postdoctoral researcher (Dr. Liang Huang) and two Ph.D. students (Abhishek Kumar and Hien Nguyen) are involved in this project. The project leads to one provisional patent application, eight peer-reviewed articles, and one manuscript in preparation. The details are shown below.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2017

Quinoa, Version 0.2

Quinoa is a set of computational tools that enables research and numerical analysis in fluid dynamics. At this time it remains a test-bed to experiment with various algorithms using fully asynchronous runtime systems. Currently, Quinoa consists of the following tools: (1) Walker, a numerical integrator for systems of stochastic differential equations in time. It is a mathematical tool to analyze and design the behavior of stochastic differential equations. It allows the estimation of arbitrary coupled statistics and probability density functions and is currently used for the design of statistical moment approximations for multiple mixing materials in variable-density turbulence. (2) Inciter, an overdecomposition-aware finite element field solver for partial differential equations using 3D unstructured grids. Inciter is used to research asynchronous mesh-based algorithms and to experiment with coupling asynchronous to bulk-synchronous parallel code. Two planned new features of Inciter, compared to the previous release (LA-CC-16-015), to be implemented in 2017, are (a) a simple Navier-Stokes solver for ideal single-material compressible gases, and (b) solution-adaptive mesh refinement (AMR), which enables dynamically concentrating compute resources to regions with interesting physics. Using the NS-AMR problem we plan to explore how to scale such high-load-imbalance simulations, representative of large production multiphysics codes, to very large problems on very large computers using an asynchronous runtime system. (3) RNGTest, a test harness to subject random number generators to stringent statistical tests enabling quantitative ranking with respect to their quality and computational cost. (4) UnitTest, a unit test harness, running hundreds of tests per second, capable of testing serial, synchronous, and asynchronous functions. (5) MeshConv, a mesh file converter that can be used to convert 3D tetrahedron meshes from and to either of the following formats: Gmsh, http://www.geuz.org/gmsh, Netgen, http://sourceforge.net/apps/mediawiki/netgen-mesher, ExodusII, http://sourceforge.net/projects/exodusii, HyperMesh, http://www.altairhyperworks.com/product/HyperMesh.

Bakosi, Jozsef↗
DOE OSTI2016

SkyMine Beneficial CO 2 Use Project

This Final Report addresses accomplishments achieved during Phase 1 and Phase 2 of the SkyMine® Carbon Mineralization Commercial Scale Pilot Project. The primary objectives of this project were to design, construct, and operate a system to capture CO₂ from a slipstream of flue gas from a commercial coal-fired cement kiln, convert that CO₂ into products having commercial value as an example of Carbon Capture and Beneficial Re-Use, show the economic viability of the CO₂ capture and conversion process, and thereby advance the technology to a level of commercial scale completion with the ability for further proliferation. The project also substantiates market opportunities for the technology by sales of chemicals into existing markets, and has identified opportunities to improve technology performance and reduce costs during the normal course of operations. The primary objectives of Phase 1 of the project were to elaborate proven SkyMine® process chemistry to commercial pilot-scale operation and complete the preliminary design for the pilot plant to be built and operated in Phase 2. During Phase 2, Pilot System Engineering Design, Construction and Testing, supporting research and development was conducted at a field test unit to collect data that aided in detailed designs of the commercial scale pilot unit; final detailed designs were completed; the commercial scale pilot plant is in its final stages of construction; and a test program has been designed and will be implemented to collect data from the facility to evaluate the technical viability of the process for resulting in an overall net reduction in CO 2 emitted into the atmosphere through a process that is run and conducted in a carbon negative manner. The objective of Phase 2b was to build the commercial scale pilot plant to be operated and tested in Phase 2c. By June 30, 2015, the plant was +99% constructed and completed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Federal Emergency Management Agency Mobile Housing Unit Running Gear Testing (Final Report)

The Federal Emergency Management Agency (FEMA) stages manufactured housing units (MHUs) at key locations to be used during disasters when other housing accommodations cannot be arranged for individuals or families. Due to the unpredictability of natural disasters and the limitations of the manufactured housing industry to produce large numbers of MHUs in very short periods of time, it is necessary for FEMA to store a large number of units for many months or years. With these long storage periods come degradation issues with frames, tires, bearing, and braking systems. These types of issues are also of interest to the U.S. Department of Transportation (DOT) Federal Motor Carrier Safety Administration (FMCSA) because regulated carriers normally transport these units and 49 CFR 393.75 Tires specifies tire loading restrictions for manufactured homes. To compare the running gear (tires, brakes, drums, bearings, axles, springs, and spring mounting hardware) currently specified in the 2014 Rugged Based Performance Requirements (RBPR) and the newly recommended running gear specified in the upcoming revision to the RBPR, the Oak Ridge National Laboratory (ORNL) outlined a Longevity Test Plan, which focused on the assessment of component longevity (failure rates by component type). The Test Plan also studied the forces imparted to the MHU from the running gear from interaction with the roadway for both the running gear in the 2014 RBPR and the running gear specified in the upcoming RBPR revision. Since the assessment of component longevity and failures are also issues of concern for FMCSA, both agencies collaborated to support the research presented in this report. The tests and data collection were conducted at the Navistar Proving Grounds (NPG) in New Carlisle (near South Bend), Indiana, during the May-November 2018 period. Four alternatives for the suspension system of a typical three-bedroom MHU were considered in this test. Alternative 0 was the MHU that was selected from the FEMA staging area in Selma, Alabama. Empirical data had shown that, on average, this alternative experiences one tire failure every 150 miles (or 0.0067 tire failures per mile traveled). Before testing, Alternative 0 was equipped with similar running gear hardware, although in new condition and installed following the manufacturer’s specifications. This became the Baseline Unit, or Alternative 1. Another unit, also selected from the FEMA staging area in Selma, Alabama, was equipped with better axles (i.e., axles that were rated for 7,000lbs as opposed to 6,000lbs for the Baseline Unit) and better tires. This became the Upgrade Unit, or Alternative 2. At the end of the Longevity Test, the Upgrade Unit was mounted with radial tires. This became Alternative 3.Alternative 1 (Baseline Unit) had, on average, one tire failure every 251 miles (or 0.0040 tire failures per mile traveled). So, by simply following the correct manufacturer’s specifications for the assembly of the transportation system, a reduction of 41% in the per mile tire failure was achieved. In the same test, Alternative 2 (Upgrade Unit) showed, on average, one tire failure every 728 miles traveled (or 0.0014 tire failure s per mile traveled). When the Upgrade Unit was mounted with radial tires in the last part of the test, no tire failures were observed for the 2,400 miles tested. That is, in the case of the radial tires (Alternative 3) the tire failure was less than one per 2,400 miles traveled (or less than 0.0004 tire failures per mile traveled). The data collected for the Longevity Test showed that the maximum accelerations were registered in all cases at the center of the MHU in the vertical direction. The overall maximum was registered by the Baseline Unit, Alternative 1. If that value is normalized to 100%, then the Upgrade Unit (Alternative 2) showed, on average, 81% at the same location, and Alternative 3 (radial-tire test) 59%. That is, the upgraded transportation system showed a reduction of 19% and 41% in the vertical accelerations transmitted to MHU at its center when regular and radial tires, respectively, were used. As part of the Test Protocol, NPG conducted a visual inspection of the MHUs and transportation system at the end of each test day. ORNL reviewed all the inspection reports in an attempt to determine if there was any difference in the damage that the Baseline and Upgrade MHUs showed during the test. The Upgrade Unit always showed lower accelerations transmitted to the MHU than the Baseline Unit. In most cases, these differences were statistically significant. The FEMA inspection report, conducted by a FEMA certified inspector at the end of the tests, included a shorter list of damaged items for the Baseline Unit than for the Upgrade Unit, although similar type of damages was described for both units. This may be an indication that, although lower than those of the Baseline Unit, the accelerations transmitted by the Upgrade Unit were above the threshold at which MHU elements start to fail.

42 ENGINEERING↗
DOE OSTI2020

Comparison of Light-Weight Radioisotope Heater Unit (LWRHU) Historical Testing to Special Form Testing Requirements

This paper compares the Light-Weight Radioisotope Heater Unit (LWRHU) historical testing to Department of Transportation (DOT) Special Form criteria per 49 CFR Part 173, Shippers-General Requirements for Shipments and Packages, Section 469, Tests for special form Class 7 (radioactive) materials as specified in DOE-STD-1027, Hazard Categorization of DOE Nuclear Facilities. Compliance with the aforementioned criteria allows for the exclusion of radioactive sources from the facility’s nuclear material inventory. As part of a new program at Los Alamos National Laboratory (LANL), LWRHUs are planned to be moved into TA-55, PF-5 Power Source Assembly Area (PSAA) for assembly and testing activities. The PSAA Facility is categorized as a low hazard, non-nuclear facility per DOE STD-1027 and is described in TA55-PF-5-FHC-11-001, Facility Hazard Categorization of the PSAA at PF-5, TA-55. The Facility Hazard Categorization document states, there must be documentation that radioactive sources are engineered to pass the special form testing specified by DOT in 49 CFR 173.469, Tests for special form Class 7 (radioactive) materials or ANSI N43.6, Sealed Radioactive Sources - Classification. This paper documents the extensive historical environmental safety testing of the LWRHU and demonstrates its ability to survive potential launch safety accident scenarios. The testing results are used herein to demonstrate through a comparative analysis that the robust design of the LWRHU meets or exceeds the special form testing specifications in 49 CFR 173.469, enabling the LWRHU to be transported and handled in PF-5 in support of testing and assembly program.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Application of Sequential Design of Experiments (SDoE) to Large Pilot-Scale Solvent-Based CO2 Capture Process at Technology Centre Mongstad (TCM)

The United States Department of Energy’s Carbon Capture Simulation for Industry Impact (CCSI2) program has developed a framework for sequential design of experiments (SDoE) that aims to maximize knowledge gained from budget- and schedule-limited pilot scale testing. SDoE was applied to the planning and execution of campaigns for testing CO2 capture systems at pilot-scale in order to optimally allocate resources available for the testing. In this methodology, a stochastic process model is developed by quantifying the parametric uncertainty in submodels of interest; for a solvent-based CO2 capture system, these may include physical properties and equipment performance submodels (e.g., mass transfer, interfacial area). This uncertainty is propagated through the full process model, over variable operating conditions, for estimating the resulting uncertainty in key model outputs (e.g., percentage of CO2 capture, solvent regeneration energy requirement). In developing a data collection plan, the predicted output uncertainty is incorporated into an algorithm that seeks simultaneously to select process operating conditions for which the predicted uncertainty is relatively high and to ensure that the entire space of operation is well represented. This test plan is then used to guide operation of the pilot plant at varying steady-state conditions, with resulting process data incorporated into the existing model using Bayesian inference to refine parameter distributions. The updated stochastic model, with reduced parametric uncertainty from data collected, is then used to guide additional data collection, thus the sequential nature of the experimental design. The SDoE process was implemented at the pilot test unit (12 MWe in scale) at Norway’s Technology Centre Mongstad (TCM) in a summer 2018 test campaign with aqueous monoethanolamine (MEA). During the test campaign, the varied operating conditions included the flowrates of circulated solvent, flue gas, and reboiler steam and the CO2 concentration in the flue gas. The process data were used to update probability distributions of mass transfer and interfacial area parameters of a stochastic process model developed by the CCSI2 team. Two iterations of the SDoE process were executed, resulting in the uncertainty in model predicted CO2 capture percentage decreasing by an average of 58.0 ± 4.7% over the full input space of interest. This work demonstrates the potential of the SDoE process for model refinement through reduction in process model parametric uncertainty, and ultimately risk in scale-up, in CO2 capture technology performance.

carbon capture↗
DOE OSTI2018

Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes

Stability constants are central to the multi-scale modeling of the thermodynamic speciation, cycling, and transport of mercury (Hg) and other contaminants in aquatic environments. However, for Hg, experimental values for many relevant complexes are not available, and for others can span ranges in excess of 10 log units. The missing data and large uncertainties mean there are significant knowledge gaps in predictions of thermodynamic speciation. As an alternative to experimental measurements, thermodynamic quantities can be calculated with quantum chemical methods. Among these, density functional theory (DFT) with a polarizable continuum solvent combines accuracy with practicability. In this paper, we present an accurate and quick approach in which we use DFT with continuum solvation to calculate stability constants of Hg complexes with inorganic and low molecular-weight organic ligands in aqueous solution. Specifically, we use the M06/[SDD]6-31+G(d,p) level of theory in combination with a modified version of the SMD solvent model in which the solute radii are re-optimized with a scaled solvent-accessible surface (sSAS) approach. For the set of 37 Hg complexes used for optimization, which contain environmentally relevant functional groups and have reliable experimental stability constants, we obtain a mean unsigned error of 1.4 log units. Testing the method on an independent set of 12 Hg complexes reproduces the experimental stability constants to a mean unsigned error of 1.6 log units. Finally, this approach is a substantial step toward generally applicable rapid stability constant derivation for a wide range of Hg complexes, including those present in dissolved organic matter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Minimize Solvent Oxidation with NO X Pre-Scrubbing

A novel method to remove nitrogen dioxide (NO 2 ) from the flue gas of coal-fired power plants with CO 2 capture was further developed for commercial implementation. The technology leverages the equipment and chemistry in an existing (sulfur dioxide) SO 2 polishing scrubber upstream of the main CO 2 capture unit to remove the NO 2 , preventing degradation of the CO 2 capture solvent and formation of nitrosamines (environmental hazards). The research in this report focuses on further evaluation of the chemical additives and operating conditions associated with the NO 2 removal process to define conditions for commercial scale testing and deployment. Experimental work systematically evaluated a series of potential additives to minimize the oxidation of sulfite in a representative SO 2 pre-scrubber solution (sulfite, in turn, absorbs NO 2 ). The additive combinations and concentrations were varied alongside important process conditions such as temperature, oxygen concentration, and metals present in solution to mimic the conditions expected in a commercial system. Important results of the parametric experimental work include identifying a new, potent sulfite oxidation inhibitor, revealing the importance of combining inhibitors with metal chelating agents, validation of a low-cost additive process, and development of a new semi-empirical model to represent mechanisms associated with sulfite oxidation. In addition, the experimental work reveled the impact of operating at higher temperatures (representative of a field test unit), which will guide the selection and concertation of additives as well. Engineering analysis found that waste solutions from the pre-scrubber with NO 2 additives may potentially be integrated with existing processes on site (e.g., flue gas desulfurization unit). In addition, techno-economic analysis identified potential net savings as large as $1.30/tonne CO 2 captured and quantified the potential benefit of low cost additive options actively being pursued by the development team. Finally, the experimental results and engineering analysis supported the development of a detailed field testing plan and protocol to evaluate the technology at near-commercial scale. The field test preparation included development of procedures to introduce chemical additives to an existing SO 2 polishing unit and identification of representative flue gas conditions based on a review of existing plants. These activities will have direct bearing on operation and design of commercial units.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2016

Commercial Absorption Heat Pump Water Heater: Beta Prototype Evaluation

The Beta version of the Commercial Absorption Heat Pump (CAHP) water heater was evaluated in the environmental chambers at Oak Ridge National Laboratory. Ambient air conditions ranged from 17 to 75 oF and inlet water temperatures ranged from 100 to 120oF in order to capture trends in performance. The unit was operated under full fire (100%) and partial fire (55%). The unit was found to perform at 90% of the project goal at the design conditions of 47oF ambient and 100oF water temperatures. The trends across the full range of environmental conditions were as expected for ambient air temperatures above 32oF. Below this temperature and for the full fire condition, frost accumulated on the evaporator coil. In future work a defrost strategy will be enabled, the unit will be thoroughly cleaned of an oil contamination and the rectifier will be reconfigured in order to meet the design goals and have a field test unit ready in early 2017.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗