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Quantitative comparison between PGNAA measurements and MCNP calculations in view of the characterization of radioactive wastes in Germany and France

The Forschungszentrum Juelich GmbH (FZJ), together with the Aachen University Rheinisch-Westfaelische Technische Hochschule (RWTH) and the French Alternative Energies and Atomic Energy Commission (CEA Cadarache) are involved in a cooperation aiming at characterizing toxic and reactive elements in radioactive waste packages by means of Prompt Gamma Neutron Activation Analysis (PGNAA). The French and German waste management agencies have indeed defined acceptability limits concerning these elements in view of their projected geological repositories. A first measurement campaign was performed in the new Prompt Gamma Neutron Activation Analysis (PGNAA) facility called MEDINA, at FZJ, to assess the capture gamma-ray signatures of some elements of interest in large samples up to waste drums with a volume of 200 liter. MEDINA is the acronym for Multi Element Detection based on Instrumental Neutron Activation. This paper presents MCNP calculations of the MEDINA facility and quantitative comparison between measurement and simulation. Passive gamma-ray spectra acquired with a high purity germanium detector and calibration sources are used to qualify the numerical model of the crystal. Active PGNAA spectra of a sodium chloride sample measured with MEDINA then allow for qualifying the global numerical model of the measurement cell. Chlorine indeed constitutes a usual reference with reliable capture gamma-ray production data. The goal is to characterize the entire simulation protocol (geometrical model, nuclear data, and postprocessing tools) which will be used for current measurement interpretation, extrapolation of the performances to other types of waste packages or other applications, as well as for the study of future PGNAA facilities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Wave propagation speeds and source term influences in single and integral porosity shallow water equations

In urban flood modeling, so-called porosity shallow water equations (PSWEs), which conceptually account for unresolved structures, e.g., buildings, are a promising approach to addressing high CPU times associated with state-of-the-art explicit numerical methods. The PSWE can be formulated with a single porosity term, referred to as the single porosity shallow water model (SP model), which accounts for both the reduced storage in the cell and the reduced conveyance, or with two porosity terms: one accounting for the reduced storage in the cell and another accounting for the reduced conveyance. The latter form is referred to as an integral or anisotropic porosity shallow water model (AP model). The aim of this study was to analyze the differences in wave propagation speeds of the SP model and the AP model and the implications of numerical model results. First, augmented Roe-type solutions were used to assess the influence of the source terms appearing in both models. It is shown that different source terms have different influences on the stability of the models. Second, four computational test cases were presented and the numerical models were compared. It is observed in the eigenvalue-based analysis as well as in the computational test cases that the models converge if the conveyance porosity in the AP model is close to the storage porosity. If the porosity values differ significantly, the AP model yields different wave propagation speeds and numerical fluxes from those of the BP model. In this study, the ratio between the conveyance and storage porosities was determined to be the most significant parameter.

58 GEOSCIENCES↗

Predicting encapsulant delamination in photovoltaic modules bridging photochemical reaction kinetics and fracture mechanics

Abstract Photovoltaic (PV) modules are subjected to environmental stressors (UV exposure, temperature, and humidity) that cause degradation within the encapsulant and its interfaces with adjacent glass and cell substrates. To save experimental time and to enable long‐term assessment with intensive degradation only taking place after many years, the development of predictive models is indispensable. Previous works have modeled the delamination of the ethylene vinyl acetate (EVA) encapsulant/glass and encapsulant/cell interfaces under field aging conditions with fundamental photochemical degradation reactions that lead to molecular scission and loss of interfacial adhesion, characterized by the fracture resistance, G c . However, these models were fundamentally limited in that the following aspects were not incorporated: (i) molecular crosslinking in the field, (ii) synergistic autocatalytic interactions of degradation mechanisms, (iii) connection between degraded encapsulant structure and its mechanical properties, and (iv) rigorous treatment of the plasticity contribution to G c with finite element models. Here, we present a time‐dependent multiscale model that addresses these limitations and is applicable to a wide range of encapsulants and interfaces. For the reference EVA encapsulant and its interfaces with the glass and cell, the presented model predicts an initial rise in G c in the first 3 years of field aging from crosslinking, then a subsequent sharp decline from degradation mechanisms. We used nanoindentation to measure the changes in EVA mechanical properties over exposure time to tune the model parameters. The model predictions of G c and mechanical properties match with experimental data and show an improvement compared to previous models. The model can even predict switches in failure interfaces, such as the observed EVA/cell to EVA/glass transition. We also conducted a sensitivity analysis study by varying the degradation and crosslinking kinetic parameters to demonstrate their effects on G c . Model extensions to polyolefin elastomer‐ and silicone‐encapsulants and their interfaces are also demonstrated.

Liu, Kuan↗

Apparent Increasing Lithium Diffusion Coefficient with Applied Current in Graphite

In this study, we assert that the apparent lithium diffusion coefficient in graphite active particles in the negative electrodes of lithium-ion cells increases appreciably with the intercalation rate. This assertion is based on an electrochemical model analysis of a wide range of electrochemical micro-reference electrode full cell studies on a coated natural graphite and other literature results. Although the mechanism for this increase is a subject of further investigation, the results of our study suggest that the lithium transport in the graphite does not limit the maximum attainable charging rate in typical lithium-ion cells for electric vehicles.

25 ENERGY STORAGE↗

SU-E-T-47: Application of the Repair-Misrepair-Fixation RBE Model to Describe the Results of High Resolution Proton Irradiation Cell Survival Experiments

Purpose: To develop a system to rapidly and accurately calculate RBE with the repair-misrepair-fixation (RMF) model for proton therapy data sets and to evaluate its effectiveness in modeling RBE for cell survival experiments performed with the H460 cell line for a range of proton LET. Methods: A system for using the Monte Carlo Damage Simulation (MCDS) software with high performance computing was developed. Input for the MCDS software for a range of proton energies in increments of 0.1 MeV was generated and simulated. The output data were then used to determine doseaveraged quantities for the RMF model based on equivalently binned proton energy spectra. The method was applied to calculate RBE at 50% survival for experimental cell survival data. Experimental data were obtained using a system which allowed for the accumulation of cell survival data at known values of dose-averaged proton LETs at a range of doses. RBE was calculated based directly on a Cs-137 reference experiment and, additionally, according to fitted values of the θ and κ terms of the RMF model. Results: Dose-averaged RMF model quantities were calculated using the HPC system. Compared to experimental RBE determined using a Cs-137 irradiation as a reference, the RBE from the model differed by at most 49%. RBE based on the fitted values of θ and κ differed by at most 18% for the highest LET. Conclusion: A system for rapidly generating data necessary to calculate RBE with the RMF model has been developed. For the H460 cell line, the RMF model could not reproduce the experimentally determined RBE based solely on the photon reference data. Fitting of the θ and κ terms of the RMF model indicates that their values increase for proton LET exceeding approximately 10 keV/µm. NIH Program Project Grant P01CA021239.

60 APPLIED LIFE SCIENCES↗

Primary transcripts: From the discovery of RNA processing to current concepts of gene expression ‐ Review

The main purpose of this review is to recall for investigators - and in particular students -, some of the early data and concepts in molecular genetics and biology that are rarely cited in the current literature and are thus invariably overlooked. There is a growing tendency among editors and reviewers to consider that only data produced in the last 10–20 years or so are pertinent. However this is not the case. In exact science, sound data and lucid interpretation never become obsolete, and even if forgotten, will resurface sooner or later. In the field of gene expression, covered in the present review, recent post-genomic data have indeed confirmed many of the earlier results and concepts developed in the mid-seventies, well before the start of the recombinant DNA revolution. Human brains and even the most powerful computers, have difficulty in handling and making sense of the overwhelming flow of data generated by recent high-throughput technologies. This was easier when low throughput, more integrative methods based on biochemistry and microscopy dominated biological research. Nowadays, the need for organising concepts is ever more important, otherwise the mass of available data can generate only {sup b}uilding ruins{sup }- the bricks without an architect. Concepts such as pervasive transcription of genomes, large genomic domains, full domain transcripts (FDTs) up to 100 kb long, the prevalence of post-transcriptional events in regulating eukaryotic gene expression, and the 3D-genome architecture, were all developed and discussed before 1990, and are only now coming back into vogue. Thus, to review the impact of earlier concepts on later developments in the field, I will confront former and current data and ideas, including a discussion of old and new methods. Whenever useful, I shall first briefly report post-genomic developments before addressing former results and interpretations. Equally important, some of the terms often used sloppily in scientific discussions will be clearly defined. As a basis for the ensuing discussion, some of the issues and facts related to eukaryotic gene expression will first be introduced. In chapter 2 the evolution in perception of biology over the last 60 years and the impact of the recombinant DNA revolution will be considered. Then, in chapter 3 data and theory concerning the genome, gene expression and genetics will be reviewed. The experimental and theoretical definition of the gene will be discussed before considering the 3 different types of genetic information - the {sup T}riad{sup }- and the importance of post-transcriptional regulation of gene expression in the light of the recent finding that 90% of genomic DNA seems to be transcribed. Some previous attempts to provide a conceptual framework for these observations will be recalled, in particular the {sup C}ascade Regulation Hypothesis{sup }(CRH) developed in 1967–85, and the {sup G}ene and Genon{sup }concept proposed in 2007. A knowledge of the size of primary transcripts is of prime importance, both for experimental and theoretical reasons, since these molecules represent the primary units of the {sup R}NA genome{sup }on which most of the post-transcriptional regulation of gene expression occurs. In chapter 4, I will first discuss some current post-genomic topics before summarising the discovery of the high Mr-RNA transcripts, and the investigation of their processing spanning the last 50 years. Since even today, a consensus concerning the real form of primary transcripts in eukaryotic cells has not yet been reached, I will refer to the viral and specialized cellular models which helped early on to understand the mechanisms of RNA processing and differential splicing which operate in cells and tissues. As a well-studied example of expression and regulation of a specific cellular gene in relation to differentiation and pathology, I will discuss the early and recent work on expression of the globin genes in nucleated avian erythroblasts. An important concept is that the primary transcript not only embodies protein-coding information and regulation of its expression, but also the 3D-structure of the genomic DNA from which it was derived. The wealth of recent post-genomic data published in this field emphasises the importance of a fundamental principle of genome organisation and expression that has been overlooked for years even though it was already discussed in the 1970–80ties. These issues are addressed in chapter 5 which focuses on the involvement of the nuclear matrix and nuclear architecture in DNA and RNA biology. This section will make reference to the Unified Matrix Hypothesis (UMH), which was the first molecular model of the 3D organisation of DNA and RNA. The chapter on the {sup R}NA-genome and peripheral memories{sup }discusses experimental data on the ribonucleoprotein complexes containing pre-mRNA (pre-mRNPs) and mRNA (mRNPs) which are organised in nuclear and cytoplasmic spaces respectively. Finally, {sup O}utlook {sup }will enumerate currently unresolved questions in the field, and will propose some ideas that may encourage further investigation, and comprehension of available experimental data still in need of interpretation. In chapter 8, some propositions and paradigms basic to the authors own analysis are discussed. {sup I}n conclusion{sup }the raison d'être of this review is recalled and positioned within the overall framework of scientific endeavour.

60 APPLIED LIFE SCIENCES↗

Learning perturbation-inducible cell states from observability analysis of transcriptome dynamics

Abstract A major challenge in biotechnology and biomanufacturing is the identification of a set of biomarkers for perturbations and metabolites of interest. Here, we develop a data-driven, transcriptome-wide approach to rank perturbation-inducible genes from time-series RNA sequencing data for the discovery of analyte-responsive promoters. This provides a set of biomarkers that act as a proxy for the transcriptional state referred to as cell state. We construct low-dimensional models of gene expression dynamics and rank genes by their ability to capture the perturbation-specific cell state using a novel observability analysis. Using this ranking, we extract 15 analyte-responsive promoters for the organophosphate malathion in the underutilized host organism Pseudomonas fluorescens SBW25. We develop synthetic genetic reporters from each analyte-responsive promoter and characterize their response to malathion. Furthermore, we enhance malathion reporting through the aggregation of the response of individual reporters with a synthetic consortium approach, and we exemplify the library’s ability to be useful outside the lab by detecting malathion in the environment. The engineered host cell, a living malathion sensor, can be optimized for use in environmental diagnostics while the developed machine learning tool can be applied to discover perturbation-inducible gene expression systems in the compendium of host organisms.

59 BASIC BIOLOGICAL SCIENCES↗

SU-F-T-124: Radiation Biological Equivalent Presentations OfLEM-1 and MKM Approaches in the Carbon-Ion Radiotherapy

Purpose: To study the correlations of the radiation biological equivalent doses (BED) along depth and lateral distance between LEM-1 and MKM approaches. Methods: In NIRS-MKM (Microdosimetric Kinetic Model) approach, the prescribed BED, referred as C-Eq, doses aims to present the relative biological effectiveness (RBE) for different energies of carbon-ions on a fixed 10% survival value of HCG cell with respect to convention X-ray. Instead of a fixed 10% survival, the BED doses of LEM-1 (Local Effect Model) approach, referred as X-Eq, aims to present the RBE over the whole survival curve of chordoma-like cell with alpha/beta ratio of 2.0. The relationship of physical doses as a function of C-Eq and X-Eq doses were investigated along depth and lateral distance for various sizes of cubic targets in water irradiated by carbon-ions. Results: At the center of each cubic target, the trends between physical and C-Eq or X-Eq doses can be described by a linear and 2nd order polynomial functions, respectively. Using fit functions can then calculate a scaling factor between C-Eq and X-Eq doses to have similar physical doses. With equalized C-Eq and X-Eq doses at the depth of target center, over- and under-estimated X-Eq to C-Eq are seen for depths before and after the target center, respectively. Near the distal edge along depth, sharp rising of RBE value is observed for X-Eq, but sharp dropping of RBE value is observed for C-Eq. For lateral locations near and just outside 50% dose level, sharp raising of RBE value is also seen for X-Eq, while only minor increasing with fast dropping for C-Eq. Conclusion: An analytical function to model the differences between the CEq and X-Eq doses along depth and lateral distance need to further investigated to explain varied clinic outcome of specific cancers using two different approaches to calculated BED doses.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Comparable Senescence Induction in Three-dimensional Human Cartilage Model by Exposure to Therapeutic Doses of X-rays or C-ions

Purpose: Particle therapy using carbon ions (C-ions) has been successfully used in the treatment of tumors resistant to conventional radiation therapy. However, the potential side effects to healthy cartilage exposed to lower linear energy transfer (LET) ions in the beam track before the tumor have not been evaluated. The aim of the present study was to assess the extent of damage after C-ion irradiation in a 3-dimensional (3D) cartilage model close to human homeostasis. Methods and Materials: Primary human articular chondrocytes from a healthy donor were cultured in a collagen scaffold to construct a physioxic 3D cartilage model. A 2-dimensional (2D) culture was used as a reference. The cells were irradiated with a single dose of a monoenergetic C-ion beam with a LET of approximatively 30 keV/μm. This LET corresponds to the entrance channel of C-ions in the shallow healthy tissues before the spread-out Bragg peak (∼100 keV/μm) during hadron therapy protocols. The same dose of X-rays was used as a reference. Survival, cell death, and senescence assays were performed. Results: As expected, in the 2D culture, C-ions were more efficient than X-rays in reducing cell survival with a relative biological effectiveness of 2.6. This correlated with stronger radiation-induced senescence (two-fold) but not with higher cell death induction. This differential effect was not reflected in the 3D culture. Both ionizing radiation types induced a comparable rate of senescence induction in the 3D model. Conclusions: The greater biological effectiveness of C-ions compared with low LET radiation when evaluated in treatment planning systems might be misevaluated using 2D culture experiments. Radiation-induced senescence is an important factor of potential cartilage attrition. The present data should encourage the scientific community to use relevant models and beams to improve the use of charged particles with better safety for patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Computational Fluid Dynamics Simulation of Gasoline Compression Ignition

Gasoline compression ignition (GCI) is a low temperature combustion (LTC) concept that has been gaining increasing interest over the recent years owing to its potential to achieve diesel-like thermal efficiencies with significantly reduced engine-out nitrogen oxides (NOx) and soot emissions compared to diesel engines. In this work, closed-cycle computational fluid dynamics (CFD) simulations are performed of this combustion mode using a sector mesh in an effort to understand effects of model settings on simulation results. One goal of this work is to provide recommendations for grid resolution, combustion model, chemical kinetic mechanism, and turbulence model to accurately capture experimental combustion characteristics. Grid resolutions ranging from 0.7 mm to 0.1 mm minimum cell sizes were evaluated in conjunction with both Reynolds averaged Navier-Stokes (RANS) and Large Eddy Simulation (LES) based turbulence models. Solution of chemical kinetics using the multi-zone approach is evaluated against the detailed approach of solving chemistry in every cell. The relatively small primary reference fuel (PRF) mechanism (48 species) used in this study is also evaluated against a larger 312-species gasoline mechanism. Based on these studies the following model settings are chosen keeping in mind both accuracy and computation costs – 0.175 mm minimum cell size grid, RANS turbulence model, 48-species PRF mechanism, and multi-zone chemistry solution with bin limits of 5 K in temperature and 0.05 in equivalence ratio. With these settings, the performance of the CFD model is evaluated against experimental results corresponding to a low load start of injection (SOI) timing sweep. The model is then exercised to investigate the effect of SOI on combustion phasing with constant intake valve closing (IVC) conditions and fueling over a range of SOI timings to isolate the impact of SOI on charge preparation and ignition. Simulation results indicate that there is an optimum SOI timing, in this case -30?aTDC (after top dead center), which results in the most stable combustion. Advancing injection with respect to this point leads to significant fuel mass burning in the colder squish region, leading to retarded phasing and ultimately misfire for SOI timings earlier than -42?aTDC. On the other hand, retarding injection beyond this optimum timing results in reduced residence time available for gasoline ignition kinetics, and also leads to retarded phasing, with misfire at SOI timings later than -15?aTDC.

Energy conversion↗

Measurements of Six-Junction Concentrator Solar Cells

Accurate measurements of six-junction inverted metamorphic concentrator solar cells under AM1.5 direct spectrum are obtained by adjusting the spectrum of a tunable high-intensity solar simulator with custom mirrors. Isotype reference cells and broadband InGaAs QE calibration cells were developed for accurate measurements. Modeling and varying the illumination show that an unavoidable 15% - 17% overillumination on the sixth junction does not result in significant error of these 6J IMM devices. Spectrally adjusted flash measurements are independently confirmed by NREL's Cell and Module Performance team. Concentration measurements of a 6J IMM solar cell resulted in 47.1 ± 3.2% (absolute) efficiency at 143 suns.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Complex Bend II

We present a new optics solution for the Complex Bend, which offers to substantially reduce the device length by removing the dipole poles. The bending is now realized by shifting the quadrupole poles along the horizontal axis. The ring optics can be stable if a specific condition on the relationship between the shifts of focusing and defocusing poles is satisfied. This condition is described in Section 2 of this Tech note. Section 1 describes general analysis of beam transport in a shifted quadrupole. Section 3 presents a set of parameters for such a ring, assuming that a single cell of the Complex Bend consists of 2 Combined Function dipoles. Section 4 describes more realistic model of a single cell constructed with two quadrupoles shifted off their reference trajectory. Section 5 is dedicated to calculations of synchrotron radiation from Complex Bend poles. Throughout this preprint we will call the QF-D-B-D-QD-D-B-D version as Complex Bend I (CBI) and the QF-D-QD-D version as Complex Bend II (CBII).

36 MATERIALS SCIENCE↗

Spatial Stochastic Dynamics Enable Robust Cell Polarization

Although cell polarity is an essential feature of living cells, it is far from being well-understood. Using a combination of computational modeling and biological experiments we closely examine an important prototype of cell polarity: the pheromone-induced formation of the yeast polarisome. Focusing on the role of noise and spatial heterogeneity, we develop and investigate two mechanistic spatial models of polarisome formation, one deterministic and the other stochastic, and compare the contrasting predictions of these two models against experimental phenotypes of wild-type and mutant cells. We find that the stochastic model can more robustly reproduce two fundamental characteristics observed in wild-type cells: a highly polarized phenotype via a mechanism that we refer to as spatial stochastic amplification, and the ability of the polarisome to track a moving pheromone input. Moreover, we find that only the stochastic model can simultaneously reproduce these characteristics of the wild-type phenotype and the multi-polarisome phenotype of a deletion mutant of the scaffolding protein Spa2. Significantly, our analysis also demonstrates that higher levels of stochastic noise results in increased robustness of polarization to parameter variation. Furthermore, our work suggests a novel role for a polarisome protein in the stabilization of actin cables. These findings elucidate the intricate role of spatial stochastic effects in cell polarity, giving support to a cellular model where noise and spatial heterogeneity combine to achieve robust biological function.

59 BASIC BIOLOGICAL SCIENCES↗

Evaluation of Models and Measurements to Estimate Solar Radiation for 1-Axis Tracking Modules at NREL’s SRRL

Solar radiation reaching photovoltaic (PV) modules on a 1-axis tracking system can be measured by reference cells or thermopiles. The former is often biased due to the reflection of solar radiation by the glass cover of the PV. The uncertainty can be moderated by applying a correction factor, as a function of solar incident angle and the refractive index of the glass, to the measurement. On the other hand, solar radiation on the inclined PV panels can be computed by transposition models using global horizontal irradiance (GHI) observations from thermopiles. This study examines the models and measurements to estimate solar radiation for 1-axis tracking modules at the National Renewable Energy Laboratory’s (NREL’s) Solar Radiation Research Laboratory (SRRL). The 1-minute plane-of-array (POA) irradiances from 2019 are computed using the observed GHIs and a transposition model developed by Perez et al. The POA irradiances are compared with the observation by an IMT reference cell and a Kipp & Zonen CM Pyranometer 22 (CMP22) thermopile. For the SRRL’s 1-axis tracking system with an annual solar energy of 2323.9 kWh/m 2 , the POA irradiance is overestimated by ~70 kWh/m 2 using the transposition model. This bias is reduced by more than 50% using the IMT measurements calibrated by a correction factor for a PV surface of antireflection coated glass.

POA irradiance↗

Evaluation of Models and Measurements to Estimate Solar Radiation for 1-Axis Tracking Modules at NREL's SRRL: Preprint

Solar radiation reaching photovoltaic (PV) modules on a 1-axis tracking system can be measured by reference cells or thermopiles. The former is often biased due to the reflection of solar radiation by the glass cover of the PV. The uncertainty can be moderated by applying a correction factor, as a function of solar incident angle and the refractive index of the glass, to the measurement. On the other hand, solar radiation on the inclined PV panels can be computed by transposition models using global horizontal irradiance (GHI) observations from thermopiles. This study examines the models and measurements to estimate solar radiation for 1-axis tracking modules at National Renewable Energy Laboratory’s (NREL’s) Solar Radiation Research Laboratory (SRRL). The 1-minute plane-of-array (POA) irradiances in 2019 are computed using the observed GHIs and a transposition model developed by Perez et al. The POA irradiances are compared with the observation by an IMT reference cell and a Kipp & Zonen CM Pyranometer 22 (CMP22) thermopile. For SRRL’s 1-axis tracking system with the annual solar energy of 2323.9 kWh/m2, the POA irradiance is overestimated by ~70 kWh/m2 using the transposition model. This bias is reduced by more than 50% using the IMT measurements calibrated by a correction factor for a PV surface of antireflection coated glass.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Adopting Biophysics Methods in Pursuit of Biogeophysical Research: Advancing the measurement and modeling of electrical signatures of microbe-mineral transformations impacting contaminant transport

This exploratory project involved laboratory experiments to investigate three hypotheses: (H1) Physics-based modeling of low-frequency dispersions (henceforth referred to as alpha) measured in broadband dielectric spectroscopy (DS) data can quantify pore-scale geometric changes impacting contaminant transport resulting from biomineralization; (H2) Physics-based modeling of high-frequency dispersions (henceforth referred to as beta) measured in broadband dielectric spectroscopy data can quantify rates of mineral growth in/on the cell wall; (H3) Application of this measurement and modeling approach can enhance geophysical interpretation of bioremediation experiments conducted at the RIFLE IFC by providing constraints on bioremediation efficiency (biomass concentration, mineral uptake within the cell wall, biomineralization rate). We tested H1 by performing DS measurements (alpha and beta range) on iron (Fe) particles of dimensions similar to microbial cells, dispersed within agar gels over a range of Fe concentrations. We have tested the ability of the physics-based modeling to predict volume concentrations of the Fe particles by assuming that the Fe particles are polarizable inclusions within an otherwise nonpolarizable medium. We evaluated the smallest volume concentration that can be detected with the DS method. Similar experiments and modeling have been performed on the sulfate-reducing bacteria D. vulgaris. Synchrotron x-ray absorption measurements were conducted to determine the local structure of biominerals coatings on D. vulgaris which were grown in the presence of different Fe concentrations. We imaged the mineral growth on cell wall using SEM. We used dielectric spectroscopy to differentiate between iron sulfide precipitates of biotic and abiotic nature. Biotic measurements were made on D. vulgaris bacteria grown in the presence of different concentrations of iron to form different thicknesses of iron sulfide precipitates around themselves and abiotic measurements were made on different concentrations of pyrrhotite particles suspended in agar. Results show a decrease in dielectric permittivity as a function of frequency for biotic minerals and an opposite trend is observed for abiotic minerals. Our results suggest that dielectric spectroscopy offers a noninvasive and fast approach for distinguishing between abiotic and biotic mineral precipitates.

54 ENVIRONMENTAL SCIENCES↗

Adopting Biophysics Methods in Pursuit of Biogeophysical Research: Advancing the Measurement and Modeling of Electrical Signatures of Microbe-Mineral Transformations Impacting Contaminant Transport (Final Report)

This exploratory project involved laboratory experiments to investigate three hypotheses: (H1) Physics-based modeling of low-frequency dispersions (henceforth referred to as alpha) measured in broadband dielectric spectroscopy (DS) data can quantify pore-scale geometric changes impacting contaminant transport resulting from biomineralization; (H2) Physics-based modeling of high-frequency dispersions (henceforth referred to as beta) measured in broadband dielectric spectroscopy data can quantify rates of mineral growth in/on the cell wall; (H3) Application of this measurement and modeling approach can enhance geophysical interpretation of bioremediation experiments conducted at the RIFLE IFC by providing constraints on bioremediation efficiency (biomass concentration, mineral uptake within the cell wall, biomineralization rate). We tested H1 by performing DS measurements (alpha and beta range) on iron (Fe) particles of dimensions similar to microbial cells, dispersed within agar gels over a range of Fe concentrations. We have tested the ability of the physics-based modeling to predict volume concentrations of the Fe particles by assuming that the Fe particles are polarizable inclusions within an otherwise nonpolarizable medium. We evaluated the smallest volume concentration that can be detected with the DS method. Similar experiments and modeling have been performed on the sulfate-reducing bacteria D. vulgaris. Synchrotron x-ray absorption measurements were conducted to determine the local structure of biominerals coatings on D. vulgaris which were grown in the presence of different Fe concentrations. We imaged the mineral growth on cell wall using SEM. We used dielectric spectroscopy to differentiate between iron sulfide precipitates of biotic and abiotic nature. Biotic measurements were made on D. vulgaris bacteria grown in the presence of different concentrations of iron to form different thicknesses of iron sulfide precipitates around themselves and abiotic measurements were made on different concentrations of pyrrhotite particles suspended in agar. Results show a decrease in dielectric permittivity as a function of frequency for biotic minerals and an opposite trend is observed for abiotic minerals. Our results suggest that dielectric spectroscopy offers a noninvasive and fast approach for distinguishing between abiotic and biotic mineral precipitates.

54 ENVIRONMENTAL SCIENCES↗

Thermal & Electrochemical Power Plant Design and Cost Estimation

Public textbook for "Thermal & Electrochemical Power Plant Design and Cost Estimation: Version#1" This public textbook is an extension of class notes from Carnegie Mellon University courses: Energy System Modeling (24-722) and Fuel Cell Systems (24-262), taught by Dr. Nicholas Siefert between 2010-2021. Textbook includes some references to class notes from Dr. Shawn Litster, Department of Mechanical Engineering, Carnegie Mellon University. Textbook covers the equilibrium and nonequilibrium thermodynamics of power systems as well as an overview of system and economic modeling of these systems. There is in-depth coverage of (a) entropy generation, (b) exergy and (c) the redox state of molecules in equilibrium with the natural environment. This textbook is integrated with other materials (such as lecture slides, solved homeworks, and solved exams) that will be posted to the PowerShare: Energy Systems Modeling group on EDX. Publication Number: DOE/NETL-2023/3913

30 DIRECT ENERGY CONVERSION↗