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72 records · Page 4

Metadynamics simulations reveal mechanisms of Na + and Ca 2+ transport in two open states of the channelrhodopsin chimera, C1C2

Cation conducting channelrhodopsins (ChRs) are a popular tool used in optogenetics to control the activity of excitable cells and tissues using light. ChRs with altered ion selectivity are in high demand for use in different cell types and for other specialized applications. However, a detailed mechanism of ion permeation in ChRs is not fully resolved. Here, we use complementary experimental and computational methods to uncover the mechanisms of cation transport and valence selectivity through the channelrhodopsin chimera, C1C2, in the high- and low-conducting open states. Electrophysiology measurements identified a single-residue substitution within the central gate, N297D, that increased Ca 2+ permeability vs. Na + by nearly two-fold at peak current, but less so at stationary current. We then developed molecular models of dimeric wild-type C1C2 and N297D mutant channels in both open states and calculated the PMF profiles for Na + and Ca 2+ permeation through each protein using well-tempered/multiple-walker metadynamics. Results of these studies agree well with experimental measurements and demonstrate that the pore entrance on the extracellular side differs from original predictions and is actually located in a gap between helices I and II. Cation transport occurs via a relay mechanism where cations are passed between flexible carboxylate sidechains lining the full length of the pore by sidechain swinging, like a monkey swinging on vines. In the mutant channel, residue D297 enhances Ca 2+ permeability by mediating the handoff between the central and cytosolic binding sites via direct coordination and sidechain swinging. We also found that altered cation binding affinities at both the extracellular entrance and central binding sites underly the distinct transport properties of the low-conducting open state. This work significantly advances our understanding of ion selectivity and permeation in cation channelrhodopsins and provides the insights needed for successful development of new ion-selective optogenetic tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observations of ozone, acyl peroxy nitrates, and their precursors during summer 2019 at Carlsbad Caverns National Park, New Mexico

Carlsbad Caverns National Park (CAVE) is located in southeastern New Mexico and is adjacent to the Permian Basin, one of the most productive oil and natural gas (O&G) production regions in the United States. Since 2018, ozone (O 3 ) at CAVE has frequently exceeded the 70 ppbv 8-hour National Ambient Air Quality Standard. We examine the influence of regional emissions on O 3 formation using observations of O 3 , nitrogen oxides (NO x = NO + NO 2 ), a suite of volatile organic compounds (VOCs), peroxyacetyl nitrate (PAN), and peroxypropionyl nitrate (PPN). Elevated O 3 and its precursors are observed when the wind is from the southeast, the direction of the Permian Basin. We identify 13 days during the July 25 to September 5, 2019 study period when the maximum daily 8-hour average (MDA8) O 3 exceeded 65 ppbv; MDA8 O 3 exceeded 70 ppbv on 5 of these days. The results of a positive matrix factorization (PMF) analysis are used to identify and attribute source contributions of VOCs and NO x . On days when the winds are from the southeast, there are larger contributions from factors associated with primary O&G emissions; and, on high O 3 days, there is more contribution from factors associated with secondary photochemical processing of O&G emissions. The observed ratio of VOCs to NO x is consistently high throughout the study period, consistent with NO x -limited O 3 production. Finally, all high O 3 days coincide with elevated acyl peroxy nitrate abundances with PPN to PAN ratios > 0.15 ppbv ppbv -1 indicating that anthropogenic VOC precursors, and often alkanes specifically, dominate the photochemistry. Implications: The results above strongly indicate NO x -sensitive photochemistry at Carlsbad Caverns National Park indicating that reductions in NO x emissions should drive reductions in O 3 . However, the NO x -sensitivity is largely driven by emissions of NO x into a VOC-rich environment, and a high PPN:PAN ratio and its relationship to O 3 indicate substantial influence from alkanes in the regional photochemistry. Thus, simultaneous reductions in emissions of NO x and non-methane VOCs from the oil and gas sector should be considered for reducing O 3 at Carlsbad Caverns National Park. Reductions in non-methane VOCs will have the added benefit of reducing formation of other secondary pollutants and air toxics.

54 ENVIRONMENTAL SCIENCES↗

Dual-Biometric Human Identification Using Radar Deep Transfer Learning

Accurate human identification using radar has a variety of potential applications, such as surveillance, access control and security checkpoints. Nevertheless, radar-based human identification has been limited to a few motion-based biometrics that are solely reliant on micro-Doppler signatures. This paper proposes for the first time the use of combined radar-based heart sound and gait signals as biometrics for human identification. The proposed methodology starts by converting the extracted biometric signatures collected from 18 subjects to images, and then an image augmentation technique is applied and the deep transfer learning is used to classify each subject. A validation accuracy of 58.7% and 96% is reported for the heart sound and gait biometrics, respectively. Next, the identification results of the two biometrics are combined using the joint probability mass function (PMF) method to report a 98% identification accuracy. To the best of our knowledge, this is the highest reported in the literature to date. Lastly, the trained networks are tested in an actual scenario while being used in an office access control platform to identify different human subjects. We report an accuracy of 76.25%.

47 OTHER INSTRUMENTATION↗

Source apportionment of soot particles and aqueous-phase processing of black carbon coatings in an urban environment

Abstract. The impacts of soot particles on climate and human health depend on the concentration of black carbon (BC) as well as the thickness and composition of the coating material, i.e., organic and inorganic compounds internally mixed with BC. In this study, the size-resolved chemical composition of BC-containing aerosol was measured using a high-resolution soot particle aerosol mass spectrometer (SP-AMS) during wintertime in Fresno, California, a location influenced by abundant combustion emissions and frequent fog events. Concurrently, particle optical properties were measured to investigate the BC absorption enhancement. Positive matrix factorization (PMF) analysis was performed on the SP-AMS mass spectral measurements to explore the sources of soot particles and the atmospheric processes affecting the properties of BC coatings. The analysis revealed that residential woodburning and traffic are the dominant sources of soot particles. Alongside primary soot particles originating from biomass burning (BBOABC) and vehicles (HOABC) two distinct types of processed BC-containing aerosol were identified: fog-related oxidized organic aerosol (FOOABC) and winter-background OOABC (WOOABC). Both types of OOABC showed evidence of having undergone aqueous processing, albeit with differences. The concentration of FOOABC was substantially elevated during fog events, indicating the formation of aqueous secondary organic aerosol (aqSOA) within fog droplets. On the other hand, WOOABC was present at a relatively consistent concentration throughout the winter and was likely related to the formation of secondary organic aerosol (SOA) in both the gas phase and aerosol liquid water. By comparing the chemical properties and temporal variations in FOOABC and WOOABC, we gain insights into the key aging processes of BC aerosol. It was found that aqueous-phase reactions facilitated by fog droplets had a significant impact on the thickness and chemical composition of BC coatings, thereby affecting the light absorption and hygroscopic properties of soot particles. These findings underscore the important role of chemical reactions occurring within clouds and fogs and influencing the climate forcing of BC aerosol in the atmosphere.

54 ENVIRONMENTAL SCIENCES↗

Photoaging of phenolic secondary organic aerosol in the aqueous phase: evolution of chemical and optical properties and effects of oxidants

Abstract. While gas-phase reactions are well established to have significant impacts on the mass concentration, chemical composition, and optical properties of secondary organic aerosol (SOA), the aqueous-phase aging of SOA remains poorly understood. In this study, we performed a series of long-duration photochemical aging experiments to investigate the evolution of the composition and light absorption of the aqueous SOA (aqSOA) from guaiacyl acetone (GA), a semivolatile phenolic carbonyl that is common in biomass burning smoke. The aqSOA was produced from reactions of GA with hydroxyl radical (•OH-aqSOA) or a triplet excited state of organic carbon (3C∗-aqSOA) and was then photoaged in water under conditions that simulate sunlight exposure in northern California for up to 48 h. The effects of increasing aqueous-phase •OH or 3C∗ concentration on the photoaging of the aqSOA were also studied. High-resolution aerosol mass spectrometry (HR-AMS) and UV–Vis spectroscopy were utilized to characterize the composition and the light absorptivity of the aqSOA and to track their changes during aging. Compared to •OH-aqSOA, the 3C∗-aqSOA is produced more rapidly and shows less oxidation, a greater abundance of oligomers, and higher light absorption. Prolonged photoaging promotes fragmentation and the formation of more volatile and less light-absorbing products. More than half of the initial aqSOA mass is lost, and substantial photobleaching occurs after 10.5 h of prolonged aging under simulated sunlight illumination for 3C∗-aqSOA and 48 h for •OH-aqSOA. By performing positive matrix factorization (PMF) analysis of the combined HR-AMS and UV–Vis spectral data, we resolved three generations of aqSOA with distinctly different chemical and optical properties. The first-generation aqSOA shows significant oligomer formation and enhanced light absorption at 340–400 nm. The second-generation aqSOA is enriched in functionalized GA species and has the highest mass absorption coefficients in 300–500 nm, while the third-generation aqSOA contains more fragmented products and is the least light absorbing. These results suggest that intermediately aged phenolic aqSOA is more light absorbing than other generations, and that the light absorptivity of phenolic aqSOA results from a competition between brown carbon (BrC) formation and photobleaching, which is dependent on aging time. Although photoaging generally increases the oxidation of aqSOA, a slightly decreased O/C of the •OH-aqSOA is observed after 48 h of prolonged photoaging with additional •OH exposure. This is likely due to greater fragmentation and evaporation of highly oxidized compounds. Increased oxidant concentration accelerates the transformation of aqSOA and promotes the decay of BrC chromophores, leading to faster mass reduction and photobleaching. In addition, compared with •OH, photoaging by 3C∗ produces more low-volatility functionalized products, which counterbalances part of the aqSOA mass loss due to fragmentation and evaporation.

54 ENVIRONMENTAL SCIENCES↗

The sources and diurnal variations of submicron aerosols in a coastal–rural environment near Houston, US

Aerosol properties were characterized at a rural site southwest of Houston from May to September 2022 during the intensive operation periods (IOPs) of the Tracking Aerosol Convection Interactions ExpeRiment (TRACER). Backward trajectory analysis reveals three major air mass types: marine air mass from the Gulf, urban air mass influenced by urban emissions, and regional air mass. Marine aerosols typically show a bimodal size distribution and have the lowest particle number and mass concentrations of PM 1 (particulate matter with an aerodynamic diameter of less than 1 µm), while aerosols from air masses strongly influenced by urban emissions exhibit the highest concentrations. Organic aerosol (OA) accounts for more than 50 % of PM 1 for urban and regional air masses, whereas sulfate is comparable to OA in marine air masses. Positive matrix factorization (PMF) analysis of aerosol mass spectra identifies 6 OA factors: hydrocarbon-like OA (HOA), OA from the oxidation of monoterpenes (MT-SOA), OA from the reactive uptake of isoprene epoxydiols by acidic sulfate particles (isoprene-SOA), oxygenated OA arising from shipping emissions (shipping-OOA), and two oxygenated OA factors with high O : C ratios (OOA1 and OOA2). OOA2 has the highest O : C ratio and exhibits elevated mass concentration in the afternoon. Similar diurnal variation of highly oxidized OA factors was commonly observed in the Houston area during previous studies and attributed to the SOA formation by photochemistry and mixing from aloft. Here, using air mass backward trajectories and a 1-D box model, we show the diurnal trend of OOA2 mass concentration is instead driven by changes in air mass arriving at the rural site. The air mass changes are likely caused by the shift between land breezes and sea/bay breezes. Within the same air mass type (e.g., either urban or marine air mass), OOA2 mass concentration is largely independent of wind direction and shows essentially no diurnal variation, suggesting OOA2 is related to aged OA with minimal influence by local emissions. This study helps identify the major sources of OA in the Houston region and highlights the impacts of both atmospheric chemistry and meteorology on aerosol properties in the coastal–rural environment.

54 ENVIRONMENTAL SCIENCES↗

Documenting the Development of Software

Some routine supervisory functions performed automatically. Program Management Facility (PMF) computer program integrated software-development and control system. Applicable to large software systems involving as many as several hundred programmers and one million lines of codes, it ensures timely and orderly planning, development, implementation, and documentation of software. Designed as support tool. Has many features providing efficient processing and utilization of space for development programmer. Incorporates security system to prevent improper maintenance. Provides full set of cross-referenced reports and supervisory functions for detailed management information. Written in assembler. IBM program TSO required.

Source record↗

Performance evaluation of fault-tolerant systems with application to the IUS

A new method for quantitatively evaluating the performance of fault-tolerant systems is developed and applied to an example. The method assumes that the random failure and diagnostic decision behavior of the system can be modeled by a finite state Markov process. A performance value must be assigned to each of the states of the model. The method then generates the moments of the probability mass function of the cumulative performance and uses these to generate a maximum entropy approximation to the performance PMF. Some computational considerations are discussed. The method is applied to a typical mission for the Inertial Upper Stage to examine the attitude accuracy performance of the inertial system.

Missana, J.-O.↗

Performance of Polarimetric Processing Techniques using NAWC P-3 SAR Imagery

The use of synthetic aperture radar (SAR) polarimetric processing for enhancing the detection, classification, and/or identification of scene scattering features is described. This paper describes and compares the results obtained from applying the polarimetric techniques that have been developed and/or advanced by researchers at MIT Lincoln Laboratory, and basic polarimetric match filter (PMF) techniques that have been modified to treat distributed scatterers. The paper describes the individual polarimetric processing techniques and the formulation used fro their application to polarimetric imagery obtained from the NAWC P-3 SAR. In all cases, the polarimetric techniques have been applied to enhance the detection of distributed scatterers in clutter The emphasis arises from considering most complex scatterers of interest (either man made or natural) as distributed scatterers consisting of multiple scattering centers, and many modern polarimetric radar systems have the resolution performance to resolve the multiple scattering centers. Furthermore, the individual scattering centers of a distributed target can often exhibit different polarimetric scattering characteristics, and consequently do not respond favorably to polarimetric processing techniques derived for individual point scatterers. The treatment of distributed scatterers also includes concepts for tuning the polarimetric ensemble response of individual scattering centers.

Teti, J. G., Jr.↗

Convective Melting of Particles in Flow Under Microgravity Conditions

Study of melting of dispersed or packed solid particles in a fluid under gravity and microgravity conditions provides benchmark information for many engineering applications such as material processing, environmental assessment and protection and space fire protection. During such processes, packed or dispersed solid particles are interacting with fluid flow at above-melting temperatures. By unmasking the buoyancy effects in coupled flow, phase change and heat transport phenomena, a better understanding of melting rate in non-thermal equilibrium, convective conditions can be studied. A series of flight experiments were conducted onboard the NASA KC-135 Microgravity Research Airplane. The Particle Melting in Plow (PMF) module was designed to allow flow through the initially packed ice particles at controlled temperature and velocity. To achieve this, a close-loop flow system was designed. Video images were taken to record the visualization of the melting process, from which a time variation of packed particle thickness distribution at different times can be obtained by the image analysis method. The fluid temperature distribution within the melting zone is measured by thermocouples. An infrared camera was mounted from the top of the test section to record the ice-water thermal images at a given location. The results from thermal images yield local temperature variation between melting solid and liquid and local Stephan number. Typical results for a number of cases are presented. The mathematical model, describing mass, energy, and momentum balance equations for the liquid and solid phases, is presented. It is found that melting rate is influenced mainly by the ratio of Reynolds number (based on the initial particle diameter) to the Froud number, and Stephan number. At the absence of gravity, Froud number approaches zero, Reynolds number and Stephan number become dominant factors governing the melting rate. The numerically determined results are compared with the experimental ones. It is found that the discrepancy between the predicted and measured melting rate is largely due to the inaccuracy in the constitutive equations for effective thermal physical properties, such as effective thermal conductivity and diffusivity, and transport properties, such as particle interaction coefficient, and local heat transfer coefficient of particles.

Stewart, C.↗

Small Launch Vehicle Trade Space Definition: Development of a Zero Level Mass Estimation Tool with Trajectory Validation

Recent high level interest in the capability of small launch vehicles has placed significant demand on determining the trade space these vehicles occupy. This has led to the development of a zero level analysis tool that can quickly determine the minimum expected vehicle gross liftoff weight (GLOW) in terms of vehicle stage specific impulse (Isp) and propellant mass fraction (pmf) for any given payload value. Utilizing an extensive background in Earth to orbit trajectory experience a total necessary delta v the vehicle must achieve can be estimated including relevant loss terms. This foresight into expected losses allows for more specific assumptions relating to the initial estimates of thrust to weight values for each stage. This tool was further validated against a trajectory model, in this case the Program to Optimize Simulated Trajectories (POST), to determine if the initial sizing delta v was adequate to meet payload expectations. Presented here is a description of how the tool is setup and the approach the analyst must take when using the tool. Also, expected outputs which are dependent on the type of small launch vehicle being sized will be displayed. The method of validation will be discussed as well as where the sizing tool fits into the vehicle design process.

Waters, Eric D.↗

Probabilistic Modeling of a Three-Stage Human Landing System Architecture

Space Policy Directive-1 has led to NASA partnerships with commercial entities on procurement which includes the development of the Human Landing System (HLS) [1]. With the goal of delivering human crew to the lunar surface by 2024, system uncertainties become an important obstacle to the maturation of multiple new, driving technologies and mission concepts of the HLS program. As unmitigated uncertainties have previously led to failed development programs, these risks and their impacts must be understood and handled to ensure program success [2]. Sources of uncertainty include novel engine designs and configurations, increased reliance on cryogenic fluid management(CFM), and refueling technologies—which propagate as high-level performance metrics such as overall propellant mass and engine performance. Also, the occurrence of operational uncertainties—e.g. launch conditions or need to abort during the mission—can cause cascading effects on the rest of the mission that are difficult to definitively quantify, and are outside the scope of control. These concrete examples and other occurrences can be categorized as either epistemic or aleatory uncertainties.Epistemic uncertainty arises due to a lack of knowledge and can be alleviated with design and program maturation. Aleatory uncertainty is due to the inherent randomness of the system and cannot be directly reduced, unlike epistemic uncertainty. Robust design and probabilistic methods can compensate for aleatory effects. A taxonomy of uncertainty is referred to for this work [3]. In this paper, a probabilistic methodology to handle uncertainties has been demonstrated on a three-element HLS concept [1, 4], which allows tracking of current best estimates of the concept and assessment of concept design robustness against uncertainties. A sample case has been completed for this abstract, and an expansion on the methodology will be included in the final paper. This methodology has two key parts: first, the creation of a dynamic architecture model of a three-element HLS concept; and second, its use with surrogate modeling and range estimating techniques to capture and propagate uncertainties. This abstract will cover the basics of the approach used, and further details and justifications will be in the final paper.The mission profile associated with this three-element concept (Fig 1) was modeled as a set of mission events that facilitated mass changes, idles, or spacecraft maneuvers. The mission profile scope starts with each element’s NRHO orbit insertion and aggregation and ends at post-sortie rendezvous with Orion. More detail on the mission profile will be in the final paper. The DYnamic Rocket EQuation Tool (DYREQT), a space systems synthesis and sizing framework used by NASA, was used as the physics framework to model the HLS architecture for applying the probabilistic methodology [5, 6]. Specifically, a parametric representation of the lander, ascent, and transfer elements and the mission profile of each element was established, with vehicle and mission parameters available as inputs to allow for a dynamic model. Each vehicle stage was modeled with high-level performance metrics, using Isp and propellant mass fraction (PMF) to remain parametric. For the probabilistic analysis, uncertainties of interest within the HLS concept were enumerated and represented as parameters within the DYREQT model as inputs for vehicle stages or mission profile events. These parameters were frozen at their nominal values for the purposes of baselining architecture performance and sizing the vehicle appropriately based on reference documentation [1]. Range estimating—a probabilistic method that combines Monte Carlo sampling, focus on critical parameters, and heuristics to assess risk and opportunities—is traditionally used with Mass Equipment Lists (MELs), but has been adapted with operational parameters as well as vehicle parameters in theDYREQT model to capture mission uncertainty alongside vehicle uncertainty [7, 3]. This method was selected due to its application and insight on a system from a bottom-up perspective, independence from historical rules of thumb, and ability to generate sensitivities based on design decisions and uncertainties. As a sample case for the abstract, the boiloff rates of the vehicle elements and the loiter times during the mission (simulating launch time variations and changing window of opportunities) were used with range estimating to provide preliminary results. To perform the range estimation portion of this methodology (depicted in Fig. 3, further details in final paper), the DYREQT model was sampled using a Design of Experiments (DoE) to efficiently explore the architecture design space with respect to the sample set of uncertainty parameters; 5,000 cases via Latin Hypercube Sampling were computed on the DYREQT architecture model. Then, the results were used to create surrogate models, multivariate regressions that can visualize hypercube trends in the design space, of the architecture with respect to the uncertainty parameters. Range estimating was applied to the surrogates instead of the actual models, which saves computational expense due to the bulk of cases needed for the Monte Carlo simulation as part of range estimating. Uncertainty parameters were sampled independently from triangular distributions using the DoE ranges as ‘min’ and ‘max’, and the nominal value as ‘most likely’. Based engineering intuition, some uncertainty parameters are correlated—e.g. if the main propellant has a high boil-off rate, the oxidizer should follow suit as both are related to CFM technology.While a Monte Carlo simulation samples all inputs as independent, the results would show model correlations; thus, it is efficient to sample the inputs as correlated. Using a correlation matrix constructed for the uncertainty parameters, previously independent samples were transformed to perform a Correlated Monte Carlo. A table for the DoE ranges and probability distribution parameters is shown in Table 1, and more details on Correlated Monte Carlo Simulations will be discussed in the final paper. The model’s resulting DoE showed that multivariate polynomial equations fit via least squares method captured its behavior accurately for the sample case. For the Correlated Monte Carlo Simulation, a positive correlation between fuel and oxidizer boiloff rates was used as a demonstration. 10,000 cases were computed with the surrogates and the launched masses for each vehicle element was collated. The results can be displayed in a probability density function (PDF), showing the impact of the uncertainty parameters chosen. Integrating the PDFs will yield a cumulative distribution function (CDF) that shows the cumulative probability of a given value on the x-axis. For the sample case, the elements’ launch mass margin was calculated and represented in as CDFs, as a demonstrated representation of figures of merit for the HLS concept. For the lander and ascent elements, the NRHO mass insertion limit is 16t; the transfer element has a limit of 30t [1]. It can be seen with Figure 2 that this probabilistic methodology can provide insight into mass margin with respect to the uncertainties being modeled. Currently, the results show that the lander (descent) vehicle element has the most restrictive design space; it is the only element to show a 10% probability of negative margin. Further analysis on the Monte Carlo results will show sensitivities for driving constraints and parameters for architecture feasibility, which can lead to establishing potential mission rules.The combination of range estimating with a parametric architecture model for HLS demonstrated the capability of this probabilistic methodology in a sample case. As the HLS development progresses, this methodology has the potential for keeping current best estimates of architecture performance for awarded concepts due to the flexibility in DYREQT’s modeling framework and its parametric nature. Concept maturation and increased epistemic knowledge can be injected into the model probabilistic modeling, and thus continue to track probability of mission success.

Stephanie Y Zhu↗

Test for Reconditioning RA Waste with Simulated Bitumen and Concrete in a 1,2 MW Plasma Test Facility - 20092

The operation and maintenance of nuclear power plants, the non nuclear fuel cycle, etc generate low-level radioactive waste which, along with the historical radioactive waste from past nuclear activities, needs to be treated and stored, awaiting final disposal. Plasma technology offers a very effective way of treating this waste with a high volume reduction factor (VRF), free from organics, liquids and moisture, and meets without a doubt the acceptance criteria for safe storage and disposal. By means of a plasma beam of approximately 5000 deg. C, the inorganic materials are melted into a glassy slag, containing most of the radioactive isotopes while the organic material is gasified, oxidized and purified in an off-gas cleaning system. First the paper describes the new full-scale Plasma Melting Facility (PMF) at the Kozloduy Nuclear Power Plant in Bulgaria which was taken in nuclear operation In May 2018. The plant has a capacity of 250 tons per year and the maximum contact dose rates of the incoming waste is 2 mSv/h. Different mixtures of radioactive waste packed in 200 l drums were successfully treated resulting in a glassy slag free from liquids and organic material with an important volume reduction factor (VRF). The Project was co-financed through a grant by Kozloduy International Decommissioning fund (KIDSF) administrated by the EBRD through Bulgarian national funding. Plasma is a suitable technology for treatment of problematic waste or even reconditioning waste so Belgoprocess was contracted to do plasma tests with simulated conditioned waste types. One can do tests on a laboratory scale on smaller samples and torch capacities of e.g. 50 kW but Belgoprocess wanted to do more realistic and reliable tests. So Belgoprocess contracted Phoenix Solutions Co who has a full-scope test facility equipped with a 1200 kW plasma torch for full-scope treatment of simulated conditioned waste. For a first confidential contract simulated 200 l (55 gallon) bitumen drums were treated. The drums contained different pucks of compacted waste such as rags, used filters, granulates, etc. The pucks were stacked in the 200 l drums and subsequently embedded with bitumen. A total of 6 drums were treated in the plasma facility. For a second contract simulated homogeneous 200 l (55 gallon) concrete drums with on the one hand concentrates and on the other hand spent resins were selected. A total of 6 drums with concrete and spent resins were treated and melted in the plasma testing facility. The paper describe the test facility, volume reduction factor (VRF) of different waste streams and most important parameters. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

From quantitative trait loci towards mechanisms: Linkage Integration Hypothesis Testing (LIgHT) sheds light on the mechanisms of genetically modulated stress tolerance

The goal of this work is to assess the mechanistic bases of natural genetic variations in plant responses of photosynthesis to stress. To achieve this goal, we devised the Linkage Integration Hypothesis Testing (LIgHT) approach, comparing chromosomal locations of quantitative trait loci (QTLs) for multiple phenotypes to distinguish between hypothetical mechanisms. As a use case, we explored genetic variations in photosynthesis-related processes under chilling stress in recombinant inbred lines of cowpea ( Vigna unguiculata L. Walp.). We focused on photosynthesis-related parameters measurable in high throughput and indicative of proposed chilling responses, including the states of PSI and PSII, photoprotective non-photochemical quenching, PSII photodamage, and nyctinastic leaf movements (NLMs). The patterns of QTL linkages indicated that chilling stress tolerance is genetically controlled by avoiding PSII photodamage rather than PSI damage or NLMs. This model was validated in a separate experiment measuring the rates of PSII photodamage and repair. Additional linkages suggest that chilling-induced damage to PSII is controlled by the thylakoid proton motive force and redox state of PSII. This regulation appears to be modulated by thylakoid fatty acid composition, previously associated with the same genetic loci and now supported by broader mechanistic evidence. We propose that the LIgHT approach can be broadly applied to test mechanisms underlying genetic variations.

MultispeQ↗

Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy

Portlandite [Ca(OH) 2 ] is a potentially dominant solid phase in the high pH fluids expected within the cementitious engineered barriers of Geological Disposal Facilities (GDF). This study combined X-ray Absorption Spectroscopy with computational modelling in order to provide atomic-scale data which improves our understanding of how a critically important radionuclide (U) will be adsorbed onto this phase under conditions relevant to a GDF environment. Such data are fundamental for predicting radionuclide mass transfer. Surface coordination chemistry and speciation of uranium with portlandite [Ca(OH) 2 ] under alkaline groundwater conditions (ca. pH 12) were determined by both in situ and ex situ grazing incidence extended X-ray absorption fine structure analysis (EXAFS) and by computational modelling at the atomic level. Free energies of sorption of aqueous uranyl hydroxides, [UO 2 (OH) n ] 2–n (n = 0–5) with the (001), (100) and (203) or (101) surfaces of portlandite are predicted from the potential of mean force using classical molecular umbrella sampling simulation methods and the structural interactions are further explored using fully periodic density functional theory computations. Although uranyl is predicted to only weakly adsorb to the (001) and (100) clean surfaces, there should be significantly stronger interactions with the (203/101) surface or at hydroxyl vacancies, both prevalent under groundwater conditions. The uranyl surface complex is typically found to include four equatorially coordinated hydroxyl ligands, forming an inner-sphere sorbate by direct interaction of a uranyl oxygen with surface calcium ions in both the (001) and (203/101) cases. In contrast, on the (100) surface, uranyl is sorbed with its axis more parallel to the surface plane. The EXAFS data are largely consistent with a surface structural layer or film similar to calcium uranate, but also show distinct uranyl characteristics, with the uranyl ion exhibiting the classic dioxygenyl oxygens at 1.8 Å and between four and five equatorial oxygen atoms at distances between 2.28 and 2.35 Å from the central U absorber. These experimental data are wholly consistent with the adsorbate configuration predicted by the computational models. These findings suggest that, under the strongly alkaline conditions of a cementitious backfill engineered barrier, there would be significant uptake of uranyl by portlandite to inhibit the mobility of U(VI) from the near field of a geological disposal facility.

36 MATERIALS SCIENCE↗