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DOE OSTI2020

BioSTEAMDevelopmentGroup/thermosteam

BioSTEAM is a fast and flexible package for the design, simulation, and techno-economic analysis of biorefineries under uncertainty. BioSTEAM’s framework is built to streamline and automate early-stage technology evaluations and to enable rigorous sensitivity and uncertainty analyses. Complete biorefinery configurations are available at the Bioindustrial-Park GitHub repository, BioSTEAM’s premier repository for biorefinery models and results. The long-term growth and maintenance of BioSTEAM is supported through both community-led development and the research institutions invested in BioSTEAM. Through the open-source and community-lead platform, BioSTEAM aims to foster communication and transparency within the biorefinery research community for an integrated effort to expedite the evaluation of candidate biofuels and bioproducts. Additionally, an agile life cycle assessment (LCA) platform has been designed to interface with BioSTEAM, BioSTEAM-LCA. This open-source, installable package allows users to perform streamlined LCAs of biorefineries. The focus of BioSTEAM-LCA is to streamline and automate early-stage environmental impact analyses of processes and technologies, and to enable rigorous sensitivity and uncertainty analyses linking process design, performance, economics, and environmental impacts. ThermoSTEAM is a standalone thermodynamic engine capable of estimating mixture properties, solving thermodynamic phase equilibria, and modeling stoichiometric reactions. ThermoSTEAM builds upon chemicals, the chemical properties component of the Chemical Engineering Design Library, with a robust and flexible framework that facilitates the creation of property packages. The Biorefinery Simulation and Techno-Economic Analysis Modules (BioSTEAM) is dependent on ThermoSTEAM for the simulation of unit operations.

Cortes-Peña, Yoel↗

DOE OSTI2023

Visual Style Elements in Human–System Interface Design for Nuclear Power Operations: Does Style Affect Performance and Preference?

As the world increasingly adopts renewable and sustainable energy systems, transitionary solutions include nuclear power, which currently provides 20% of the United States’ electricity and is the largest single source of carbon-free electricity generation. Advanced reactors are a critical component of a carbon-free mixed energy portfolio that require careful design of first-of-a-kind control rooms. The application of Human Factors Engineering (HFE) is essential for scientific and iterative testing of novel human–system interface (HSI) concepts to ensure effective, efficient, and safe plant operations. Microworlds are simulators that use simplified physics models and control systems to distill nuclear power operations into essential functions. HFE scientists used the Rancor Microworld Simulator to obtain preference and performance metrics for novel and traditional static HSI design styles. Participants comprised advanced reactor company employees and nuclear industry consultants. A mixture of quantitative and qualitative data was captured. There was a preference for the basic graphical style that included high contrast and traditional color scheme elements. No single HSI design outperformed the others, and the participants did not perform better using their preferred HSI style. We report this experiment is the first in a series of HFE testing for HSIs in advanced reactor control room development. Clear user preferences emerged for elements within static displays. The cutting-edge neumorphic style was the least preferred. Future directions include tests of dynamic displays. HFE is used in evaluating and designing HSI devices that will improve the efficiency and safety of advanced nuclear power operations.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

DNS of ignition and flame stabilization in a simplified gas turbine premixer

With the increasing need for fuel flexibility, mitigation of auto-ignition (AI) inside gas turbine (GT) premixers becomes crucial. They must be designed to yield a sufficiently homogeneous fuel-air mixture to achieve low emissions while at the same time avoiding the occurrence of AI and subsequent flame stabilization. This challenge requires a detailed understanding of turbulent mixing and chemistry interactions. In the present work, a direct numerical simulation (DNS) of an array of jets in crossflow (JICF), representative of an industrial GT premixer, is reported to shed light on these complex phenomena. It is found that AI kernels form in the aft part of the premixer and coalesce into a flame front that then propagates upstream, mainly through the boundary layer, and successively engulfs the jets. This, therefore, suggests a significant role of the jet array pattern on the flame stabilization. It is noted that AI kernels continue to form independently during the whole time of the simulation. To clarify the contribution of AI and diffusion in the ignition kernels and the main flame, chemical explosive mode analysis (CEMA) is employed jointly with a kernel tracking algorithm. It is found that during the initial formation of the flame, many ignition kernels form in mixtures with low scalar dissipation rate and large contribution from AI mode. As they quickly grow, they merge into a single flame front that becomes increasingly more diffusion-assisted over time, balancing the AI mode. Turbulence is shown to have a significant enhancing effect in lean premixed flames, but further analysis is required to fully characterize it. These findings are relevant for the industrial premixer studied, and also for novel micromix concepts that may be used in the next generation of GT combustion systems.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Measurement of Convective Heat Transfer Coefficients With Supercritical CO 2 Using the Wilson-Plot Technique

This paper describes the measurement of convective heat transfer coefficients and friction factors for sCO 2 flowing in a smooth tube and compares the results with published correlations for validation. The paper also describes the Heat Exchange and Experimental Testing (HEET) rig recently designed and built at the U.S. Department of Energy’s (DoE’s) National Energy Technology Laboratory (NETL) in Morgantown, WV. Here, the Wilson-plot technique used for measuring the heat transfer coefficients is described along with the data reduction process. The Wilson-plot technique was chosen as the basis for the design of NETL’s HEET rig. Advantages of the Wilson-plot technique include the (1) ability to measure high convective heat transfer coefficients accurately, (2) ability to measure average heat transfer coefficient for complicated heat exchange geometries like those produced using additive manufacturing, (3) ability to measure heat transfer coefficients on both sides of a heat exchanger independently, and (4) simplicity of experimental setup. Capabilities of the HEET rig include pressure to 24 MPa (3500 psig), temperature to 538 °C (1000 °F), mass flow rate to 1.5 kg/s (3 lb/s), and Re to 500,000. The rig is designed to operate with pure CO 2 or a mixture of CO 2 and up to 10% N2 by volume to study the impact of gas mixtures typical of direct-fired sCO 2 power cycles on the convective heat transfer and pressure drop. Preliminary tests in the HEET rig were performed with smooth stainless-steel tube and pure CO 2 , and the results were compared with published correlations for Nusselt number (Nu) and friction factor. Over a Reynolds number (Re) range from 58,000 to 228,000, measured Nu was compared to predictions using the Dittus and Boelter equation (Kreith and Bohn, 1993, “Principles of Heat Transfer, West Publishing Company”) within 5% and measured friction factors were compared to predictions using the McAdams correlation (“McAdams, 1954, “Heat Transmission,” 3rd ed., McGraw Hill, New York)” for smooth tube to be within 5%.

42 ENGINEERING↗

DOE OSTI2021

Performance evaluation of a Terry GS-2 steam impulse turbine with air-water mixtures

Terry steam turbines are widely used in various industries because of their robust design. Within the nuclear power generation industry, they are used in the Reactor Core Isolation Cooling System to remove decay heat during reactor isolation events. During the Fukushima Daiichi nuclear power station disaster in Japan in 2011, the Reactor Core Isolation Cooling System and associated Terry turbine operated for over 70 hours in Unit 2; this runtime is well beyond the expected operating duration. Theories suggest the turbine was subjected to a two-phase inlet flow, which could degrade the turbine performance. In this work, an experimental test rig was constructed to test a full-scale Terry model GS-2 steam turbine under two-phase air/water flows. Steady-state efficiency and torque performance maps of the turbine were developed over a range of turbine inlet pressures (1.38–4.83 bar or 20–70 psia), air mass fractions (0.05–1.0) and rotational speeds up to 4000 RPM. Furthermore, turbine performance followed expected trends with torque varying linearly and efficiency varying quadratically with rotational speed. In addition, high-speed images of the two-phase flow entering the turbine were also analyzed to understand how changes in inlet pressure and air mass fraction affect the flow regime and homogenization. The present tests with air–water two-phase mixtures are an important step towards providing an understanding of the full-scale Terry turbine’s behavior and performance curves under two-phase conditions. The results of this work will be combined with air/water and steam/water data gathered using a small-scale Terry ZS-1 steam turbine in order to understand the scaling relationship between large and small size Terry turbines and fluid pairs. The combined data set will enable further development of analytical models over a wide range of conditions and may be used to provide technical justification for expanded use of the Terry turbines in nuclear power plant safety systems and other systems.

42 ENGINEERING↗

DOE OSTI2021

Separating Miscible Liquid–Liquid Mixtures Using Supported Ionic Liquid Membranes

Supported liquid membranes (SLMs) are promising in separating miscible liquid–liquid mixtures, which has been a key challenge in wastewater treatment and other applications. However, SLMs suffer from poor durability due to the loss of the liquid phase. In current work, ionic liquids (ILs) with high stability have been impregnated into polyvinylidene fluoride membranes to separate miscible benzene–heptane mixtures. The two imidazolium-based ILs, that is, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF 6 ]) and 1-butyl-3-methylimidazolium tris(pentafluoroethyl) trifluorophosphate ([BMIM][FAP]), were tested in supported ionic liquid membranes (SILMs) for the benzene–heptane separation. Both ILs show successful separation within 48 h as indicated by nuclear magnetic resonance results. Compared to the SILM with [BMIM][FAP], the SILM with [BMIM][PF 6 ] has lower throughput and higher selectivity. The higher selectivity can be attributed to the higher hydrophilicity of [BMIM][PF 6 ], which results in strong repulsion against heptane. The lower throughput can be attributed to the higher hydrophilicity as well since it lowers the solubility of benzene in [BMIM][PF 6 ]. The stability of IL in SILMs has also been investigated via multiple separation cycles. The scanning electron microscopy, weight change of SILMs, and separation results indicate that the separation efficiency of the [BMIM][PF 6 ] SILM does not degrade for up to 144 h. The SILM has been further optimized with curvature design (i.e., curved SILM) to increase the interfacial area and thus increase the separation throughput, where the curved SILM separation device was 3D-printed. Here, the findings here have important implications on design and application of SILMs in separating miscible liquid–liquid mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Enabling Entrained-Flow Gasification of Blends of Coal, Biomass and Plastics (Final Report)

This project demonstrated the technical feasibility of gasifying blends of coal, biomass and mixed waste plastics in a high pressure entrained-flow gasifier for production of hydrogen. This was achieved by creating slurries of coal, biomass pyrolysis liquids and liquefied plastic oil. Specific objectives of the project included (1) determining compositions of coal-biomass-plastic mixtures that produce a stable slurry suitable for pumping to high pressure, (2) designing and testing a novel burner to effectively atomize the mixed feedstock slurry in a pressurized gasifier, and (3) acquiring first-of-a-kind performance data for pressurized, oxygen-blown entrained-flow gasification of slurried blends of coal, biomass and plastic. A key focus of the project was preparation of mixtures of coal, biomass and plastic. To facilitate easy pumping to high pressure, slurries were created using (i) bioliquid resulting from a well-established rapid thermal treatment pyrolysis process, (ii) oil produced from waste plastic via an available thermal conversion process, and (iii) ground coal. Lab-scale tests were conducted to evaluate viscosity and stability/propensity for the mixtures to separate over time. Larger batches of the most promising slurry compositions were prepared and subjected to pumping studies. It was found that mixtures containing less than about 40% coal and less than about 30% plastic oil were stable and of low enough viscosity to facilitate pumping to high pressure. A high-performance hot oxygen burner (HOB) was designed and fabricated for use in an existing 1 ton/day pressurized entrained-flow gasifier. Ex-situ testing demonstrated that the HOB provides excellent atomization of the slurries and creates a very uniform and robust flame. Performance of the HOB in the gasifier was exceptional and resulted in better conversion to syngas than any previous generation of burner. Fabricating the HOB for this project was challenging due to the relatively small scale of the gasifier. Performance in larger-scale systems is expected to be even better. Gasification of mixtures of coal, bioliquid and plastic oil proved to be relatively easy. The gasifier was able to be started up, pressurized and transitioned to the blended slurry feedstock with no technical difficulty. Syngas rich in CO and H 2 , with relatively low concentrations of CO 2 , was produced. During startup and at low gasification temperatures, soot formation was observed, as is typical for gasification of petroleum-based feedstocks. No slag buildup was observed under the conditions tested. The project was successful in demonstrating the technical feasibility of the concept. Future development should broaden the range of feedstocks under consideration, more deeply explore performance of the gasifier, and evaluate scale-up and implementation strategies.

08 HYDROGEN↗

DOE OSTI2020

toughio v1.2.2

TOUGH is a widely used general purpose numerical simulator designed for fluid and heat flows of multiphase, multicomponent fluid mixtures in porous and fractured media, which has been applied to many real-world problems such as underground geological storage, geothermal reservoir engineering or nuclear waste disposal, to name a few. `toughio` is a lightweight, object-oriented and vectorized Python library that aims to provide user-friendly routines to facilitate pre- and post-processing of a TOUGH simulation. Although its primary target is the latest version TOUGH3, `toughio` can also be used to read/write TOUGH2 input/output files. Currently, to the best of our knowledge, only PyTOUGH offers an exhaustive number of features to carry out a complete TOUGH simulation using a scripting language. `toughio` and PyTOUGH share the same objectives, yet with different approaches and philosophies. On the one hand, a PyTOUGH mesh is represented as a MULGRAPH geometry where elements can be unstructured horizontally but only layered vertically. It also checks that the model parameters are valid to ensure that a TOUGH simulation runs smoothly. On the other hand, although it provides basic meshing features, `toughio` mostly relies on common third-party softwares (e.g. Abaqus, FLAC3D, Gmsh, LaGriT) to generate the mesh by importing and converting it to a TOUGH mesh, which also conveniently facilitates the coupling of TOUGH with any other simulator that also supports the same mesh formats. Besides, `toughio` is designed to be just a TOUGH input and output file reader/writer. It assumes that the user knows what he is doing and does not verify the validity of the model parameters (`toughio` does verify the functional arguments).

Luu, Keurfon↗

DOE OSTI2024

Learning Molecular Mixture Property Using Chemistry-Aware Graph Neural Network

Recent advances in machine learning (ML) are expediting materials discovery and design. One significant challenge facing ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their flexible configurations. This complexity is particularly evident in molecular mixtures, a frequently explored space for materials, such as battery electrolytes. Owing to the complex structures of molecules and the sequence-independent nature of mixtures, conventional ML methods have difficulties in modeling such systems. Here, we present MolSets, a specialized ML model for molecular mixtures, to overcome the difficulties. Representing individual molecules as graphs and their mixture as a set, MolSets leverages a graph neural network and the deep sets architecture to extract information at the molecular level and aggregate it at the mixture level, thus addressing local complexity while retaining global flexibility. We demonstrate the efficacy of MolSets in predicting the conductivity of lithium battery electrolytes and highlight its benefits in the virtual screening of the combinatorial chemical space. Published by the American Physical Society 2024

Zhang, Hengrui (ORCID:0000000231831654)↗

DOE OSTI2024

Non-equilibrium pathways to emergent polar supertextures

Ultrafast stimuli can stabilize metastable states of matter inaccessible by equilibrium means. Establishing the spatiotemporal link between ultrafast excitation and metastability is crucial to understand these phenomena. Here, in this work, we utilize single-shot optical pump–X-ray probe measurements to capture snapshots of the emergence of a persistent polar vortex supercrystal in a heterostructure that hosts a fine balance between built-in electrostatic and elastic frustrations by design. By perturbing this balance with photoinduced charges, an initially heterogeneous mixture of polar phase disorders within a few picoseconds, leading to a state composed of disordered ferroelectric and suppressed vortex orders. On the picosecond–nanosecond timescales, transient labyrinthine fluctuations develop, accompanied by the recovery of the vortex order. On longer timescales, these fluctuations are progressively quenched by dynamical strain modulations, which drive the collective emergence of a single vortex supercrystal phase. Our results, corroborated by dynamical phase-field modelling, reveal non-equilibrium pathways following the ultrafast excitation of designer systems to persistent metastability.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Electrolyte design for LiF-rich solid–electrolyte interfaces to enable high-performance microsized alloy anodes for batteries

Lithium batteries with Si, Al or Bi microsized (>10 µm) particle anodes promise a high capacity, ease of production, low cost and low environmental impact, yet they suffer from fast degradation and a low Coulombic efficiency. In this paper, we demonstrate that a rationally designed electrolyte (2.0 M LiPF 6 in 1:1 v/v mixture of tetrahydrofuran and 2-methyltetrahydrofuran) enables 100 cycles of full cells that contain microsized Si, Al and Bi anodes with commercial LiFePO 4 and LiNi 0.8 Co 0.15 Al 0.05 O 2 cathodes. Alloy anodes with areal capacities of more than 2.5 mAh cm -2 achieved >300 cycles with a high initial Coulombic efficiency of >90% and average Coulombic efficiency of >99.9%. These improvements are facilitated by the formation of a high-modulus LiF–organic bilayer interphase, in which LiF possesses a high interfacial energy with the alloy anode to accommodate plastic deformation of the lithiated alloy during cycling. Lastly, this work provides a simple yet practical solution to current battery technology without any binder modification or special fabrication methods.

25 ENERGY STORAGE↗

DOE OSTI2022

Anaerobic Biohydrogenation of Isoprene by Acetobacterium wieringae Strain Y

Isoprene is a ubiquitously distributed, biogenic, and climate-active organic compound. Microbial isoprene degradation in oxic environments is fairly well understood; however, studies exploring anaerobic isoprene metabolism remain scarce, with no isolates for study available. Here, we obtained an acetogenic isolate, designated Acetobacterium wieringae strain Y, which hydrogenated isoprene to a mixture of methyl-1-butenes at an overall rate of 288.8 ± 20.9 μM day -1 with concomitant acetate production at a rate of 478.4 ± 5.6 μM day -1 . Physiological characterization demonstrated that isoprene was not utilized in a respiratory process; rather, isoprene promoted acetogenesis kinetically. Bioinformatic analysis and proteomics experiments revealed the expression of candidate ene-reductases responsible for isoprene biohydrogenation. Notably, the addition of isoprene to strain Y cultures stimulated the expression of proteins associated with the Wood-Ljungdahl pathway, indicating unresolved impacts of isoprene on carbon cycling and microbial ecology in anoxic environments (e.g., promoting CO 2 plus H 2 reductive acetogenesis while inhibiting methanogenesis). Our new findings advance understanding of microbial transformation of isoprene under anoxic conditions and suggest that anoxic environments are isoprene sinks.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30

The electrolytes of the today omnipresent lithium-ion batteries (LIBs) have for more than 25 years been based upon 1 M LiPF 6 in a 50:50 EC:DMC mixture—commonly known as LP30. The success of the basic design of the LP30 electrolyte, with many variations and additions made over the years, is unchallenged. Yet, some molecular level fundamentals of LP30 are surprisingly elusive: the structure of the first solvation shell of the Li + cation is still a topic of current debate; the details of the dynamics are not fully understood; the interpretation of structural and dynamic properties is highly dependent on the analysis methods used; the contributions by different species to the ion transport and the energetics involved are not established. We here apply dynamic structure discovery analysis as implemented in CHAMPION to molecular dynamics simulation trajectories to bring new light on the structure and dynamics within LP30 and especially the (Li + ) ion transport to rationalize further development of LIB electrolytes.

25 ENERGY STORAGE↗

DOE OSTI2021

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

We report surrogate mixtures are routinely used for understanding gasoline fuel combustion in engine simulations. The general trend in surrogate formulation has been to increase the number of fuel components in a mixture to better emulate real fuel properties. Recently, a new surrogate design strategy based on functional group analysis of real gasolines was proposed using a minimal number of species [minimalist functional group (MFG)-approach]. MFG surrogates (having just one or two components) could experimentally capture the ignition delay time (IDT), threshold sooting index, and smoke point of different gasoline fuels with hundreds of components. However, other combustion characteristics were not explored, and kinetic modeling of MFG surrogates was not reported. These aspects are addressed in this paper, where the combustion behavior of MFG surrogates for various gasolines was assessed by simulating IDT, jet-stirred reactor oxidation, and premixed laminar flame speeds using chemical kinetic modeling. MFG simulations were compared with experimental data of the real gasolines as well as with the more complex multicomponent (five to nine species) surrogates. This study reveals that binary MFG surrogate mixtures are capable of accurately simulating the combustion behavior of more complex gasoline fuels with hundreds of components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Puck Loop Seal (Final Project Technical Report)

Sandia National Laboratories (SNL) is advancing technical capabilities used in passive loop seals. The “Puck” seal used a set of International Atomic Energy Agency (IAEA) requirements for new passive loop seals published in 2020 as a design guide. The seal is based on an oxygen-sensitive inner mixture encased in an oxygen-impermeable shell, is monolithic rather than two-part, incorporates self-capturing wire features, contains colored water beads and bubbles formed during processing as unique identifiers (UIDs), and visually indicates tamper (whether from seal body penetration or from seal wire removal) by irreversibly changing the seal body from multi-colored to black. This paper will provide details on the design, development, and testing of Puck seal prototypes.

42 ENGINEERING↗

DOE OSTI2025

Simulated Moving Bed Process for CO 2 Capture from Humid Postcombustion Flue Gases Using MUF-16

Simulated moving bed (SMB) designs are increasingly being adapted for the separation of multicomponent gaseous mixtures. In this work, we develop a modified SMB process for capturing CO 2 from humid postcombustion flue gas using MUF-16 (MUF = Massey University Framework). MUF-16 shows excellent selectivity for CO 2 over N 2 , moderate heats of adsorption for CO 2 and H 2 O, and no competitive sorption of CO 2 over water at relative humidities relevant to postcombustion capture. We utilize these characteristics to propose a continuous process that uses N 2 from the feed as the desorbent for the water, eliminating the need for a separate desiccant bed and allowing for localized heating during desorption for H 2 O-saturated MOF beds. Single-component isotherms, single-column breakthrough experiments, and SO 2 stability tests suggest the excellent suitability of MUF-16 to this separation via the proposed SMB design.

CO2 capture from humid flue gas↗

DOE OSTI2020

ATOMIC Simulations and Experimental Data for Sodium and Copper Mixtures

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

ATOMIC Simulations and Experimental Data for CaCO3 Mixtures

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [1] and are used to develop a statistical characterization of matrix effects. Our overall suite of simulations includes contains several sets of simulations: training and validation sets of simulations for three and four element mixtures of calcium, carbon, oxygen, and nitrogen (included to account for atmosphere) along with simulations of the individual elements. The 4-element simulations include the mixture of all four elements mentioned and for each of the four individual elements. The 3-element simulations include output for the mixture of calcium, carbon, oxygen and for these three individual elements. The training data were produced using a 600-run design, shown in Figure 1, that varies input parameters temperature (T), electron density (Ne), and proportion of the elements calcium, carbon, oxygen, and nitrogen (Ca; C; O; N) for the 4 element output. The 3-element output includes all parameters except for the proportion of nitrogen. The element proportions (all the variables but T and Ne) sum to one and are unused in the single-element simulations. The validation data was produced with a 80-run design shown in Figure 2. The training and validation simulation outputs for the 4-element simulations for the mixture and for the single element calcium are shown as sample simulations in Figures 3 and 4 respectively. The simulations produce spectra over a range of 190nm - 950nm that roughly mimics the range collected by the SciAps Z-300 LIBS instrument that was used for the experimental data. The measured spectra for a CaCO3 (which may include contribution from Earth's atmosphere) in the experiment is shown in in Figure 5. All files are kept in directories whose names indicate the elemental composition (CaCO3, Ca, C, O, or N), number of elements (3 or 4), and purpose (training, which is not labeled in the file name, or validation) with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file. [1] J Colgan, EJ Judge, DP Kilcrease, and JE Barefield II. Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra. Spectrochimica Acta Part B: Atomic Spectroscopy, 97:65{73}, 2014.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗